"Molecule ChEMBL ID","Smiles","pIC50"
"CHEMBL524266","Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1",6.84
"CHEMBL444169","COc1ccc(-c2c[nH]c3c2-n2cccc2/C3=N/O)cc1O",5.26
"CHEMBL1824331","COc1ccc(CNC(=O)Nc2cc(-c3cccnc3F)ccn2)cc1",7.01
"CHEMBL1938953","Clc1ccc(-n2cc(-c3ccncc3)nn2)cc1",5.96
"CHEMBL1099290","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CN(C)C)cc21",6.43
"CHEMBL1210476","CCCCC(=O)Nc1ncnc2[nH]c(-c3cccc(C#N)c3)nc12",5.91
"CHEMBL1092754","Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)NCCO)cc3)ccnc21",8.23
"CHEMBL1938964","c1cc(-c2cnnn2C2C3CC4CC(C3)CC2C4)ccn1",5.58
"CHEMBL491064","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(C3CC3)ccc21",6.63
"CHEMBL1095040","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12",8.15
"CHEMBL351801","O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1cccc(O)c1",5.83
"CHEMBL1082237","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12",7.36
"CHEMBL469736","N#Cc1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1",7.04
"CHEMBL325654","COc1cc2c(cc1OC)-c1[nH]c3ccc(C#N)cc3c1CC(=O)N2",7.75
"CHEMBL595061","CCOC(=O)c1sc(SC(C)=O)cc1O",4.6
"CHEMBL288064","Ic1cccc(CSc2nnc(-c3ccncc3)o2)c1",6.41
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",6.98
"CHEMBL260000","NCC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",6.35
"CHEMBL522751","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(I)ccc21",7.46
"CHEMBL491447","Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cccc(CO)c21",8.29
"CHEMBL2207946","O=C1CC(c2cccs2)Sc2ccccc2N1Cc1ccccc1",4.32
"CHEMBL2386100","CNCCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21",6.39
"CHEMBL3734985","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2c1",6.51
"CHEMBL4073799","N=C1N[C@H]2c3c([nH]c(Br)c3Br)C(=O)C3CCC[C@@]32N1",5.52
"CHEMBL113168","Nc1nonc1-n1nnc(C(=O)NCCc2ccncc2)c1CN1CCCCC1",5.94
"CHEMBL461261","Cn1cnc2ccc(-c3nnc(SCc4cccc(C(F)(F)F)c4)o3)cc21",8.03
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",7.38
"CHEMBL490842","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(CCC(=O)O)c21",8.92
"CHEMBL250369","CC(C)c1cc(NCc2cccnc2)n2ncc(Br)c2n1",6.38
"CHEMBL105477","CN1CCOCCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1",8.22
"CHEMBL249947","Fc1ccccc1-c1cc(NCc2ccccc2)n2ncc(Br)c2n1",4.82
"CHEMBL251393","Brc1cnn2c(NCc3cccnc3)cc(C3CCCCC3)nc12",7.57
"CHEMBL1682848","COc1ccccc1C1CCCN(c2cc(-c3ccncn3)cc(=O)n2C)C1",5.63
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.7
"CHEMBL573480","COC(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",6.7
"CHEMBL574613","CC[S@+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",7.7
"CHEMBL611357","Cc1c(CC(=O)Cl)csc1C(=O)CCl",5.3
"CHEMBL398621","Clc1ccccc1-c1cc(NCOc2cccnc2)n2ncc(Br)c2n1",7.46
"CHEMBL404208","Brc1cnn2c(NCc3cccnc3)cc(-c3cccs3)nc12",6.32
"CHEMBL1080932","Cn1cc(C2=C(N3CCOCC3)C(=O)NC2=O)c2ccccc21",5.09
"CHEMBL2386092","O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCCCC2)CC3)=C1c1coc2ccccc12",8.72
"CHEMBL2386102","COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2ccccc21",7.7
"CHEMBL3736418","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCCNC(=O)c4ccccc4)CC3)c2c1",6.24
"CHEMBL491859","Cn1cc(C2=C(c3coc4cc(F)c(F)cc34)C(=O)NC2=O)c2ccc3ccccc3c21",6.5
"CHEMBL206109","NS(=O)(=O)c1ccc(Nc2cc(OCC3CCCCC3)nc3ncnn23)cc1",4.54
"CHEMBL3828352","Cc1nc2ccccc2n1Cc1nnc(NC2CCCCC2)s1",6.39
"CHEMBL2022423","Br.c1ccc(Cn2s/c(=N/Cc3cccnc3)nc2-c2ccccc2)cc1",5.96
"CHEMBL2024370","Br.COc1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2ccccc2)cc1",5.92
"CHEMBL3763728","O=C(/C=C(O)/C=C/c1ccc(OCc2ccccc2)cc1)/C=C/c1ccc(OCc2ccccc2)cc1",5.6
"CHEMBL323944","Nc1nonc1-n1nnc(-c2n[nH]c(-c3ccncc3)n2)c1CN1CCCC1",6.62
"CHEMBL3951486","O=C(CCc1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",5.99
"CHEMBL3410100","O=C(Nc1cc(-c2ccc3ccncc3c2)ccn1)C1CC1",7.13
"CHEMBL231950","C/C(=C1/SC(=N)NC1=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1",6.37
"CHEMBL3298402","CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(-c3ccncc3)cn21",5.34
"CHEMBL4284111","CS(=O)(=O)c1cccc(N2C(=O)CC(c3ccc(C(=O)NCc4cccc(Cl)c4)cc3)Sc3ccccc32)c1",4.75
"CHEMBL347419","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(O)c1",6.39
"CHEMBL1801628","Nc1c(Br)cc(C(=O)C(Br)Br)cc1Br",6.3
"CHEMBL332678","CC(=O)OCn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",7.12
"CHEMBL362558","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2",9.15
"CHEMBL380946","CCCCNC(=O)N1Cc2n[nH]c(NC(=O)[C@@H](C)c3ccc4ccccc4c3)c2C1",7.3
"CHEMBL4290903","COc1ccc(CNC(=O)c2ccc(C3CC(=O)N(Cc4ccccc4[N+](=O)[O-])c4ccccc4S3)cc2)cc1",4.57
"CHEMBL4283032","Cc1ccc(CNC(=O)c2ccc(C3CC(=O)N(Cc4ccccc4[N+](=O)[O-])c4ccccc4S3)cc2)cc1",4.75
"CHEMBL1834317","COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CCCC3)c12",5.82
"CHEMBL574601","C[S+]([O-])c1ccc(-c2coc3ccc(-c4nnc(S)o4)cc23)cc1",7.03
"CHEMBL2064535","N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1",6.73
