"Molecule ChEMBL ID","Smiles","pIC50"
"CHEMBL66004","COc1cc(/C=N/Nc2ncnc3[nH]ncc23)ccc1O",5.5
"CHEMBL1957084","COc1ccc(-c2ocnc2C(=O)NCc2cccnc2)cc1",6.6
"CHEMBL1957230","COc1ccc(-c2ocnc2C(=O)NCCc2ccncc2)cc1Cl",7.7
"CHEMBL1957093","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)c(F)c1",5.2
"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
"CHEMBL26101","CCn1sc(=O)n(CC)c1=S",4.7
"CHEMBL351801","O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1cccc(O)c1",5.83
"CHEMBL496778","c1cc(-c2cnn3nc(NC4CCCC4)ccc23)nc(NC2CC2)n1",4.6
"CHEMBL497196","c1cc(-c2cnn3nc(N4CCCC4)ccc23)nc(NC2CC2)n1",4.6
"CHEMBL261052","CCCC(=O)Nc1n[nH]c2ncc(-c3ccc(-c4ccccc4)cc3)cc12",6.07
"CHEMBL470567","Clc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1",6.55
"CHEMBL337300","O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12",8.05
"CHEMBL554295","O=c1sn(CCc2ccccc2)c(=O)n1Cc1ccccc1",5.52
"CHEMBL99779","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1Cc1ccccc1",5
"CHEMBL299756","N#Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",8
"CHEMBL3699444","COc1cc(C2=C(c3cn(CCOC(=O)C(N)CC(C)C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",7.92
"CHEMBL1957098","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cn1",5.7
"CHEMBL272629","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cnccn1",8.3
"CHEMBL183742","COc1ccc(-c2cc3c(NC(=O)c4ccco4)ncnc3o2)cc1",5.62
"CHEMBL3093049","Cn1c(NCCC2CCCCC2)nc(-c2ccncc2)cc1=O",7.41
"CHEMBL69710","[Cl-].[Li+]",5.18
"CHEMBL1801626","N#Cc1cccc(C(=O)CBr)c1",6
"CHEMBL3734985","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2c1",6.51
"CHEMBL3735220","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCCN(C)C)CC3)c2c1",5.77
"CHEMBL112564","CN(C)Cc1c(-c2n[nH]c(-c3ccncc3)n2)nnn1-c1nonc1N",5.16
"CHEMBL451857","Fc1cccc(CNc2nnc(-c3ccc4c(c3)CCO4)o2)c1",6.48
"CHEMBL2206750","O=C1N=C(NCc2ccccc2)S/C1=C\c1ccc(O)cc1",7.57
"CHEMBL3950215","CCOc1cc(/C=C2\S/C(=N\Cc3ccccc3)NC2=O)ccc1O",7.29
"CHEMBL113168","Nc1nonc1-n1nnc(C(=O)NCCc2ccncc2)c1CN1CCCCC1",5.94
"CHEMBL471430","COc1ccc(CSc2nnc(-c3ccc4occc4c3)o2)cc1C(F)(F)F",8.31
"CHEMBL470168","COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1C#N",7.55
"CHEMBL398622","Fc1ccccc1-c1cc(NCOc2cccnc2)n2ncc(Br)c2n1",6.89
"CHEMBL249947","Fc1ccccc1-c1cc(NCc2ccccc2)n2ncc(Br)c2n1",4.82
"CHEMBL1682848","COc1ccccc1C1CCCN(c2cc(-c3ccncn3)cc(=O)n2C)C1",5.63
"CHEMBL24494","Cn1sc(=O)n(-c2cccc(Br)c2)c1=O",5.4
"CHEMBL461262","O=[N+]([O-])c1ccc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)nc1",8
"CHEMBL578861","COP(=O)(OC)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",6.55
"CHEMBL490636","COCc1cccc2c(C3=C(c4coc5cc(CO)ccc45)C(=O)NC3=O)cn(C)c12",9.14
"CHEMBL574591","Cc1ccc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)o1",7.46
"CHEMBL574588","Cc1ccc(-c2ccc3occ(-c4ccc([S@+](C)[O-])cc4)c3c2)o1",7.47
"CHEMBL574613","CC[S@+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",7.7
"CHEMBL611357","Cc1c(CC(=O)Cl)csc1C(=O)CCl",5.3
"CHEMBL401303","Clc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1",7.27
"CHEMBL2064518","N#Cc1cccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)c1",7.07
"CHEMBL1080901","Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]",9.24
"CHEMBL1082153","Cn1cc(C2=C(c3cccc(NCC(O)CO)c3)C(=O)NC2=O)c2cc(Cl)ccc21",9.4
"CHEMBL1081616","COc1cccc(C2=C(c3cn(C)c4cc(F)ccc34)C(=O)NC2=O)c1",7.51
"CHEMBL490044","COc1ccc(COc2ccc3c(C4=C(c5cn(C)c6ccc(Br)cc56)C(=O)NC4=O)coc3c2)cc1",6.47
"CHEMBL520147","COc1cc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c2cc1I",6.65
"CHEMBL3828352","Cc1nc2ccccc2n1Cc1nnc(NC2CCCCC2)s1",6.39
"CHEMBL3763728","O=C(/C=C(O)/C=C/c1ccc(OCc2ccccc2)cc1)/C=C/c1ccc(OCc2ccccc2)cc1",5.6
"CHEMBL1682848","COc1ccccc1C1CCCN(c2cc(-c3ccncn3)cc(=O)n2C)C1",7.08
"CHEMBL1684800","COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)c2N)cc1",8.56
"CHEMBL50226","Nc1nccc(-c2cc3ccccc3[nH]2)n1",3.38
"CHEMBL596583","Cc1occc1-c1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1",6.68
"CHEMBL2386108","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccnc21",7.75
"CHEMBL3951486","O=C(CCc1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",5.99
"CHEMBL1164353","CC(C)CN(C)C(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1",5.17
"CHEMBL3735579","COC(=O)c1csc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)n1",6.89
"CHEMBL3734956","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCCC(=O)O)CC3)c2c1",6.64
"CHEMBL3734895","COc1ccc(-c2ccc3[nH]nc(C(=O)NCC4CCN(Cc5ccc(C(=O)O)o5)CC4)c3c2)cc1",6.52
"CHEMBL3938724","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1ccccn1",7.72
"CHEMBL67562","Fc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",6.5
"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
"CHEMBL1834123","COc1c(NCCCc2ccccc2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12",7.19
