"Molecule ChEMBL ID","Smiles","pIC50"
"CHEMBL66004","COc1cc(/C=N/Nc2ncnc3[nH]ncc23)ccc1O",5.5
"CHEMBL63803","COc1cc(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)ccc1O",7
"CHEMBL2158866","CCN(CC)S(=O)(=O)c1cc(Nc2nccc(-c3ccnc(-c4ccc(NC(=O)NC)cc4)c3)n2)ccc1Cl",6.48
"CHEMBL1957087","O=C(NCc1ccncc1)c1ncoc1-c1ccc(C(F)(F)F)cc1",5.2
"CHEMBL1957101","COc1cnc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl",5
"CHEMBL1957093","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)c(F)c1",5.2
"CHEMBL1086175","CCCC(=O)Nc1n[nH]c2cc(-c3ccccc3Cl)ccc12",5.87
"CHEMBL1092802","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3cccnc3)cc12",6.83
"CHEMBL1084683","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(OC(F)(F)F)cc3)ccc12",5.26
"CHEMBL142711","O=C(CCl)c1cc(Br)c(Br)s1",6
"CHEMBL1077243","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccoc3)cc12",7.01
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",6.98
"CHEMBL351801","O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1cccc(O)c1",5.83
"CHEMBL570580","CCc1cc2c(c3cc(OC)c(OC)cc13)C(=O)NC2=O",7.04
"CHEMBL404687","O=C(O)c1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1",5.5
"CHEMBL404175","O=C(O)CCc1ccc(Nc2ncc([N+](=O)[O-])c(NC34CC5CC(CC(C5)C3)C4)n2)cc1",6.98
"CHEMBL337300","O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12",8.05
"CHEMBL562089","O=C(CN1CCOCC1)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4)nc23)cc1",7.4
"CHEMBL6291","Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21",8.52
"CHEMBL26274","Cn1sc(=O)n(-c2cccc3ccccc23)c1=O",5.52
"CHEMBL368193","C=Cn1cc(C2=C(c3nn(CCCN(C)C)c4ccccc34)C(=O)NC2=O)c2ccccc21",7.31
"CHEMBL99779","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1Cc1ccccc1",5
"CHEMBL1957098","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cn1",5.7
"CHEMBL2391125","COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c(C#N)c1",7.5
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",6.98
"CHEMBL3093049","Cn1c(NCCC2CCCCC2)nc(-c2ccncc2)cc1=O",7.41
"CHEMBL3093043","Cn1c(CCCc2ccccc2)nc(-c2ccncc2)cc1=O",7.05
"CHEMBL2334789","O=C1CC(c2ccccc2)Sc2ccccc2N1Cc1ccccc1Br",4.13
"CHEMBL2386090","O=C1NC(=O)C(c2cn3c4c(cccc24)CN(C(=O)c2cnccn2)CC3)=C1c1coc2ccccc12",9.7
"CHEMBL2386103","COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)ccc21",7.4
"CHEMBL126077","O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12",7.66
"CHEMBL260000","NCC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",6.35
"CHEMBL491447","Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cccc(CO)c21",8.29
"CHEMBL335357","O=C(CCl)c1cc(Br)cs1",5.52
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.7
"CHEMBL337300","O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12",8.05
"CHEMBL2386274","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(CCOC(C)(C)C)c21",6.83
"CHEMBL305901","c1ccc(-c2cc3[nH]ccnc-3n2)cc1",5.64
"CHEMBL4089702","Cn1c(N2CCNC(c3ccccc3Br)C2)nc(-c2ccncn2)cc1=O",8.37
"CHEMBL112564","CN(C)Cc1c(-c2n[nH]c(-c3ccncc3)n2)nnn1-c1nonc1N",5.16
"CHEMBL2206750","O=C1N=C(NCc2ccccc2)S/C1=C\c1ccc(O)cc1",7.57
"CHEMBL572779","CC(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",7
"CHEMBL489413","Cn1cc(C2=C(c3coc4cc(OCC5CCC5)ccc34)C(=O)NC2=O)c2cc(F)c(Cl)cc21",5.39