"CHEMBL2334796","O=C1CC(c2ccc(F)cc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]",4.09
"CHEMBL290211","O=C(O)Cc1ccc(CSc2nnc(-c3ccncc3)s2)cc1",4.96
"CHEMBL261690","O=C(Nc1n[nH]c2nc(-c3nccs3)c(Br)cc12)C1CC1",7
"CHEMBL261518","O=C(CCCN1CCOCC1)Nc1n[nH]c2nnc(-c3ccccc3)cc12",8.3
"CHEMBL409738","CCN1CCN(CCCC(=O)Nc2n[nH]c3nnc(-c4ccccc4)cc23)CC1",8.15
"CHEMBL435045","CN(C1=C(c2ccc(Cl)cc2)C(=O)NC1=O)c1ccccc1",5.64
"CHEMBL1834116","Nc1c(F)c(NCCn2ccnc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",5.47
"CHEMBL1940904","Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CCO2",6.6
"CHEMBL518732","COc1ccc(-c2c[nH]c3c2-n2cccc2C3=O)cc1O",4.96
"CHEMBL1761791","Nc1nc(Nc2cccnc2)sc1C(=O)c1ccccc1F",7.35
"CHEMBL4204627","O=C1NC(=S)S/C1=C\c1cccc(OCCOc2ccc([N+](=O)[O-])cc2)c1",5.59
"CHEMBL495696","N#Cc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1",8
"CHEMBL3960209","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]cn1",7.31
"CHEMBL406620","COc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3n2)c1",6.9
"CHEMBL1081294","Cn1cc(C2=C(c3cccc(C[C@@H](O)CO)c3)C(=O)NC2=O)c2ccccc21",8.49
"CHEMBL1088724","Cn1cc(C2=C(c3c4n(c5ccccc35)CCN(C(N)=S)C4)C(=O)NC2=O)c2ccccc21",8
"CHEMBL4076186","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl",9.6
"CHEMBL65988","COc1cccc(-n2ncc3c(N/N=C/c4ccc(C(=O)O)cc4)ncnc32)c1",7.5
"CHEMBL4457174","Cc1nc(-c2ccc(F)c(C)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.93
"CHEMBL95827","COc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",5.66
"CHEMBL524901","c1cnn2ncc(-c3ccnc(NCCCN4CCOCC4)n3)c2c1",4.5
"CHEMBL523735","NC(=O)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1",7.7
"CHEMBL160876","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1ccc(Cl)c(C(=O)O)c1",6.96
"CHEMBL260664","O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)c(Cl)cc12)C1CC1",9
"CHEMBL352222","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.7
"CHEMBL258701","CCCC(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12",7.25
"CHEMBL1081261","Cn1cc(C2=C(N(C(=O)OC(C)(C)C)c3ccccc3)C(=O)NC2=O)c2ccccc21",5.51
"CHEMBL1080901","Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]",9.25
"CHEMBL402228","COc1ccccc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1",4.64
"CHEMBL403385","OC12CC3CC(C1)CC(Nc1nc(N[C@H]4CC[C@H](O)CC4)ncc1Br)(C3)C2",6.9
"CHEMBL404565","O=C(O)CCc1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1",7.62
"CHEMBL1834119","Nc1c(F)c(NCCc2ccncc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",7
"CHEMBL3437678","CN1C(=N)NC(=O)/C1=C\c1ccc(-c2ccc(F)cc2)o1",5.72
"CHEMBL2386093","O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCC(N4CCCCC4)CC2)CC3)=C1c1coc2ccccc12",9.28
"CHEMBL2386109","COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccnc21",7.24
"CHEMBL233554","CN(C)CCNS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=N)NC3=O)o2)cc1",6.29
"CHEMBL2334795","O=C1CC(Cc2ccccc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]",4.64
"CHEMBL2334794","O=C(CN1C(=O)CC(c2ccccc2)Sc2ccccc21)c1cccc(Cl)c1",4.42
"CHEMBL186290","Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1=O)cn3CCN(C(=O)N1CCCCC1)C2",8.28
"CHEMBL261882","CN1CCC(C(=O)Nc2n[nH]c3nc(-c4ccccc4)c(Br)cc23)CC1",6.42
"CHEMBL288448","CC(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12",6.54
"CHEMBL260417","O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)c(Br)cc12)C1CC1",9.1
"CHEMBL256518","c1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1",6.2
"CHEMBL303433","COc1cccc(-n2ncc3c(N/N=C/c4ccc(NS(C)(=O)=O)cc4)ncnc32)c1",7.8
"CHEMBL175956","O=C1NC(=O)C(c2cn(-c3cccnc3)c3ccccc23)=C1c1[nH]nc2ccccc12",6.7
"CHEMBL360304","CN(C)CCCn1nc(C2=C(c3cn(-c4cccc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21",6.05
"CHEMBL260344","O=C(Nc1n[nH]c2nc(-c3ccccc3)ccc12)C1CC1",6.37
"CHEMBL4566059","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)CN3CCCC3=O)c2)[nH]1",6.9
"CHEMBL302048","COc1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1",7.5
"CHEMBL256307","O=C(O)c1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1",5.38
"CHEMBL337300","O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12",8.05
"CHEMBL3929715","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1ccncc1",7.36
"CHEMBL321529","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCN(CCO)CCOCCn1cc2c2ccccc21",7.4
"CHEMBL3734895","COc1ccc(-c2ccc3[nH]nc(C(=O)NCC4CCN(Cc5ccc(C(=O)O)o5)CC4)c3c2)cc1",6.52
"CHEMBL4536012","CCc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.31
"CHEMBL1630483","COc1ccc(Nc2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc1",7.28
"CHEMBL182560","COc1ccc(-c2cc3c(NC(=O)CCSC)ncnc3o2)cc1",6.27
"CHEMBL156801","CN(C1=C(c2cccc([N+](=O)[O-])c2)C(=O)NC1=O)c1ccccc1",5.85
"CHEMBL3410087","NC(=O)c1cnc(-c2ccnc(NC(=O)C3CC3)c2)s1",7.89
"CHEMBL1940907","CC1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn(c23)C12CCC2",8
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",7.22
"CHEMBL52551","SC1=Nc2ccccc2-c2[nH]c3ccc(Br)cc3c2C1",5.7