"CHEMBL574601","C[S+]([O-])c1ccc(-c2coc3ccc(-c4nnc(S)o4)cc23)cc1",7.03
"CHEMBL464381","CC1=C(O)[C@@H](C/C(C)=C/CCC(C)/C=C/C=C(\C)CCCc2ccoc2)OC1=O",5.35
"CHEMBL290211","O=C(O)Cc1ccc(CSc2nnc(-c3ccncc3)s2)cc1",4.96
"CHEMBL407958","O=C(Nc1n[nH]c2nc(-c3ccccc3)c(-c3ccccc3)cc12)C1CC1",6.38
"CHEMBL2180881","COc1cc(C2=C(c3c[nH]c4cccnc34)C(=O)NC2=O)cc(OC)c1OC",6.67
"CHEMBL2180882","COc1cc(C2=C(c3c[nH]c4cnccc34)C(=O)NC2=O)cc(OC)c1OC",8.05
"CHEMBL2064536","N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",7.39
"CHEMBL403562","CCOc1cccc2c3ccnc(C4=C[C@@]5(O)CC/C=C\CCCCN6CCC4[C@]4(C[C@@H]7/C=C\CCCCN7[C@@H]54)C6)c3n(CC)c12",4.98
"CHEMBL2391120","O=[N+]([O-])c1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1",7.07
"CHEMBL126077","O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12",7.66
"CHEMBL260135","Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12",6.6
"CHEMBL323012","CCN(CC)Cc1c(C(=O)NCCc2ccncc2)nnn1-c1nonc1N",4.93
"CHEMBL263664","NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",5.52
"CHEMBL408019","O=C(Nc1n[nH]c2nc(-c3cccc(O)c3)ccc12)C1CC1",7.92
"CHEMBL261549","CCCC(=O)Nc1n[nH]c2cnc(-c3ccccc3)cc12",8.15
"CHEMBL435045","CN(C1=C(c2ccc(Cl)cc2)C(=O)NC1=O)c1ccccc1",5.64
"CHEMBL408019","O=C(Nc1n[nH]c2nc(-c3cccc(O)c3)ccc12)C1CC1",8.1
"CHEMBL95477","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cccc(O)c2N1",5.37
"CHEMBL1086638","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(N)cc3)ccc12",7.12
"CHEMBL319373","COc1cc2c(cc1OC)-c1[nH]c3ccc(Br)cc3c1CC(=O)N2",7
"CHEMBL569998","Cc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1",6.7
"CHEMBL256559","Cc1ccc(C)c(N2CCN(CCCNC(=O)c3nc(-c4cncnc4)no3)CC2)c1",5.47
"CHEMBL259271","CCN1CCN(CCCCC(=O)Nc2n[nH]c3nnc(-c4ccccc4)cc23)CC1",8.3
"CHEMBL1086780","CCCC(=O)Nc1n[nH]c2cc(Br)ccc12",6.7
"CHEMBL1088724","Cn1cc(C2=C(c3c4n(c5ccccc35)CCN(C(N)=S)C4)C(=O)NC2=O)c2ccccc21",8
"CHEMBL1809113","N#Cc1ccc(F)c(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)c1",7.1
"CHEMBL155967","O=C1NC(=O)C(N2CCc3ccccc32)=C1c1ccccc1Cl",6.47
"CHEMBL416975","O=C(O)Cc1ccc(CSc2nnc(-c3ccncc3)o2)cc1",5.1
"CHEMBL159149","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cccc(C(=O)O)c1",7.1
"CHEMBL407373","CCCC(=O)Nc1n[nH]c2ncc(-c3ccccc3F)cc12",7.75
"CHEMBL264162","CCCC(=O)Nc1n[nH]c2ncc(B3OC(C)(C)C(C)(C)O3)cc12",6.45
"CHEMBL53745","Cn1cc(C2=C(c3cccs3)C(=O)NC2=O)c2ccccc21",7.66
"CHEMBL1162963","CN(C)c1nc2ccc1CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CC2",8.52
"CHEMBL334555","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCn1cc2c2cccnc21",6.86
"CHEMBL489422","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21",7.68
"CHEMBL2386088","O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CNCC3)=C1c1coc2ccccc12",8.43
"CHEMBL1809118","COCc1ccccc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12",5.4
"CHEMBL593813","Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c(Cl)[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1",6.52
"CHEMBL179725","CC(C)C(=O)N1CCn2cc(C3=C(C4=CN=[N+]5C=CC=CC45)C(=O)NC3=O)c3cccc(c32)C1",7.89
"CHEMBL160829","COc1ccc(C2=C(Nc3cccc(O)c3)C(=O)NC2=O)cc1",6.32
"CHEMBL4566059","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)CN3CCCC3=O)c2)[nH]1",6.9
"CHEMBL1802963","Nc1nccc(-c2c[nH]c3c(Br)cccc23)n1",4.65
"CHEMBL100309","O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2cc(Br)ccc2N1",5.7
"CHEMBL405384","NC(c1ccc(Cl)cc1)C1CCN(c2ncnc3[nH]ccc23)CC1",6.23
"CHEMBL2386110","COc1cc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c2cn1",7.18
"CHEMBL4474903","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.76
"CHEMBL4536012","CCc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.31
"CHEMBL2022416","Br.Cc1n/c(=N\Cc2cccnc2)sn1-c1ccccc1",6.22
"CHEMBL2203563","COc1cnc(COc2ccc(F)c(F)c2)cc1-c1cc2c([nH]1)CCNC2=O",4.97
"CHEMBL356459","O=C(CCl)c1cc(Cl)sc1Cl",5.3
"CHEMBL340776","O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCn1cc2c2cccnc21",7.47
"CHEMBL261366","CCCC(=O)Nc1n[nH]c2ccc(-c3ccccc3)cc12",7
"CHEMBL400240","CS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1",6.35
"CHEMBL398670","CCc1cc(NCc2cccnc2)n2ncc(Br)c2n1",6.04
"CHEMBL257577","O=C(O)c1ccc(Nc2ncc3nnn(C45CC6CC(CC(C6)C4)C5)c3n2)cc1",7.12
"CHEMBL256139","Cn1c(=O)n(-c2ccccc2)c2nc(Nc3ccccc3)ncc21",5.77
"CHEMBL254758","Cc1cc(C)cc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c1",6.05
"CHEMBL3410087","NC(=O)c1cnc(-c2ccnc(NC(=O)C3CC3)c2)s1",7.89
"CHEMBL183077","COc1ccc(-c2cc3c(NC(=O)C(C)C)ncnc3o2)cc1",6.89
"CHEMBL403406","COCCn1cc(-c2ccnc(Nc3ccccc3)n2)c2cccnc21",5.98
"CHEMBL1940907","CC1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn(c23)C12CCC2",8
"CHEMBL303630","COc1cccc(-n2ncc3c(N/N=C/c4ccc(N)cc4)ncnc32)c1",8.6
"CHEMBL3093035","Cc1nc(-c2ccncc2)cc(=O)[nH]1",5.52
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.3
"CHEMBL1210310","O=C(Nc1ncnc2[nH]c(-c3cccc(Cl)c3)nc12)C1CC1",6.44