"CHEMBL490842","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(CCC(=O)O)c21",8.92
"CHEMBL142711","O=C(CCl)c1cc(Br)c(Br)s1",6
"CHEMBL121543","O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2cc(CC#CO)ccc2N1",6.7
"CHEMBL2071612","CC(C)(C)c1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1",4.35
"CHEMBL477038","Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(F)ccc21",9.46
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL412142","Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1",8.15
"CHEMBL99779","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1Cc1ccccc1",5
"CHEMBL574591","Cc1ccc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)o1",7.46
"CHEMBL574613","CC[S@+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",7.7
"CHEMBL323657","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2sccc2N1",6.92
"CHEMBL596352","O=C(CBr)c1scc(Br)c1Br",6
"CHEMBL596006","O=C(CBr)c1sc(Br)cc1Br",6
"CHEMBL398621","Clc1ccccc1-c1cc(NCOc2cccnc2)n2ncc(Br)c2n1",7.46
"CHEMBL1081616","COc1cccc(C2=C(c3cn(C)c4cc(F)ccc34)C(=O)NC2=O)c1",7.51
"CHEMBL3734911","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCC4CCCC(C)C4)CC3)c2c1",6.44
"CHEMBL3735772","CC#CC(=O)NCCCN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",6.28
"CHEMBL369572","O=C1NC(=O)C(c2cnc3ncccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2",7.28
"CHEMBL2024370","Br.COc1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2ccccc2)cc1",5.92
"CHEMBL1684800","COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)c2N)cc1",8.56
"CHEMBL2203559","COc1cnc(COc2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O",5.95
"CHEMBL3763318","COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(C)cc2)ccc1O",5.68
"CHEMBL26218","CCn1c(=O)sn(C)c1=O",5.3
"CHEMBL361948","CC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",6.96
"CHEMBL25927","CCNC(=O)/N=c1\sn(CC)c(=O)n1-c1ccccc1",4.12
"CHEMBL3298402","CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(-c3ccncc3)cn21",5.34
"CHEMBL3401120","CC(C)[C@@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C",7.85
"CHEMBL3734776","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCCN4C[C@H](C)O[C@H](C)C4)CC3)c2c1",5.68
"CHEMBL489421","COc1cccc2c(C3=C(c4cn(C)c5cc(-c6ccc(Cl)cc6)c(F)cc45)C(=O)NC3=O)coc12",5.14
"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
"CHEMBL2334796","O=C1CC(c2ccc(F)cc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]",4.09
"CHEMBL464381","CC1=C(O)[C@@H](C/C(C)=C/CCC(C)/C=C/C=C(\C)CCCc2ccoc2)OC1=O",5.35
"CHEMBL257834","CC(C)(C)CN1CCC(NC(=O)c2csc(NC(=O)c3ccc4cc5n(c4c3)C3(CCC3)CNC5=O)n2)CC1",6.04
"CHEMBL2180882","COc1cc(C2=C(c3c[nH]c4cnccc34)C(=O)NC2=O)cc(OC)c1OC",8.05
"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
"CHEMBL569595","CSc1ccc(/C=C2\NC(=O)NC2=O)cc1",5.16
"CHEMBL2391131","COc1ccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)cc1",6.75
"CHEMBL2391120","O=[N+]([O-])c1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1",7.07
"CHEMBL111895","CCN(CC)Cc1c(C(=O)NN)nnn1-c1nonc1N",4.77
"CHEMBL258483","O=C(Nc1n[nH]c2ncc(-c3ccccc3)cc12)C1CCCC1",8.3
"CHEMBL261661","CCCC(=O)Nc1n[nH]c2cnc(-c3ccccc3)nc12",5.57