"CHEMBL328164","CSC1=Nc2ccccc2-c2[nH]c3ccc(Br)cc3c2C1",5.92
"CHEMBL593375","Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2c1",6.33
"CHEMBL3401117","Cn1c(N2CCOC(C3CCC3)C2)nc(-c2ccncc2F)cc1=O",7.92
"CHEMBL4100927","CCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.13
"CHEMBL449063","O=c1sn(-c2ccccc2)c(=O)n1CCCl",6.26
"CHEMBL3110134","O=C1NC(=O)c2c1c1cnn(-c3ccccc3)c1n1cccc21",5.77
"CHEMBL4781618","CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc6ccccc6n5C)cc4)oc23)CC1",6.8
"CHEMBL558982","Br.c1ccc(/N=c2/nc(-c3ccccc3)n(-c3ccccc3)s2)cc1",6.05
"CHEMBL2024363","Br.CCCCC/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1",5.85
"CHEMBL2062565","CC(=O)Nc1cnc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1",6
"CHEMBL2064531","c1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1",6.75
"CHEMBL2386098","NCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21",6.94
"CHEMBL4104714","Cn1c(N2CCNC(c3ccc(Cl)cc3)C2)nc(-c2ccncn2)cc1=O",8.77
"CHEMBL26551","CCn1c(=O)sn(C(C)C)c1=O",4.46
"CHEMBL2391123","c1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1",6.63
"CHEMBL361833","N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)n3ncc(Br)c3n2)CC1",5.28
"CHEMBL316512","O=C1Cc2c([nH]c3cc(Cl)cc(Cl)c23)-c2ccccc2N1",5.3
"CHEMBL156524","O=C1NC(=O)C(N2CCc3ccccc32)=C1c1ccc(Cl)cc1",5.85
"CHEMBL4632671","COc1ccc(C2=C(Nc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)C(=O)NC2=O)cc1",6.72
"CHEMBL2203555","COc1cnc(NCc2ccccc2)nc1-c1cc2c([nH]1)CCNC2=O",7.01
"CHEMBL2386099","NCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)ccc21",7.39
"CHEMBL37689","COC(=O)c1cccc(CSc2nnc(-c3ccncc3)o2)c1",5.96
"CHEMBL4101293","C[C@@H]1CN(c2ccccc2C#N)CCN1c1nc(-c2ccncn2)cc(=O)n1C",8.38
"CHEMBL4075400","Cl.Cn1c(N2CCNC(c3ccc(C#N)cc3)C2)nc(-c2ccncc2)cc1=O",7.82
"CHEMBL1095366","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(O)cc3)cc12",7.1
"CHEMBL3401116","CCCCC1CN(c2nc(-c3ccncc3F)cc(=O)n2C)CCO1",7.92
"CHEMBL1940909","Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CCN2",6.26
"CHEMBL1957943","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(Cc4ccccc4)nc23)cc1",5.8
"CHEMBL4069785","Cn1c(N2CCNC(c3ccc(F)cc3)C2)nc(-c2ccncc2)cc1=O",7.75
"CHEMBL307941","Clc1ccc(C2(c3cc4[nH]ccnc-4n3)CC2)cc1",6
"CHEMBL306692","FC(F)(F)Oc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",6.5
"CHEMBL4081419","CCCCCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.65
"CHEMBL3410094","O=C1NCCc2cc(-c3ccnc(NC(=O)C4CC4)c3)ccc21",8.62
"CHEMBL366668","CN(C)CCCn1nc(C2=C(c3cn(-c4ccccc4)c4ccccc34)C(=O)NC2=O)c2ccccc21",6.57
"CHEMBL1957102","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(Cl)c2)cc1Cl",7.7
"CHEMBL252669","C1=CC2C(c3ccnc(Nc4ccccc4)n3)=C(c3ccccc3)NN2C=C1",7.22
"CHEMBL4072138","N#Cc1cccc2c(-c3ccnc(N)n3)c[nH]c12",5.29
"CHEMBL260463","NCC1(c2ccc(Cl)cc2)CCN(c2ccnc3[nH]ccc23)CC1",5.85
"CHEMBL574159","CC[S+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",7.46
"CHEMBL182904","O=C(Nc1ncnc2oc(-c3ccc(Cl)cc3)cc12)C1CC1",6
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.28
"CHEMBL178737","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2",8.89
"CHEMBL430574","O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1",6.21
"CHEMBL1940987","C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",8
"CHEMBL3091533","Cc1cnccc1-c1cc(=O)n(C)c(N2CCO[C@@H](c3ccc(F)cc3)C2)n1",5.61
"CHEMBL408732","COc1ccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3n2)cc1",4.64
"CHEMBL178769","CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Br)cnn23)cc1Cl",5.06
"CHEMBL1801635","COc1ccc(-n2cnc3cc(C(=O)CBr)ccc32)cc1",6.24
"CHEMBL2062581","CC(=O)Nc1ccc2[nH]cc(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1",6.6
"CHEMBL495771","c1cc(-c2cnn3nc(N4CCOCC4)ccc23)nc(NC2CC2)n1",4.6
"CHEMBL359794","N#Cc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1",8.3
"CHEMBL287864","Cn1sc(=O)n(-c2ccccc2)c1=O",5.7
"CHEMBL156563","CSc1ccc(NC2=C(c3ccccc3Cl)C(=O)NC2=O)cc1",6.79
"CHEMBL3735984","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)c2c1",6.19
"CHEMBL3735382","COc1ccc2[nH]nc(C(=O)NCC3CCN(C)CC3)c2c1",5.92
"CHEMBL1077213","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(CC)cc3)cc12",7.92
"CHEMBL1809119","CCOc1ccc(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)cn1",6.9
"CHEMBL1824333","COc1ccc(CNC(=O)Nc2nc3ccc(C#N)cc3s2)cc1",6.96
"CHEMBL4460479","Cc1ccc(-c2ccnc(N)c2/N=C/c2ccnc(NC(=O)C3CC3)c2)cc1",5.9
"CHEMBL1738953","O=c1[nH]cc(-c2ccc(O)cc2)c2sc(-c3ccncc3)cc12",6.9
"CHEMBL182419","O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CCCC1",8.3
"CHEMBL1083209","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(N)nc3)ccc12",5.96
"CHEMBL360573","CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(C#N)cnn23)cc1",6.34
"CHEMBL116832","O=C1Cc2c([nH]c3ccccc23)-c2cc(I)ccc2N1",6.6
"CHEMBL337642","O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCOCCn1cc2c2cccnc21",7.47
"CHEMBL1682839","Cn1c(N2CCCCC2)cc(-c2ccncn2)cc1=O",7.21