"CHEMBL1098939","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@@H](N)Cc3ccccc3)cc21",6.51
"CHEMBL120941","NCC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",4.39
"CHEMBL4061578","COc1cccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)c1.Cl",7.96
"CHEMBL4064440","CC(C)N1CCN(c2nc(-c3ccncn3)cc(=O)n2C)[C@H](C)C1",7.89
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",7.11
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.85
"CHEMBL596073","Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12",5.41
"CHEMBL4077867","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1Cc1ccccc1.Cl",6.66
"CHEMBL4783062","CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5cccc(Cl)c5)c4)no3)cc2)cc1",6.72
"CHEMBL2064531","c1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1",6.75
"CHEMBL469507","COc1ccc(CSc2nnc(-c3ccc4[nH]ncc4c3)o2)cc1C(F)(F)F",7.8
"CHEMBL3401127","C[C@H]1OCCN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@@H]1C",8.31
"CHEMBL2391098","N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",7.25
"CHEMBL4160653","COc1ccc2c(c1)c(/C=C1\SC(=O)NC1=O)cn2C",5.26
"CHEMBL26551","CCn1c(=O)sn(C(C)C)c1=O",4.46
"CHEMBL2391123","c1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1",6.63
"CHEMBL98153","O=C1Cc2c([nH]c3ccc(Cl)cc23)-c2ccccc2N1",7.62
"CHEMBL333066","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cc(I)ccc2N1",5.38
"CHEMBL317964","Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",6.89
"CHEMBL496779","C=Cc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1",5.5
"CHEMBL4090044","C[C@H]1CNCCN1c1nc(-c2ccncc2)cc(=O)n1C",6.04
"CHEMBL143273","O=C(CCl)c1c(Br)sc(Cl)c1Cl",5.7
"CHEMBL201511","COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",7.15
"CHEMBL3979434","O=C(CNC(=O)c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]cn1",5.58
"CHEMBL181031","O=C1NC(=O)C(c2cnc3cccnn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2",9.52
"CHEMBL1940979","C[C@H]1COc2c(NCCCc3ccccc3)c(F)c(N)c3c(=O)c(C#N)cn1c23",8.85
"CHEMBL1957097","O=C(NCc1ccncc1)c1ncoc1-c1ccc(Oc2ccccc2)c(Cl)c1",6.1
"CHEMBL1957101","COc1cnc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl",4.2
"CHEMBL596290","Cc1n[nH]c2ncc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12",6.8
"CHEMBL185922","O=C(Nc1ncnc2oc(-c3ccc(F)cc3)cc12)C1CCCC1",6.66
"CHEMBL26241","CCn1sc(=O)n(Cc2ccccc2)c1=O",5.15
"CHEMBL4465183","O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C\c1ccccn1",4.7
"CHEMBL1957946","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(C4CCCC4)nc23)cc1",7.36
"CHEMBL1957951","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccncc4)nc23)cc1",6.96
"CHEMBL505673","COc1cccc2c(C3=C(c4cn(C)c5ccc(Br)cc45)C(=O)NC3=O)coc12",8.12
"CHEMBL571525","Cc1ccc(-c2ccnc(N(C)c3ccc(S(N)(=O)=O)cc3)n2)s1",4.19
"CHEMBL1272116","CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1",5.02
"CHEMBL102953","O=C(CBr)c1ccccc1",5.3
"CHEMBL573933","Cc1ccc(-c2ccc3occ(-c4ccc(C(C)O)cc4)c3c2)o1",6.8
"CHEMBL559241","CN(C)CCCn1cc(C2=C(n3ccc4ncccc43)C(=O)NC2=O)c2ccc(F)cc21",4.91
"CHEMBL316940","O=C1Cc2c([nH]c3ccccc23)-c2cc(Br)ccc2N1",6.7
"CHEMBL67733","Cc1ccccc1-n1ncc2c(N/N=C/c3ccncc3)ncnc21",6.8
"CHEMBL458210","CCOC(=O)Cn1sc(=O)n(CC(=O)N2CCCCC2)c1=O",6.27
"CHEMBL308430","COc1cccc(-n2ncc3c(N/N=C/c4ccc(O)cc4)ncnc32)c1",7.9
"CHEMBL408732","COc1ccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3n2)cc1",4.64
"CHEMBL408809","CCNC(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12",5.55
"CHEMBL178769","CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Br)cnn23)cc1Cl",5.06
"CHEMBL1940985","C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(-c4nnn[nH]4)cn1c23",7.7
"CHEMBL1682847","COc1ccccc1CCN(C)c1cc(-c2ccncn2)cc(=O)n1C",5.77
"CHEMBL496162","CC(C)Oc1ccc2c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)cnn2n1",6.07
"CHEMBL302490","COc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)n1",7.4
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",7
"CHEMBL3736164","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccccc4)cc23)CC1",6.7
"CHEMBL3736455","COc1cncc(-c2ccc3[nH]nc(C(=O)NCC4CCN(CC(=O)O)CC4)c3c2)c1",7.75
"CHEMBL1087380","Cn1cc(C2=C(c3cccnc3)C(=O)NC2=O)c2ccccc21",7.38
"CHEMBL1630486","COc1ccc(Nc2nnc(-c3ccc(S(C)(=O)=O)cc3)o2)cc1",6.5
"CHEMBL521774","COc1ccc2c(C3=C(c4cn(C)c5cc(Cl)c(F)cc45)C(=O)NC3=O)coc2c1",6.06
"CHEMBL482632","COc1cccc2c(C3=C(c4cn(C)c5cc(C(F)(F)F)ccc45)C(=O)NC3=O)coc12",6.08
"CHEMBL2037482","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O",5.52
"CHEMBL3734924","COc1ncccc1-c1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)O)o4)CC3)c2c1",6.44
"CHEMBL3735529","CCOC(=O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)o1",6.48
"CHEMBL4467668","Nc1ncccc1/N=C/c1ccnc(NC(=O)C2CC2)c1",7.15
"CHEMBL116832","O=C1Cc2c([nH]c3ccccc23)-c2cc(I)ccc2N1",6.6
"CHEMBL331000","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccc(O)cc2N1",7.75