"CHEMBL158719","O=C1NC(=O)C(N2CCc3ccccc32)=C1c1ccccc1[N+](=O)[O-]",6.88
"CHEMBL158835","CSc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)NC2=O)cc1",6.41
"CHEMBL306498","CCCCc1c(-c2ccc(OC)cc2)[nH]c2nccnc12",6.04
"CHEMBL1940977","C[C@H]1COc2c(NCCCc3ccccc3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",7.4
"CHEMBL1086781","CCCC(=O)Nc1n[nH]c2cc(-c3ccoc3)ccc12",6.58
"CHEMBL495696","N#Cc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1",8
"CHEMBL349540","COc1ccccc1C1=C(Nc2ccc(SC)cc2)C(=O)NC1=O",6.96
"CHEMBL406620","COc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3n2)c1",6.9
"CHEMBL260329","CCCC(=O)Nc1n[nH]c2ncc(-c3cccc4ccccc34)cc12",6.62
"CHEMBL259271","CCN1CCN(CCCCC(=O)Nc2n[nH]c3nnc(-c4ccccc4)cc23)CC1",8.3
"CHEMBL4519366","Cc1ccc(-c2ccc(/C=C3/SC(=N)NC3=O)o2)cc1Cl",5.84
"CHEMBL336961","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1",7.75
"CHEMBL1809113","N#Cc1ccc(F)c(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)c1",7.1
"CHEMBL428252","Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4ccncc4)no3)CC2C)c1",5.95
"CHEMBL308454","C(=N/Nc1ncnc2c1cnn2-c1ccncc1)\c1ccncc1",8.5
"CHEMBL1080901","Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]",9.25
"CHEMBL3919553","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1cccnc1",7.5
"CHEMBL404507","Nc1ncnc2oc(-c3cccnc3)c(-c3ccc(NS(=O)(=O)c4cccs4)cc3)c12",7.64
"CHEMBL2386109","COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccnc21",7.24
"CHEMBL247271","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCCc1ccc(c(N3CCCC3)n1)CCCCn1cc2c2ccccc21",7.62
"CHEMBL44541","Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1",5.7
"CHEMBL1957091","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl",6.1
"CHEMBL2207940","O=C1CC(c2ccccc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]",4.6
"CHEMBL3093047","Cn1c(OCCc2ccccc2)nc(-c2ccncc2)cc1=O",6.7
"CHEMBL288448","CC(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12",6.54
"CHEMBL401654","O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1nc(-c2cccnc2)no1",6.05
"CHEMBL175845","CN1CCN(CCCn2nc(C3=C(c4cn(-c5ccc6ccccc6c5)c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1",5.92
"CHEMBL119963","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2sccc2N1",7.46
"CHEMBL360304","CN(C)CCCn1nc(C2=C(c3cn(-c4cccc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21",6.05
"CHEMBL2048683","CCOc1ccncc1NC(=O)c1ccnc2[nH]c(-c3cccc(OC)c3)nc12",8.15
"CHEMBL2063002","CC(=O)O[C@H]1C[C@@H](O)C[C@H](O)C[C@@H](O)[C@@H]2O[C@H]2[C@@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)O[C@H]2CC[C@H](O[C@@H]3CC[C@@H](OC(=O)[C@H](C)[C@@H](O)/C(C)=C/c4ccc5c(c4)C(=O)C=CC5=O)[C@H](C)O3)[C@H](C)O2)OC(=O)/C=C/[C@H](C)[C@@H](O)C[C@H](O)/C=C/CC[C@@H](C)[C@@H](O)[C@H](O)[C@@]2(O)O[C@@H](C1)C[C@@H](O)[C@@H]2O",5.66
"CHEMBL4514346","Cc1nc(-c2cccc(O)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.37
"CHEMBL405384","NC(c1ccc(Cl)cc1)C1CCN(c2ncnc3[nH]ccc23)CC1",6.23
"CHEMBL256307","O=C(O)c1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1",5.38
"CHEMBL595459","Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cc2c(C)n[nH]c2cn1",6.17
"CHEMBL337300","O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12",8.05