"CHEMBL63915","COc1cccc(-n2ncc3c(N/N=C/c4ccc(CN(C)C)cc4)ncnc32)c1",8.3
"CHEMBL2071607","N#Cc1ccc2nc(Nc3ccc(Oc4ncccc4C(F)(F)F)cc3)[nH]c2c1",4.51
"CHEMBL340259","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2ccccc21",6.66
"CHEMBL3401123","C[C@@H]1CN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@H](C)CO1",6.34
"CHEMBL459575","CCSc1ccc(/C=C2\NC(=O)NC2=O)cc1",5.11
"CHEMBL4210171","O=C1NC(=S)S/C1=C\c1cccc(OCCOc2ccc(Br)cc2)c1",5.45
"CHEMBL106072","O=C(CBr)c1ccc([N+](=O)[O-])cc1",5.7
"CHEMBL458636","CCOC(=O)Cn1sc(=O)n(-c2cccc(C(=O)OCC)c2)c1=O",6.33
"CHEMBL1809107","O=c1[nH]cc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3ccncc3)cc12",7.2
"CHEMBL1091081","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc([N+](=O)[O-])cc3)cc12",7.75
"CHEMBL1084684","CCCC(=O)Nc1n[nH]c2cc(CCc3ccccc3)ccc12",5.07
"CHEMBL1082235","CCCC(=O)Nc1n[nH]c2cc(Cl)ccc12",6.45
"CHEMBL178179","CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(C4CCCC4)cnn23)cc1",4.66
"CHEMBL562814","CN(C)CCCn1cc(C2=C(n3ccc4ncccc43)C(=O)NC2=O)c2ccc(Br)cc21",5.65
"CHEMBL4169204","CN(C)C1Cn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)CN1C=O",8.8
"CHEMBL256366","O=[N+]([O-])c1cnc(Nc2ccccc2)nc1Nc1ccccc1",5.55
"CHEMBL341655","CC(=O)c1csc(C(=O)CCl)c1",5.1
"CHEMBL604712","CC(C)(C)C(=O)N1Cc2c(NC(=O)c3cc(F)cc(F)c3)n[nH]c2C1(C)C",5.44
"CHEMBL3933598","COc1ccnc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)c1C#N",5.62
"CHEMBL562023","Cn1cc(C2=C(c3cc(Cl)ccc3Cl)C(=O)NC2=O)c2ccccc21",8.15
"CHEMBL105712","O=C(CCl)c1ccccc1",4.3
"CHEMBL157258","O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.03
"CHEMBL406644","O=C(Nc1n[nH]c2nc(-c3nccs3)c(Br)cc12)C1CCCC1",7.8
"CHEMBL160968","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1ccccc1",6.29
"CHEMBL260345","O=C(Nc1n[nH]c2nc(-c3ccc(O)c(O)c3)ccc12)C1CC1",8.1
"CHEMBL2435287","Cn1cc(-c2csc(-c3c[nH]c4ccccc34)n2)c2cccnc21",4.4
"CHEMBL565612","CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1",6.06
"CHEMBL4449296","CSc1nc(-c2ccnc(NC(=O)C3CC3)c2)c(-c2ccc(F)cc2)n1C",5.75
"CHEMBL540245","O=C(NCc1ccc(Cl)cc1)c1cc(-c2ccc(O)c(F)c2)n[nH]c1=O",7.41
"CHEMBL4640598","c1cc(-c2cn(C3CCOCC3)c3cnccc23)ccn1",4.35
"CHEMBL1957093","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)c(F)c1",6.4
"CHEMBL248219","CNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12",6.61
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",7.11
"CHEMBL383104","CCCCNC(=O)N1Cc2n[nH]c(NC(=O)Cc3ccc(N4CCCC4)cc3)c2C1",6.52
"CHEMBL367150","CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Cl)cnn23)cc1",5.29
"CHEMBL1809112","COc1ncc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3ccncc3)cc12",5
"CHEMBL1630474","CSc1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1",6.07
"CHEMBL26515","COc1ccc(-n2c(=O)sn(C)c2=O)cc1",5.7
"CHEMBL77540","Cc1c(-c2ccc(OS(=O)(=O)N(C)C)cc2)[nH]c2nccnc12",6.3
"CHEMBL3827511","Cc1nc2ccccc2n1Cc1nnc(Nc2ccccc2Cl)s1",6.91
"CHEMBL4089159","COC(=O)C1=C(Nc2ccccc2Cl)O/C(=C\c2c[nH]c3ncccc23)C1=O",7.29
"CHEMBL4208658","O=C1C(c2ccc3ccccc3c2)Oc2cc3c(cc2N1Cc1ccccc1)OCO3",5.16
"CHEMBL251375","CC(O)c1cc(NCc2cccnc2)n2ncc(Br)c2n1",6.3
"CHEMBL1682847","COc1ccccc1CCN(C)c1cc(-c2ccncn2)cc(=O)n1C",6.88
"CHEMBL1081260","Cn1cc(C2=C(Oc3ccccc3)C(=O)NC2=O)c2ccccc21",5.55
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.85
"CHEMBL69526","C(=N/Nc1ncnc2c1cnn2-c1cccc(NCC2CC2)c1)\c1ccncc1",5.7
"CHEMBL4177365","O=C1NC(=O)/C(=C/c2c(-c3ccccc3)[nH]c3ccccc23)S1",5.22
"CHEMBL1957089","COc1cccc(-c2ocnc2C(=O)NCc2ccncc2)c1",5.6
"CHEMBL1957091","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl",7.9
"CHEMBL2386275","COCCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(CCOC)c12",6.94
"CHEMBL2386101","CNCCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)ccc21",6.7
"CHEMBL2022422","CCOC(=O)C/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1",5.75
"CHEMBL2048672","CN(C)S(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccsc4)nc23)cc1",8.05
"CHEMBL4290418","O=C(NCc1ccc(F)cc1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.75
"CHEMBL4282621","CCCCNC(=O)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.66
"CHEMBL3093034","Cn1c(NCC(=O)c2cccc(C#N)c2)nc(-c2ccncc2)cc1=O",7.89
"CHEMBL2391118","COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c(C#N)c1",7.85
"CHEMBL3410107","CC(C)Oc1cc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O",8.36
"CHEMBL342402","O=C(CCl)c1cc(Cl)c(Cl)s1",5.6
"CHEMBL3093045","CCCn1c(CCCc2ccccc2)nc(-c2ccncc2)cc1=O",5.01
"CHEMBL2391129","O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1",7.05
"CHEMBL401056","Brc1cnn2c(NCc3cccnc3)cc(C3CC3)nc12",5.95
"CHEMBL251196","Brc1cnn2c(NCc3cccnc3)cc(C3CCNCC3)nc12",6.39
"CHEMBL336179","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCOCCn1cc2c2ccccc21",7.58
"CHEMBL109944","COCCCn1cc(C2=C(c3ccccc3O)C(=O)NC2=O)c2cccnc21",7.35
"CHEMBL305627","c1coc(-c2cc3[nH]ccnc-3n2)c1",4.82
"CHEMBL4446123","CCOC(=O)c1ncc(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.13