"CHEMBL3661032","Cc1cc(-c2ccccc2Cl)nc(Nc2n[nH]c3ncc(F)cc23)c1C",6.52
"CHEMBL3410109","NC(=O)c1cnc(-c2ccnc(NC(=O)C3CC3)c2)cn1",7.52
"CHEMBL2377825","Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccccc1[N+](=O)[O-]",6.97
"CHEMBL2071607","N#Cc1ccc2nc(Nc3ccc(Oc4ncccc4C(F)(F)F)cc3)[nH]c2c1",4.51
"CHEMBL2207938","O=C1CC(c2ccco2)Sc2ccccc2N1Cc1ccccc1",4.11
"CHEMBL1809107","O=c1[nH]cc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3ccncc3)cc12",6.3
"CHEMBL403404","Cc1ccc(Cl)cc1Nc1nccc(C2=CNN3C=CC=CC23)n1",4.97
"CHEMBL1809107","O=c1[nH]cc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3ccncc3)cc12",5.9
"CHEMBL573267","C[S+]([O-])c1ccc(-c2coc3ccc(-c4nnc(O)o4)cc23)cc1",6.89
"CHEMBL1084134","O=C(O)CCC(=O)Nc1n[nH]c2cc(Cl)ccc12",5.93
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",6.7
"CHEMBL178737","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2",8.59
"CHEMBL359135","O=C(CCl)c1cccs1",4.3
"CHEMBL341655","CC(=O)c1csc(C(=O)CCl)c1",5.1
"CHEMBL1096636","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCCCN)cc21",4.52
"CHEMBL1940986","C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C#N)cn1c23",9
"CHEMBL329505","O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2ccccc2N1",7.52
"CHEMBL573266","Cc1ccc(-c2ccc3scc(-c4ccc([S+](C)[O-])cc4)c3c2)o1",6.1
"CHEMBL595944","Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1",6.25
"CHEMBL596364","OC(CCl)c1sc(Br)c(Br)c1Br",4.12
"CHEMBL417835","Cn1sc(=O)n(-c2ccc(C(F)(F)F)cc2)c1=O",5.22
"CHEMBL77584","Oc1ccccc1-c1cc2[nH]ccnc-2n1",5.19
"CHEMBL160938","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(Cl)c1",6.35
"CHEMBL181856","COc1ccc(-c2cc3c(NC(=O)N4CCCC4)ncnc3o2)cc1",5.71
"CHEMBL250183","CCOC(=O)c1cc(NCc2cccnc2)n2ncc(Br)c2n1",6.1
"CHEMBL1809108","Cc1cc(-c2cc3c(=O)[nH]cc(-c4cccc(NS(C)(=O)=O)c4)c3s2)ccn1",5.6
"CHEMBL1809115","N#CCc1cccc(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)c1",8
"CHEMBL1809122","O=c1[nH]cc(-c2cccc3cccnc23)c2sc(-c3ccncc3)cc12",5.1
"CHEMBL1098944","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@@H](C)N)cc21",6.4
"CHEMBL1630474","CSc1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1",6.07
"CHEMBL48082","Nc1nccc(-c2c[nH]c3ccccc23)n1",3.46
"CHEMBL3827511","Cc1nc2ccccc2n1Cc1nnc(Nc2ccccc2Cl)s1",6.91
"CHEMBL105712","O=C(CCl)c1ccccc1",4.3
"CHEMBL340935","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2cccnc21",7.77
"CHEMBL599428","Cn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C(=O)c4ccccc4)CC3)ncc1CC2",7.32
"CHEMBL4208658","O=C1C(c2ccc3ccccc3c2)Oc2cc3c(cc2N1Cc1ccccc1)OCO3",5.16
"CHEMBL1210175","c1ccc(Nc2ncnc3[nH]c(-c4ccccc4)nc23)cc1",7.8
"CHEMBL2024361","Br.OCC/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1",5.7
"CHEMBL251886","COCCn1cc(-c2ccnc(Nc3ccccc3)n2)c2ccccc21",6.5
"CHEMBL54547","Cn1cc(C2=C(c3cccc(N)c3)C(=O)NC2=O)c2ccccc21",8.74
"CHEMBL3099842","O=C1NC(=O)C(c2n[nH]c3ncccc23)=C1c1c[nH]c2ccccc12",5.14
"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
"CHEMBL2386096","O=C1NC(=O)C(c2cn(CCO)c3ccc(F)cc23)=C1c1coc2ccccc12",8.32
"CHEMBL489833","Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(Br)ccc21",9.29
"CHEMBL2048672","CN(C)S(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccsc4)nc23)cc1",8.05
"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
"CHEMBL3398190","O=C1NC(=O)C(c2nnc3ccccn23)=C1c1c[nH]c2ccccc12",6.32
"CHEMBL368895","CN(C)CCCn1nc(C2=C(c3cn(-c4ccc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21",5.72
"CHEMBL100312","CC(C)(C)OC(=O)n1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",5.64
"CHEMBL251196","Brc1cnn2c(NCc3cccnc3)cc(C3CCNCC3)nc12",6.39
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.47
"CHEMBL305627","c1coc(-c2cc3[nH]ccnc-3n2)c1",4.82
"CHEMBL3401131","Cn1c(N2CCO[C@@H]3CCCC[C@H]32)nc(-c2ccncc2F)cc1=O",8.43
"CHEMBL140045","O=C(CCl)c1ccc(Cl)s1",5
"CHEMBL4439815","NC(=O)c1ncc(-c2cc(NC(=O)C3CC3)ncc2Br)[nH]1",6.45
"CHEMBL346551","O=C1NC(=O)C(c2ccccc2)=C1Nc1ccccc1",6.23
"CHEMBL261439","Nc1n[nH]c2ncc(-c3ccccc3)cc12",6.37
"CHEMBL408634","Nc1n[nH]c2nnc(-c3ccccc3)cc12",6.28
"CHEMBL351356","O=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(Cl)c1",6.52
"CHEMBL40439","c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",5.88
"CHEMBL483842","CC1=C(O)/C(=C/[C@H](C)CC/C=C(/C)CCCc2coc(Cc3ccoc3)c2)OC1=O",5.64
"CHEMBL405384","NC(c1ccc(Cl)cc1)C1CCN(c2ncnc3[nH]ccc23)CC1",5.12
"CHEMBL603197","Cc1n[nH]c2cnc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12",6.17
"CHEMBL351334","CN(C1=C(c2ccccc2)C(=O)NC1=O)c1ccccc1",5.58
"CHEMBL3734973","CCOC(=O)c1nc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)cs1",6.02
"CHEMBL2048675","Cc1ccncc1NC(=O)c1ccnc2[nH]c(N3CCC(c4ccccc4)C3)nc12",7.52
"CHEMBL3943352","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",6.45
"CHEMBL3978908","Cc1cc2c(cc1Br)NC(=O)/C2=N\NC(=O)c1ccccc1O",4.8