"CHEMBL259389","Nc1n[nH]c2nc3ccccc3nc12",6
"CHEMBL2386089","O=C1NC(=O)C(c2cn3c4c(cc(Br)cc24)CNCC3)=C1c1coc2ccccc12",7.94
"CHEMBL4446355","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)[C@H]3C[C@@H](Cl)C3)c2)[nH]1",6.77
"CHEMBL4546384","COc1ccc(CNC(=O)Nc2nc3ccc(C(=O)CBr)cc3[nH]2)cc1",6.89
"CHEMBL2022416","Br.Cc1n/c(=N\Cc2cccnc2)sn1-c1ccccc1",6.22
"CHEMBL340776","O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCn1cc2c2cccnc21",7.47
"CHEMBL156801","CN(C1=C(c2cccc([N+](=O)[O-])c2)C(=O)NC1=O)c1ccccc1",5.85
"CHEMBL254758","Cc1cc(C)cc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c1",6.05
"CHEMBL3410088","Cc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(N)=O",7.43
"CHEMBL578803","COC(=O)c1cccc2c3c(c(CC(C)C)cc12)C(=O)NC3=O",6.31
"CHEMBL2062564","CC(=O)Nc1ccc2cnn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1",6.16
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.3
"CHEMBL1088149","COc1ccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c(OC)c1",8.62
"CHEMBL1642655","CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1",6.08
"CHEMBL4065956","C[C@@H]1CN(c2ccncc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",8.42
"CHEMBL1081972","Cn1cc(C2=C(c3cccc(C[C@H](O)CO)c3)C(=O)NC2=O)c2ccccc21",8.09
"CHEMBL1095040","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12",7.1
"CHEMBL1082237","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12",4.66
"CHEMBL4797405","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCOCCn1cc(COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1",7.1
"CHEMBL558982","Br.c1ccc(/N=c2/nc(-c3ccccc3)n(-c3ccccc3)s2)cc1",6.05
"CHEMBL2062565","CC(=O)Nc1cnc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1",6
"CHEMBL470167","COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1Cl",7.89
"CHEMBL4079704","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2n(CC)c1=O",5.61
"CHEMBL2048676","CCN(CC)c1ccc(-c2nc3c(C(=O)Nc4cnccc4C)ccnc3[nH]2)cc1",8.52
"CHEMBL2048677","COc1ccncc1NC(=O)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12",8.52
"CHEMBL461140","CN(C)CCOc1ccc(/C=C/c2cc(-c3cc4c(=O)[nH]cnc4[nH]3)ccn2)cc1",6.28
"CHEMBL4090743","Cc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl",7.62
"CHEMBL4078643","C[C@@H]1CN(S(C)(=O)=O)CCN1c1nc(-c2ccncn2)cc(=O)n1C",7.34
"CHEMBL1630448","COc1ccc(/C=C2\SC(=O)NC2=O)cc1S(=O)(=O)O",6.27
"CHEMBL1630460","c1ccc(Nc2nnc(-c3ccccc3)o2)cc1",6.01
"CHEMBL4575045","O=C(CCCCNC(=S)Nc1ccc2c(c1)C(=O)NC2=O)NO",5.39
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",6.16
"CHEMBL4763674","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCOCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",7.13
"CHEMBL316512","O=C1Cc2c([nH]c3cc(Cl)cc(Cl)c23)-c2ccccc2N1",5.3
"CHEMBL156153","O=C1NC(=O)C(N2CCc3ccccc32)=C1c1cccc([N+](=O)[O-])c1",6.79
"CHEMBL333066","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cc(I)ccc2N1",5.38
"CHEMBL2386273","COCCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c12",7.95
"CHEMBL1095366","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(O)cc3)cc12",7.1
"CHEMBL2024372","Br.CCOC(=O)C/N=c1\nc(-c2ccc(OC)cc2)n(-c2ccccc2)s1",6.3
"CHEMBL356459","O=C(CCl)c1cc(Cl)sc1Cl",5.3
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",7.64