"CHEMBL2347053","O=C1Nc2ccccc2/C1=C/c1c[nH]nc1-c1ccccc1[N+](=O)[O-]",7.89
"CHEMBL1077282","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(C(F)(F)F)cc3)ccc12",4.98
"CHEMBL483842","CC1=C(O)/C(=C/[C@H](C)CC/C=C(/C)CCCc2coc(Cc3ccoc3)c2)OC1=O",5.64
"CHEMBL407981","CCN1CCN(CCCC(=O)Nc2n[nH]c3nc(-c4ccc(O)cc4)c(Br)cc23)CC1",8.4
"CHEMBL155680","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(O)cc1",6.91
"CHEMBL2048669","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(Cl)cc4)nc23)cc1",8
"CHEMBL2062563","CC(=O)Nc1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1",6.89
"CHEMBL1834122","COc1c(NCCCc2ccccc2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12",4.77
"CHEMBL402324","Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1",5.7
"CHEMBL469509","COc1ccc(-c2coc3ccc(-c4nnc(SCc5ccc(OC)c(C(F)(F)F)c5)o4)cc23)cc1",7.6
"CHEMBL3828624","Cc1nc2ccccc2n1CC(=O)NNC(=O)c1ccc[nH]1",6.91
"CHEMBL3901767","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)N[C@@H](CO)Cc1ccccc1",6.12
"CHEMBL4286404","O=C(NCc1ccc(Cl)cc1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.48
"CHEMBL341572","O=C(CCl)c1c(Br)sc(Br)c1Br",6
"CHEMBL103628","CN1CCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCN(C)CC1",7.37
"CHEMBL1834331","Nc1ccc(CCNc2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)cc1",6.05
"CHEMBL255735","O=C(O)/C=C\c1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1",8.15
"CHEMBL296271","Nc1nccc(-c2c[nH]c3cc(Br)c(Br)cc23)n1",5.7
"CHEMBL346721","COc1ccc(C2=C(Nc3cc(Cl)c(O)c(Cl)c3)C(=O)NC2=O)cc1",7.08
"CHEMBL317657","O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CCN(Cc2ccccc2)C1",7.85
"CHEMBL3091531","Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncc2F)cc1=O",8.13
"CHEMBL1709775","c1ccc(/N=c2\nc(-c3ccccc3)n(-c3ccccc3)s2)cc1",5.55
"CHEMBL2024369","Br.COc1ccc(-n2s/c(=N/CCO)nc2-c2ccccc2)cc1",5.34
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.14
"CHEMBL286009","CCCn1sc(=O)n(CC)c1=O",5
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL1809119","CCOc1ccc(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)cn1",5.5
"CHEMBL1957079","COc1ccc(-c2ocnc2C(=O)NCC2CCC(C(=O)N(C)C)CC2)cc1",6.5
"CHEMBL1834319","COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)c[nH]c12",6
"CHEMBL396614","N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)c(Cl)c3)o2)S1",7.85
"CHEMBL2312646","CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1",4.52
"CHEMBL2048680","COc1ccc(-c2nc3c(C(=O)Nc4cnccc4C)ccnc3[nH]2)cc1",8.7
"CHEMBL326971","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccccc1Cl",8
"CHEMBL331190","COc1cc2c(cc1OC)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2",7.89
"CHEMBL3091541","COc1cc(F)ccc1[C@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCO1",9.33
"CHEMBL306347","Clc1ccc(-c2[nH]c3nccnc3c2CC2CCCCC2)cc1",5.1
"CHEMBL3752684","NC1=NC(c2ccc(F)cc2)NC(=O)N1",4.83
"CHEMBL256367","O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1nc(-c2ccncc2)no1",5.4
"CHEMBL1957225","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C)c2)cc1Cl",5.6
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",6.7
"CHEMBL3734985","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2c1",6.51
"CHEMBL3735176","COc1ccncc1-c1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)O)o4)CC3)c2c1",8
"CHEMBL3651966","C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1",5.89
"CHEMBL2064532","N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1",7.66
"CHEMBL2062575","CC(=O)Nc1ccc2ccn(-c3cc(NCCCN(C)C)n4ncc(C#N)c4n3)c2c1",5.58
"CHEMBL3099835","CC(C)n1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",6.42
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",7.64
"CHEMBL119932","N#Cc1ccc2c(c1)-c1[nH]c3ccccc3c1CC(=O)N2",5.89
"CHEMBL2312652","CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1",4.52
"CHEMBL449317","COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O",4
"CHEMBL340935","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2cccnc21",7.77
"CHEMBL3901073","Nc1ncc(-c2ncccc2OC(F)(F)F)nc1C(=O)Nc1ncccc1N1CCC(N)(CO)CC1",5.89
"CHEMBL3401118","C[C@@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C",8.15
"CHEMBL4447545","COc1ccc(CNC(=O)Nc2nc3ccc(C#N)cc3[nH]2)cc1",7.07
"CHEMBL48082","Nc1nccc(-c2c[nH]c3ccccc23)n1",4.83
"CHEMBL3735215","O=C(O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(-c5cccc(F)c5F)cc34)CC2)o1",8
"CHEMBL1630445","O=C(O)CCN(CCC(=O)O)c1ccc(/C=C2\SC(=S)NC2=O)cc1",6.58
"CHEMBL1630452","Cc1ccc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1Cl",7.77
"CHEMBL1630467","O=[N+]([O-])c1ccc(-c2nnc(Nc3ccccc3)o2)cc1",6.68
"CHEMBL3647950","N#Cc1sc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cn3ccnc23)nc1N",7.8
"CHEMBL3401129","Cn1c(N2CCO[C@@H]3CCC[C@H]32)nc(-c2ccncc2F)cc1=O",8.38
"CHEMBL4103963","CCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2n(CC)c1=O",5.32
"CHEMBL1669585","O=C1OCC(Cc2ccc(O)cc2)=C1c1ccc(O)cc1",6.11
"CHEMBL4102694","CCCCCCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.56