"CHEMBL4557420","Cc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)CCn3cncn3)c2)[nH]1",7.09
"CHEMBL470565","COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1",6.66
"CHEMBL103628","CN1CCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCN(C)CC1",7.37
"CHEMBL1938954","Clc1cccc(-n2cc(-c3ccncc3)nn2)c1",5.75
"CHEMBL1938963","Cc1ccccc1-n1nncc1-c1ccncc1",5.2
"CHEMBL362814","CN(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",7.92
"CHEMBL1096291","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCN)cc21",5.94
"CHEMBL2048667","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4)nc23)cc1",7.36
"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
"CHEMBL109977","COc1ccccc1C1=C(c2cn(CCCNC=O)c3ncccc23)C(=O)NC1=O",8.1
"CHEMBL106384","CN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCN(C)CC1",7.48
"CHEMBL308293","CCCc1c(-c2ccc(OC)cc2)[nH]c2nccnc12",6.4
"CHEMBL3093044","CCn1c(CCCc2ccccc2)nc(-c2ccncc2)cc1=O",5.72
"CHEMBL1081128","COc1cccc(C2=C(c3cn(C)c4cc(C)ccc34)C(=O)NC2=O)c1",7.46
"CHEMBL564033","Cn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",6.12
"CHEMBL2024369","Br.COc1ccc(-n2s/c(=N/CCO)nc2-c2ccccc2)cc1",5.34
"CHEMBL286009","CCCn1sc(=O)n(CC)c1=O",5
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",7.7
"CHEMBL1809118","COCc1ccccc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12",7
"CHEMBL1809111","Cn1cc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3ccncc3)cc2c1=O",6.6
"CHEMBL1957079","COc1ccc(-c2ocnc2C(=O)NCC2CCC(C(=O)N(C)C)CC2)cc1",6.5
"CHEMBL1957086","O=C(NCc1ccncc1)c1ncoc1-c1cccc(O)c1",6.2
"CHEMBL2048668","CN(C)S(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4)nc23)cc1",7.57
"CHEMBL109981","COc1ccccc1C1=C(c2cn(CCCNC(=O)OC(C)(C)C)c3ncccc23)C(=O)NC1=O",8.15
"CHEMBL331190","COc1cc2c(cc1OC)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2",7.89
"CHEMBL4293500","O=C(NCc1cccc(F)c1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.72
"CHEMBL3091541","COc1cc(F)ccc1[C@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCO1",9.33
"CHEMBL3699445","COc1cc(C2=C(c3cn(CCCNC(=O)C(N)CC(C)C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",6.68
"CHEMBL1957225","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C)c2)cc1Cl",5.6
"CHEMBL3736399","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)O)o4)CC3)c2c1",6.4
"CHEMBL2064517","N#Cc1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1",6.89
"CHEMBL3099835","CC(C)n1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",6.42
"CHEMBL3827727","Cc1nc2ccccc2n1Cc1nnc(Nc2ccc([N+](=O)[O-])cc2)s1",6.97
"CHEMBL340935","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2cccnc21",7.77
"CHEMBL3401126","C[C@@H]1OCCN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@H]1C",7.72
"CHEMBL48082","Nc1nccc(-c2c[nH]c3ccccc23)n1",4.83
"CHEMBL1630490","O=[N+]([O-])c1ccc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1",6.15
"CHEMBL4071797","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(C)c1=O",5.14
"CHEMBL1276127","O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O",6.22
"CHEMBL1940976","C[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C#N)cn1c23",9.24
"CHEMBL1276127","O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O",8.3
"CHEMBL3670690","O=C(NCc1ccccc1)Nc1ccc2c(c1)OCO2",7.42
"CHEMBL3763815","COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1",5.56
"CHEMBL398647","N#CCc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12",5.96
"CHEMBL2048671","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4cccs4)nc23)cc1",7.92
"CHEMBL4102694","CCCCCCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.56
"CHEMBL4452736","COc1cc(CCC(=O)Nc2cc(-c3[nH]c(SCc4ccccc4)nc3-c3ccc(F)cc3)ccn2)cc(OC)c1OC",5.94
"CHEMBL2203562","COc1cnc(COc2ccc(F)cc2F)cc1-c1cc2c([nH]1)CCNC2=O",5.4
"CHEMBL582893","COC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",5.14
"CHEMBL412142","Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1",7.52
"CHEMBL1957945","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(C4CC4)nc23)cc1",6.85
"CHEMBL4216522","O=C1C(c2cccc3ccccc23)Oc2cc3c(cc2N1Cc1ccccc1)OCO3",5.19
"CHEMBL3661030","Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc(-c2ccccc2Cl)c1C",6.7
"CHEMBL1210406","O=C(Nc1ncnc2[nH]c(-c3ccc4ccccc4c3)nc12)C1CC1",6.77
"CHEMBL186101","Cc1cc(C)cc(Nc2nccc(-c3cnn4ncccc34)n2)c1",9
"CHEMBL260231","O=C(Nc1n[nH]c2nc(-c3cccs3)c(Br)cc12)C1CC1",7.41
"CHEMBL3093036","CCCCc1nc(-c2ccncc2)cc(=O)[nH]1",5.89
"CHEMBL3093046","O=c1cc(-c2ccncc2)nc(CCCc2ccccc2)n1Cc1ccccc1",5.66
"CHEMBL4575716","Cc1nc(-c2ccccc2)c(-c2ccnc(NC(=O)CCn3cncn3)c2)[nH]1",5.29
"CHEMBL4445449","Cc1nc(C(N)=O)[nH]c1-c1ccnc(NC(=O)C2CC2)c1",7.89
"CHEMBL4529679","NC(=O)c1nc(-c2cccc(OC(F)(F)F)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.45
"CHEMBL419054","N#C/C=C/c1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2",6.4