"CHEMBL4075286","CCCCCCCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.33
"CHEMBL259389","Nc1n[nH]c2nc3ccccc3nc12",6
"CHEMBL4580131","Nc1nccc(-c2ccccc2)c1/N=C/c1ccnc(NC(=O)C2CC2)c1",6.2
"CHEMBL514401","COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1F",7.36
"CHEMBL77458","CN(C)c1ccc(-c2cc3[nH]ccnc-3n2)cc1",4.92
"CHEMBL1957945","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(C4CC4)nc23)cc1",6.85
"CHEMBL2048661","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4cccs4)nc23)cc1",7.92
"CHEMBL2048679","Cc1ccc(NC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4)nc23)cn1",8.1
"CHEMBL4568087","Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1",7.64
"CHEMBL4176717","O=C(Nc1cc(-c2cccc(O)c2)cc2[nH]ncc12)C1CC1",5.9
"CHEMBL4280203","O=C(NCc1ccccn1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.12
"CHEMBL1682842","COc1ccccc1CCNc1cc(-c2ccncn2)cc(=O)n1C",6.1
"CHEMBL4084955","c1cc(-c2c[nH]c3cnccc23)ccn1",5.04
"CHEMBL4445449","Cc1nc(C(N)=O)[nH]c1-c1ccnc(NC(=O)C2CC2)c1",7.89
"CHEMBL4862811","O=C(NC1CCN(Cc2ccccc2)CC1)c1cncc(NC(=O)c2ccnc3[nH]ccc23)c1",5.17
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",6.42
"CHEMBL4442834","Nc1ncccc1NC(=O)c1ccnc(NC(=O)C2CC2)c1",6.2
"CHEMBL1834124","COc1c(NCCNc2cccc3ccccc23)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12",4.58
"CHEMBL414128","O=C1CCCN2[C@@H](CC1)C[C@]13CN4CCCC/C=C\CC[C@](O)(C=C(c5nccc6c5[nH]c5c(OS(=O)(=O)c7ccc(Br)cc7)cccc56)C1CC4)[C@H]23",4.64
"CHEMBL4582385","Cc1ncc(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",5.77
"CHEMBL3652547","Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc(C2CCOCC2)n1",7.52
"CHEMBL87706","O=C1NC(=O)/C(=C/c2ccc(O)cc2)S1",5.05
"CHEMBL3647957","N#Cc1ccc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cn3nc(CNC4CC4)cc23)nc1",7.1
"CHEMBL318208","Cn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",6.4
"CHEMBL575138","COc1ccc2c(c1)-c1[nH]c3ccc(Br)cc3c1CC(=O)N2",7.82
"CHEMBL4474810","Cc1csc(-c2cnc(N)c(/N=C/c3ccnc(NC(=O)C4CC4)c3)c2)c1",6.5
"CHEMBL111005","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccc(F)cc1Cl",8.22
"CHEMBL44541","Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1",5.7
"CHEMBL3410101","O=C(Nc1cc(-c2ccc3ncccc3c2)ccn1)C1CC1",8.12
"CHEMBL3091538","COc1ccc([C@H]2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCO2)cc1",8.54
"CHEMBL3652546","Cc1cc(Nc2n[nH]c3ccc(F)cc23)nc(C2CCOCC2)n1",6.7
"CHEMBL3911800","O=C1NC(=O)/C(=C/c2ccncc2)S1",5.85
"CHEMBL4287420","O=C(NCCc1ccccc1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.68
"CHEMBL561930","O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCn2ccnc2)c2cc(Br)ccc12",6.02
"CHEMBL552406","COc1ccc2c(c1)c(C1=C(n3ccc4ncccc43)C(=O)NC1=O)cn2CCCN(C)C",4.65
"CHEMBL92361","O=C(O)Cc1c2ccccc2n2c1[nH]c(=O)c1ccccc12",4.85
"CHEMBL572973","CSc1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",7.18
"CHEMBL257823","O=C(NCCCN1CCN(c2ccccc2F)CC1)c1nc(-c2cncnc2)no1",5.52
"CHEMBL347857","O=C1NC(=O)C(c2ccccc2)=C1Nc1cc(Cl)c(O)c(Cl)c1",6.83
"CHEMBL261264","CCCC(=O)Nc1n[nH]c2ncc(-c3ccncc3)cc12",6.35
"CHEMBL249165","CSc1cc(NCc2cccnc2)n2ncc(Br)c2n1",5.93
"CHEMBL434729","Cc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)c(-c3ccccc3)nn2n1",7.4
"CHEMBL1809113","N#Cc1ccc(F)c(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)c1",8.3
"CHEMBL1878704","NC1=NC(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)S1",5.6
"CHEMBL4463440","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccncc1",8.45
"CHEMBL106072","O=C(CBr)c1ccc([N+](=O)[O-])cc1",5.7
"CHEMBL3828397","CCCCNc1nnc(Cn2c(C)nc3ccccc32)s1",6.24
"CHEMBL4174177","O=C(Nc1cc(-c2cccc(O)c2)cc2[nH]ncc12)c1ccccn1",5.8
"CHEMBL525194","c1cnn2ncc(-c3ccnc(NC4CC4)n3)c2c1",5.8
"CHEMBL2313844","N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1I",4.3
"CHEMBL257188","O=C(O)c1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3)n2)cc1",6.82
"CHEMBL406701","CCC(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12",7.37
"CHEMBL1669588","O=C1OCC(Cc2ccc(O)c(O)c2)=C1c1cc(O)cc(O)c1",5.65
"CHEMBL3735529","CCOC(=O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)o1",6.48
"CHEMBL178737","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2",8.59
"CHEMBL3091544","Cn1c(N2CCO[C@@H](c3c(F)cccc3Cl)C2)nc(-c2ccncn2)cc1=O",9.19
"CHEMBL3091543","Cn1c(N2CCO[C@@H](c3ccc(C#N)cc3F)C2)nc(-c2ccncn2)cc1=O",8.19
"CHEMBL4521500","CC(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCCc4ccccn4)cc23)cc1",8.86
"CHEMBL560585","Cn1cc(C2=C(c3nn(CCCO)c4ncccc34)C(=O)NC2=O)c2ccccc21",5.96
"CHEMBL2048663","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccoc4)nc23)cc1",9
"CHEMBL365248","COc1ccc2c(-c3ccnc(Nc4cccc(OC(F)(F)F)c4)n3)cnn2n1",7.3
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",7.14
"CHEMBL183038","O=C(Nc1ncnc2oc(-c3ccccc3)cc12)C1CCCC1",7.64
"CHEMBL134501","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cccnc2N1",5.22
"CHEMBL4584996","Cc1nc(C2CC2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",5.51
"CHEMBL4461695","NC(=O)c1nc(-c2ccc(F)c(C(F)(F)F)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.1
"CHEMBL4517450","Cc1nc(-c2ccccc2)c(-c2ccnc(NC(=O)CCn3cnnn3)c2)[nH]1",5.36
"CHEMBL4518634","CCOC(=O)c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.05
"CHEMBL2048659","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4)nc23)cc1",8.4
"CHEMBL3735986","O=C(O)c1coc(CN2CCC(CNC(=O)c3n[nH]c4ccc(-c5cccc(F)c5F)cc34)CC2)n1",8.22
"CHEMBL403233","O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@@H]21",4.99
"CHEMBL3943352","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",6.45
"CHEMBL4636075","O=C1NC(=O)C(c2ccccc2)=C1Nc1ccc(C(=O)Nc2ccccc2)cc1",6.68
"CHEMBL4647220","C=CC(=O)Nc1cccc(C2=C(c3cn(C)c4cc(OC)ccc34)C(=O)NC2=O)c1",6.16
"CHEMBL4129843","NC(=O)c1ccc(-c2ccnc(Nc3cc(-c4ccccc4)ccc3F)n2)cc1",5.6
"CHEMBL4214215","O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C1\C(=O)Nc2cc(Br)ccc21",5.38
"CHEMBL1940982","C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",6.82
"CHEMBL1940988","C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(C(=N)NO)cn1c23",7.15
"CHEMBL2024359","Br.c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2ccccc2)cc1",5.89
"CHEMBL489422","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21",8.15
"CHEMBL490861","Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(C#N)ccc21",7.88
"CHEMBL3891139","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCN1CCOCC1",7.34
"CHEMBL4643895","CCc1ccc(-n2cc(CSc3nnc(Cn4c(C(F)(F)F)nc5ccccc54)o3)nn2)cc1",6.41
"CHEMBL4637462","CN1C(=O)CC(c2ccccc2)N=C1SCc1cn(-c2cccc([N+](=O)[O-])c2)nn1",6.82
"CHEMBL4642636","COc1ccccc1-n1cc(CSC2=NC(c3ccccc3)CC(=O)N2C)nn1",5.88
"CHEMBL4082385","COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1C.Cl",7.25
"CHEMBL3661029","Fc1cnc2[nH]nc(Nc3cc(C(F)(F)F)cc(-c4ccccc4Cl)n3)c2c1",7.3
"CHEMBL4073837","Cn1c(N2CCNC(c3ccccc3Cl)C2)nc(-c2ccncn2)cc1=O",8.59
"CHEMBL4075801","Cl.Cn1c(N2CCN[C@H](c3ccc(Cl)cc3)C2)nc(-c2ccncc2)cc1=O",6.96
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.28
"CHEMBL1518160","O=C(O)CCC(=O)N1N=C(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1c1ccco1",4.86
"CHEMBL4746403","CCCNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1",6.62
"CHEMBL3736600","O=C(O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)o1",6.68
"CHEMBL296682","Nc1nccc(-c2c[nH]c3c(Br)ccc(O)c23)n1",5.6
"CHEMBL4593348","CCC(CC)CNc1c(C(N)=O)cnc2ccc(C#N)cc12",6.26
"CHEMBL3969156","COc1cc(C2=C(c3cn(CCO)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",8.52
"CHEMBL1077218","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccoc3)cc12",7.96
"CHEMBL4217077","O=C1C(c2cccc3ccccc23)Oc2cc(N3CCOCC3)ccc2N1Cc1ccc(F)cc1",5
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",5.7
"CHEMBL3093038","CC(C)Cc1nc(-c2ccncc2)cc(=O)[nH]1",5.62
"CHEMBL3736167","O=C(O)CN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(F)c4F)cc23)CC1",7.57
"CHEMBL4747410","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCc1cn(-c2c3c(nc4ccccc24)CCCC3)nn1",8.19
"CHEMBL160586","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(Cl)c(C(=O)O)c1",7.55
"CHEMBL4869592","COc1ccc2c(c1)[nH]c1cnc(NC(=O)C3CC3)cc12",5.09
"CHEMBL261720","Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F",6.85
"CHEMBL4744440","O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccs4)n3)CO[C@H]12",5.39
"CHEMBL106061","CN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1",7.15
"CHEMBL142824","Cc1ccc(C(=O)CBr)cc1",5.6
"CHEMBL427882","CN1CCN(c2cnc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)C(=O)C1",8.4
"CHEMBL182283","Cc1ccc(-c2cc3c(NC(=O)C4CC4)ncnc3o2)cc1",6.21
"CHEMBL1080901","Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]",9.22
"CHEMBL3980746","Nc1ncc(-c2cc(N3CCOCC3)ccc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1CCC(N)CC1",5.19
"CHEMBL4090172","CCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.48
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.26
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.29
"CHEMBL558512","O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCn2ccnc2)c2ccccc12",6.58
"CHEMBL3736122","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccc(OC)cc4)cc23)CC1",6.25
"CHEMBL4792749","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1cccc(C(F)(F)F)c1",5.58
"CHEMBL4794134","Cc1ccccc1Nc1cc(-c2noc(-c3ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3)n2)ccn1",5.64
"CHEMBL4462530","CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1",6.61
"CHEMBL3091673","COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)/C(=C/c1cnc[nH]1)C(=O)N3)CC2",6.57
"CHEMBL1773425","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)[nH]1",6.82
"CHEMBL1682838","CCN(CC)c1cc(-c2ccncn2)cc(=O)n1C",5.66
"CHEMBL1682853","Cn1c(N2CCCC(c3ccccc3)C2)cc(-c2ccncn2)cc1=O",5.33
"CHEMBL4081408","Cl.Cn1c(N2CCNC(c3ccc(Br)cc3)C2)nc(-c2ccncn2)cc1=O",8.09
"CHEMBL4529655","Cc1ccc(C(=O)CC2(O)C(=O)Nc3ccc(Nc4ccco4)cc32)cc1",5.76