"CHEMBL233149","N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)S1",6.6
"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
"CHEMBL3410089","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(N)=O",8.96
"CHEMBL218301","CCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O",5.21
"CHEMBL4559431","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccc2[nH]ccc2c1",6.33
"CHEMBL3647957","N#Cc1ccc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cn3nc(CNC4CC4)cc23)nc1",7.1
"CHEMBL67310","Brc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",6.6
"CHEMBL564450","COc1cc(C2=C(c3cn(CCN4CCN(C)CC4)c4ccccc34)C(=O)NC2=O)c2occc2c1",9.85
"CHEMBL1834112","Nc1c(F)c(NCCN2CCOCC2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",5.68
"CHEMBL3398202","CC(C)n1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccccc21",7.89
"CHEMBL572973","CSc1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",7.18
"CHEMBL158559","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cccc(O)c1",6.63
"CHEMBL4578996","Cc1csc(-c2cnc(N)c(NC(=O)c3ccnc(NC(=O)C4CC4)c3)c2)c1",6.66
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",6.98
"CHEMBL3401128","CC1N(c2nc(-c3ccncc3F)cc(=O)n2C)CCOC1(C)C",8.01
"CHEMBL4449662","O=C(CNC(=O)c1ccc2[nH]cc(-c3ccncc3)c2c1)NCCc1c[nH]c2ccccc12",4.47
"CHEMBL574233","CSc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",5.92
"CHEMBL3969394","O=C1Nc2ncccc2N[C@@H]1Cc1c[nH]c2ccccc12",4.75
"CHEMBL3410103","NC(=O)c1ccc(-c2ccnc(NC(=O)C3CC3)c2)cn1",7.05
"CHEMBL1230607","CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C",7.1
"CHEMBL4294709","NC(=O)c1ccccc1CN1C(=O)CC(c2ccc(C(=O)NCc3ccccc3)cc2)Sc2ccccc21",4
"CHEMBL3699446","COc1cc(C2=C(c3cn(CCCO)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",5.47
"CHEMBL1957100","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)nc1Cl",5.5
"CHEMBL203569","NS(=O)(=O)c1ccc(Nc2cc(NC3CCCCC3)nc3ncnn23)cc1",6.01
"CHEMBL409503","NCC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]cnc23)CC1",5.77
"CHEMBL77590","COc1ccccc1-c1cc2[nH]ccnc-2n1",5.48
"CHEMBL66791","CCNCc1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1",8.4
"CHEMBL3099839","O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ncccc23)=C1c1cn(CCCn2ccnc2)c2ccccc12",6.17
"CHEMBL4287006","O=C(NCc1ccccc1F)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.7
"CHEMBL3735529","CCOC(=O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)o1",6.48
"CHEMBL307943","Cc1ccc(-c2cc3[nH]ccnc-3n2)cc1",5.58
"CHEMBL4212059","Nc1n[nH]c(Nc2ccccc2)c1-c1nc2ccccc2s1",5.22
"CHEMBL3099837","C=CCn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",6.02
"CHEMBL560585","Cn1cc(C2=C(c3nn(CCCO)c4ncccc34)C(=O)NC2=O)c2ccccc21",5.96
"CHEMBL563685","Cn1cc(C2=C(c3nn(CCCCn4ccnc4)c4ncccc34)C(=O)NC2=O)c2ccccc21",6.02
"CHEMBL2064515","N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1",6.5
"CHEMBL4746226","CC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)c1",5.66
"CHEMBL4755445","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2c(F)cccc2F)CC1",8.3
"CHEMBL2314101","N#Cc1cccc(C(=O)c2sc3nc(N)c(C#N)c(-c4ccccc4Cl)c3c2N)c1",5.09
"CHEMBL183038","O=C(Nc1ncnc2oc(-c3ccccc3)cc12)C1CCCC1",7.64
"CHEMBL4575638","Cc1nc(C2CCCC2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",5.26
"CHEMBL4518634","CCOC(=O)c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.05
"CHEMBL2048673","O=C(NCCc1cccnc1Cl)c1ccnc2[nH]c(-c3ccoc3)nc12",8.05
"CHEMBL4561291","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CCC3)c2)[nH]1",6.88
"CHEMBL4455711","Cc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.28
"CHEMBL4105346","Cl.Cn1c(N2CCN[C@@H](c3ccc(Cl)cc3)C2)nc(-c2ccncn2)cc1=O",8.92
"CHEMBL3736223","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccc(C)nc4)cc23)CC1",7.19
"CHEMBL4212986","O=C1NC(=S)S/C1=C\c1cc(/N=N/c2ccccc2)ccc1O",5.4
"CHEMBL103667","Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1",4.43
"CHEMBL260358","NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]cnc23)CC1",5.89
"CHEMBL3943352","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",6.45
"CHEMBL4175809","COc1ccc(/C=C2\SC(=O)NC2=O)c(O)c1",5.15
"CHEMBL4590543","O=C(CCCNC(=S)Nc1ccc2c(c1)C(=O)NC2=O)NO",5.01
"CHEMBL4645499","CN1C(=O)CC(c2ccccc2)N=C1SCc1cn(-c2ccc(C(C)(C)C)cc2)nn1",5.87
"CHEMBL4636075","O=C1NC(=O)C(c2ccccc2)=C1Nc1ccc(C(=O)Nc2ccccc2)cc1",6.68
"CHEMBL4286639","CCOC(=O)c1cccc(NC(=O)Nc2nc3c(s2)CC(N2C(=O)c4ccccc4C2=O)CC3)c1",5.28
"CHEMBL1957952","Cc1ccc(S(=O)(=O)Nc2ccc(CCNC(=O)c3ccc(O)c4[nH]c(-c5ccc(F)cc5)nc34)cc2)cc1",7.58
"CHEMBL4214215","O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C1\C(=O)Nc2cc(Br)ccc21",5.38
"CHEMBL2024359","Br.c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2ccccc2)cc1",5.89
"CHEMBL490861","Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(C#N)ccc21",7.88
"CHEMBL103055","CCN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1",7.6