"CHEMBL3647952","CN1CCN(CCNC(=O)c2cc3c(NCCNc4ccc(C#N)cn4)nc(-c4ccc(Cl)cc4Cl)cn3n2)CC1",7.52
"CHEMBL111298","COc1ccccc1C1=C(c2cn(CCCO)c3ncccc23)C(=O)NC1=O",8.4
"CHEMBL4648941","FC(F)(F)c1nc2ccccc2n1Cc1nnc(SCc2cn(-c3cccnc3)nn2)o1",6.82
"CHEMBL3218297","CS(=O)(=O)O.O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1",8.11
"CHEMBL4077010","Cn1cc(-c2ccncc2)c2ccncc21",5.32
"CHEMBL3914252","Nc1ncc(-c2csc(N3CCOCC3)n2)nc1C(=O)Nc1ncccc1N1CCC(N)CC1",6.68
"CHEMBL4172211","O=C(Nc1cc(-c2ccc(O)cc2)cc2[nH]ncc12)C1CC1",6.2
"CHEMBL4532931","COc1ccc(CNC(=O)Nc2nc3ccc(C(=O)CBr)cc3s2)cc1",6.11
"CHEMBL3673434","COc1cc(F)ccc1-c1ccnc(NC(=O)[C@H]2CCC[C@@H](NC(C)=O)C2)c1",6.04
"CHEMBL4062211","CCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.29
"CHEMBL103009","COc1ccc(C(=O)CBr)cc1",6
"CHEMBL4444620","N=C1NC(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)S1",5.92
"CHEMBL4547931","COc1ccc(CCC(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)cc1",6.27
"CHEMBL4777926","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCc1cn(-c2c3c(nc4ccccc24)CCCC3)nn1",7.08
"CHEMBL3410111","CC(C)Oc1nc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O",9.08
"CHEMBL4166399","O=C1NC(=O)/C(=C/c2cc3ccccc3s2)S1",5.13
"CHEMBL4641082","O=C(NCC1CCOCC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.85
"CHEMBL4868141","Nc1ncc(-c2ccc(NS(=O)(=O)C3CC3)cc2OC2CCCCC2)cc1-c1ccc2c(c1)CCNC2=O",4.05
"CHEMBL4643920","COCc1cncc(-c2ccc3[nH]nc(C(=O)NCC4CCOCC4)c3c2)c1",8.22
"CHEMBL4092659","CCCCCCCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",5.06
"CHEMBL260163","O=C(Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12)C1CC1",7
"CHEMBL326688","CN(C)CCCn1cc(C2=C(c3cccc4ccccc34)C(=O)NC2=O)c2cccnc21",6.85
"CHEMBL4849247","COC(=O)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12",7.15
"CHEMBL4868956","O=C(NCC1CCN(Cc2ccc(F)cc2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1",6.61
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.2
"CHEMBL3735215","O=C(O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(-c5cccc(F)c5F)cc34)CC2)o1",7.92
"CHEMBL2006765","CCCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1",5.03
"CHEMBL1809116","O=c1[nH]cc(-c2cccc(Cl)n2)c2sc(-c3ccncc3)cc12",5.4
"CHEMBL4759230","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC(C)(C)C",6.78
"CHEMBL4636306","COCc1ccncc1-c1ccc2[nH]nc(C(=O)NCC3CCOCC3)c2c1",7.55
"CHEMBL1969664","N#Cc1ccc2[nH]c(O)c(-c3ccc(CN4CCOCC4)cn3)c2c1",7.51
"CHEMBL4293899","COC(=O)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.46
"CHEMBL4095674","c1cc(-c2cn(CCCN3CCOCC3)c3cnccc23)ccn1",5.12
"CHEMBL4205360","O=C1C(c2cccc3ccccc23)Oc2cc(F)ccc2N1Cc1ccc(F)cc1",4.67
"CHEMBL4164291","CN(C)c1cccc(/C=C2\SC(=O)NC2=O)c1",5.07
"CHEMBL4800403","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCCCCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1",7.21
"CHEMBL1336","CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1",5.08
"CHEMBL347632","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(C(=O)O)c1",6.73
"CHEMBL4799574","CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(F)c(F)c5)c4)no3)cc2)cc1",5.88
"CHEMBL412142","Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1",8.15
"CHEMBL4787924","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC#Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O",7.1
"CHEMBL269538","COc1ccc2c(c1)[nH]c1c(C)nccc12",4.49
"CHEMBL4871399","O=C(Nc1nccc2c1[nH]c1cc(F)ccc12)C1CC1",5.32
"CHEMBL4761297","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O",7.31
"CHEMBL3410089","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(N)=O",7.76
"CHEMBL3410110","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O",8.23
"CHEMBL4857955","O=C(Nc1cncc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1",7.09
"CHEMBL2177142","COc1cc(C2=C(c3c[nH]c4ccncc34)C(=O)NC2=O)cc(OC)c1OC",7.3
"CHEMBL216543","O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O",6.7
"CHEMBL471474","COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O",4.95
"CHEMBL3943813","Nc1ncc(-c2ccccc2)nc1C(=O)Nc1ccccc1N1CCC(N)CC1",9
"CHEMBL428690","CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1",5.93
"CHEMBL4216137","O=C1C(c2cccc3ccccc23)Oc2ccccc2N1Cc1ccc(F)cc1",5.27
"CHEMBL4851865","Cc1cccc(CN2CCC(CNC(=O)c3cncc(NC(=O)c4ccnc(NC(=O)C5CC5)c4)c3)CC2)c1",6.7
"CHEMBL4792822","CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(Cl)cc5F)c4)no3)cc2)cc1",5.54
"CHEMBL4791654","CC(C)(C)c1ccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)cc1",6.25
"CHEMBL4787169","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OC(C)C",7.14
"CHEMBL4166095","O=C(/C=C/c1ccc(O)c(O)c1)c1cccnc1",4.61
"CHEMBL4087337","COc1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(O)c1)O2",5.28
"CHEMBL4865615","O=C(NCC1CCN(Cc2ccc(F)c(F)c2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1",6.55
"CHEMBL4870746","O=C(NCC1CCN(Cc2ccccc2F)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1",6.79