"CHEMBL66910","C(=N/Nc1ncnc2c1cnn2-c1cccnc1)\c1ccncc1",7.5
"CHEMBL4637462","CN1C(=O)CC(c2ccccc2)N=C1SCc1cn(-c2cccc([N+](=O)[O-])c2)nn1",6.82
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",6.8
"CHEMBL4453072","Cc1nc(-c2ccc(O)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.05
"CHEMBL259925","Nc1n[nH]c2cnc(-c3ccccc3)cc12",5.9
"CHEMBL253272","C1=CC2C(c3ccnc(Nc4ccccc4)n3)=CNN2C=C1",6.82
"CHEMBL4165288","O=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1ccccn1",4.7
"CHEMBL4087456","Nc1nccc(-c2c[nH]c3cc(C(F)(F)F)ccc23)n1",4.82
"CHEMBL4797635","COc1ccccc1-c1ccnc(N[C@H]2CO[C@@H]3[C@@H](NC(=O)Nc4cccc(C#N)c4)CO[C@H]23)n1",5.22
"CHEMBL4755365","CCNC(=O)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(OC)cc4)n3)CO[C@H]12",6.93
"CHEMBL4846517","COc1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12",6.84
"CHEMBL4792678","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1",8.3
"CHEMBL4746403","CCCNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1",6.62
"CHEMBL361894","c1cnn2ncc(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c2c1",9
"CHEMBL201511","COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",5.96
"CHEMBL1940253","CC(=O)N1CC[C@@H](Nc2cncc(C(=O)c3cn(C(C)C)c4ncnc(N)c34)n2)[C@H]1c1ccccc1",6.07
"CHEMBL3969156","COc1cc(C2=C(c3cn(CCO)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",8.52
"CHEMBL4799661","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCc1cn(CCNc2c3c(nc4ccc(OC)cc24)CCCC3)nn1",7.51
"CHEMBL40439","c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",5.17
"CHEMBL346493","COc1cccc(C2=C(Nc3cccc(C(=O)O)c3)C(=O)NC2=O)c1",6.71
"CHEMBL4467604","Cc1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)c(Br)c1",6.06
"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
"CHEMBL1834121","CC(C)OCCCNc1c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F",6.96
"CHEMBL4436958","O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C/c1ccco1",4.89
"CHEMBL3652550","CC(C)(O)c1cc(Nc2n[nH]c3ncc(F)cc23)nc(C2CCCCC2)n1",7.7
"CHEMBL1201279","[Zn]",4.82
"CHEMBL198058","O=C(Nc1ccccc1)Nc1[nH]nc2nnc(-c3ccccc3)c(-c3ccccc3)c12",5.13
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.82
"CHEMBL4067532","Cn1c(N2CCNC(c3cccc(Cl)c3)C2)nc(-c2ccncn2)cc1=O",8.96
"CHEMBL4789145","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1",7.66
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.52
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",5.75
"CHEMBL4854209","O=C(Nc1cncc(C(=O)NC2CCN(Cc3cccc(Cl)c3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1",7.2
"CHEMBL4867931","COc1cc(NS(=O)(=O)C2CC2)ccc1-c1cnc(N)c(-c2ccc3c(c2)CCNC3=O)c1",4.04
"CHEMBL557647","O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCCn2ccnc2)c2ccccc12",6.07
"CHEMBL4589431","C[S+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.63
"CHEMBL3661033","Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc(-c2ccccc2)c1C",7.7
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",7.64
"CHEMBL3919644","COc1cc(C2=C(c3cn(CCCN)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",6.89
"CHEMBL3736396","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccccc4C)cc23)CC1",6.24
"CHEMBL3735522","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cncc(OC)c4)cc23)CC1",7.58
"CHEMBL4095172","Cn1c(N2CCNC(c3ccccc3Br)C2)nc(-c2ccncc2)cc1=O",7.89
"CHEMBL4070575","COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1Cc1ccccc1.Cl",5.92
"CHEMBL359554","c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1",7.7
"CHEMBL4851835","O=C(NCC1CCN(Cc2ccccc2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1",6.52
"CHEMBL3091673","COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)/C(=C/c1cnc[nH]1)C(=O)N3)CC2",6.57
"CHEMBL3735962","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccccc4)CC3)c2c1",6.6
"CHEMBL4435922","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)[C@H]3C[C@H](Cl)C3)c2)[nH]1",6.4
"CHEMBL4077675","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Br)ccc2n(C)c1=O",5.37
"CHEMBL4082305","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2[nH]c1=O",5.35
"CHEMBL1682838","CCN(CC)c1cc(-c2ccncn2)cc(=O)n1C",5.66
"CHEMBL1682849","COc1ccccc1C1CCN(c2cc(-c3ccncn3)cc(=O)n2C)CC1",5.49
"CHEMBL1682853","Cn1c(N2CCCC(c3ccccc3)C2)cc(-c2ccncn2)cc1=O",6.94
"CHEMBL4080483","Cn1c(N2CCNC(c3ccc(Cl)cc3)C2)nc(-c2ccncc2)cc1=O",8.18
"CHEMBL4087402","COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl",9.05
"CHEMBL111620","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ncc(C(F)(F)F)cc1Cl",7.58
"CHEMBL361196","O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CC1",8.3
"CHEMBL4647588","CN1C(=O)CC(c2ccccc2)N=C1SCc1cn(-c2ccccc2)nn1",6.04
"CHEMBL3647955","N#Cc1sc(NC2CCCN(c3nc(-c4ccc(Cl)cc4Cl)cn4nc(C(=O)O)cc34)C2)nc1N",8.52
"CHEMBL4442468","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)c2)[nH]1",6.09
"CHEMBL3218297","CS(=O)(=O)O.O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1",8.11
"CHEMBL3401121","C[C@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C",7.64
"CHEMBL3093048","Cn1c(NCCc2ccccc2)nc(-c2ccncc2)cc1=O",7.16
"CHEMBL4080101","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Cl)ccc2n(CC)c1=O",5.5
"CHEMBL4103031","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2n(C)c1=O",5.39
"CHEMBL3914252","Nc1ncc(-c2csc(N3CCOCC3)n2)nc1C(=O)Nc1ncccc1N1CCC(N)CC1",6.68
"CHEMBL4456961","COc1ccccc1-c1nc(C(N)=O)[nH]c1-c1ccnc(NC(=O)C2CC2)c1",6.58
"CHEMBL4643095","NCCCn1cc(C2=C(c3cccc4ccccc34)C(=O)NC2=O)c2cccnc21",7.51
"CHEMBL4077376","C[C@@H]1CN(c2ccccc2F)CCN1c1nc(-c2ccncn2)cc(=O)n1C",9.7
"CHEMBL4532931","COc1ccc(CNC(=O)Nc2nc3ccc(C(=O)CBr)cc3s2)cc1",6.11
"CHEMBL4520113","COc1cc(CCC(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)cc(OC)c1OC",6.44
"CHEMBL4556827","C#CC(=O)c1ccc2nc(NC(=O)NCc3ccc(OC)cc3)[nH]c2c1",5.61
"CHEMBL490355","O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)ccc21",5.71
"CHEMBL4741761","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccc(F)cc1",5.57
"CHEMBL4748792","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccccc2)CC1",7.8
"CHEMBL4643920","COCc1cncc(-c2ccc3[nH]nc(C(=O)NCC4CCOCC4)c3c2)c1",8.22
"CHEMBL4472277","O=C(CNC(=O)c1cnc2[nH]cc(-c3ccncc3)c2c1)NCCc1c[nH]c2ccccc12",6
"CHEMBL4849247","COC(=O)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12",7.15
"CHEMBL4865061","O=C(Nc1cncc(OCC2CCN(Cc3ccccc3F)CC2)c1)c1ccnc(NC(=O)C2CC2)c1",7.11
"CHEMBL4281295","O=C(NCc1ccccc1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.55
"CHEMBL4064706","CCCCCCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.93
"CHEMBL4127319","O=C(O)c1ccc(-c2ccnc(Nc3cccc(-c4ccccc4)c3)n2)cc1",6.4
"CHEMBL4126566","NC(=O)c1ccc(-c2ccnc(Nc3cccc(-c4ccccc4)c3)n2)cc1",7.5
"CHEMBL4798419","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1",7.21
"CHEMBL4759230","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC(C)(C)C",6.78
"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
"CHEMBL4290490","COC(=O)c1ccccc1C1CC(=O)N(Cc2ccccc2[N+](=O)[O-])c2ccccc2S1",4.1
"CHEMBL4288568","CCOC(O)(Nc1ccc(C(=O)O)cc1)Nc1nc2c(s1)CC(N1C(=O)c3ccccc3C1=O)CC2",5.34
"CHEMBL4083249","C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21",5.8
"CHEMBL4752122","CCc1ccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)cc1",5.49
"CHEMBL4205360","O=C1C(c2cccc3ccccc23)Oc2cc(F)ccc2N1Cc1ccc(F)cc1",4.67
"CHEMBL4164291","CN(C)c1cccc(/C=C2\SC(=O)NC2=O)c1",5.07
"CHEMBL290147","Nc1noc2ncc(-c3ccccc3)cc12",4.64
"CHEMBL4792670","O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccco4)n3)CO[C@H]12",5.53
"CHEMBL4747475","O=C(O)CCCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1",5.48
"CHEMBL4748786","COC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)s1",5.92
"CHEMBL4791286","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCc1cn(-c2c3c(nc4ccccc24)CCCC3)nn1",7.29
"CHEMBL4278164","COC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCNc1c2c(nc3ccccc13)CCCC2",7
"CHEMBL269538","COc1ccc2c(c1)[nH]c1c(C)nccc12",4.49
"CHEMBL4787336","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCC#Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O",7.56
"CHEMBL3736216","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCc4ccc(O)cc4)CC3)c2c1",6.46
"CHEMBL4213595","O=C1Nc2cc3c(c(Cc4ccccc4)c2OC1c1ccccc1)OCO3",4.3
"CHEMBL4228654","CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1",6.58
"CHEMBL4779572","N#Cc1cccc(NC(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccc(F)c5)n4)CO[C@H]23)c1",5.68
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.3
"CHEMBL4289675","O=C(Nc1ccccn1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.46
"CHEMBL4763626","Cl.NCCO/N=C1C(=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)/Nc2ccc(O)cc2/1",8.26
"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
"CHEMBL4872945","NC(=O)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12",6.7
"CHEMBL4780397","COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)Nc5cccc(C(F)(F)F)c5)CO[C@H]34)n2)cc1",5.01
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.1
"CHEMBL4750854","O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(C4CCCC4)n3)CO[C@H]12",4.92
"CHEMBL4875903","CC(=O)Nc1cc(C(=O)Nc2cncc(OCC3CCN(Cc4ccc(F)cc4)CC3)c2)ccn1",5.46
"CHEMBL156277","COc1ccccc1C1=C(Nc2cccc(Cl)c2)C(=O)NC1=O",7.85
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.29
"CHEMBL4741669","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccc(F)c(F)c2)CC1",7.21
"CHEMBL412142","Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1",8.31
"CHEMBL3828350","Cc1nc2ccccc2n1Cc1nnc(Nc2ccc(Br)cc2)s1",6.76
"CHEMBL4854572","O=C(NCC1CCN(Cc2ccccc2F)CC1)c1n[nH]c2ccc(-c3cccnc3)cc12",7.1
"CHEMBL4865615","O=C(NCC1CCN(Cc2ccc(F)c(F)c2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1",6.55