"CHEMBL307941","Clc1ccc(C2(c3cc4[nH]ccnc-4n3)CC2)cc1",6
"CHEMBL4522289","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccco1",7.11
"CHEMBL4080891","Cn1c(N2CCNC(c3cccc(Cl)c3)C2)nc(-c2ccncc2)cc1=O",8.27
"CHEMBL306692","FC(F)(F)Oc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",6.5
"CHEMBL1957227","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C(F)(F)F)c2)cc1Cl",7
"CHEMBL4647289","CN1C(=O)CC(c2ccccc2)N=C1SCc1cn(-c2ccccc2F)nn1",6.91
"CHEMBL432684","O=C1NC(=O)/C(=C/c2ccc(O)cc2)N1",4.86
"CHEMBL568905","O=C1NC(=O)/C(=C/c2ccc(-c3ccsc3)cc2)N1",5.19
"CHEMBL3410095","O=C1NCc2cc(-c3ccnc(NC(=O)C4CC4)c3)ccc21",7.96
"CHEMBL1957960","O=C(NCCCn1cnc(Cl)c1Cl)c1ccc(O)c2[nH]c(-c3ccco3)nc12",8
"CHEMBL185922","O=C(Nc1ncnc2oc(-c3ccc(F)cc3)cc12)C1CCCC1",6.66
"CHEMBL258259","Nc1ncnc2oc(-c3cccnc3)c(-c3ccc(NC(=O)c4cccc(F)c4)cc3)c12",5.8
"CHEMBL4105629","c1cc(-c2cn(CCC3CC3)c3cnccc23)ccn1",5.94
"CHEMBL1957951","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccncc4)nc23)cc1",6.96
"CHEMBL483669","COc1cc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c2cc1Cl",6.36
"CHEMBL574159","CC[S+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",7.46
"CHEMBL1272116","CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1",5.02
"CHEMBL3734776","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCCN4C[C@H](C)O[C@H](C)C4)CC3)c2c1",5.68
"CHEMBL361567","COc1ccc(-c2oc3ncnc(N)c3c2-c2cccnc2)cc1",7.1
"CHEMBL317964","Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",6.89
"CHEMBL67733","Cc1ccccc1-n1ncc2c(N/N=C/c3ccncc3)ncnc21",6.8
"CHEMBL1940984","C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C(=N)NO)cn1c23",6.85
"CHEMBL308430","COc1cccc(-n2ncc3c(N/N=C/c4ccc(O)cc4)ncnc32)c1",7.9
"CHEMBL261883","O=C(Nc1n[nH]c2nc(-c3ccccc3)c(Cl)cc12)C1CC1",6.63
"CHEMBL1834323","C[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",7.36
"CHEMBL287864","Cn1sc(=O)n(-c2ccccc2)c1=O",5.7
"CHEMBL400717","O=C1CCCN2[C@@H](CC1)C[C@]13CN4CCCC/C=C\CC[C@](O)(C=C(c5nccc6c5[nH]c5c(OS(=O)(=O)c7ccc(Cl)cc7)cccc56)C1CC4)[C@H]23",5.14
"CHEMBL156563","CSc1ccc(NC2=C(c3ccccc3Cl)C(=O)NC2=O)cc1",6.79
"CHEMBL1087380","Cn1cc(C2=C(c3cccnc3)C(=O)NC2=O)c2ccccc21",7.38
"CHEMBL1087242","COc1ccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)cc1OC",8.18
"CHEMBL1084681","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(F)cc3)ccc12",5.3
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.04
"CHEMBL1096290","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CN3CCCC3)cc21",5.57
"CHEMBL1098938","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H](N)Cc3ccccc3)cc21",7.1
"CHEMBL296682","Nc1nccc(-c2c[nH]c3c(Br)ccc(O)c23)n1",5.6
"CHEMBL482632","COc1cccc2c(C3=C(c4cn(C)c5cc(C(F)(F)F)ccc45)C(=O)NC3=O)coc12",6.08
"CHEMBL489410","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(O)c21",7.26
"CHEMBL2037482","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O",5.52
"CHEMBL1082236","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)c(O)c3)ccc12",7.57
"CHEMBL4085086","CCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2n(C)c1=O",5.18
"CHEMBL77469","c1ccc(Cc2c(-c3ccccc3)[nH]c3nccnc23)cc1",6
"CHEMBL3661032","Cc1cc(-c2ccccc2Cl)nc(Nc2n[nH]c3ncc(F)cc23)c1C",6.52
"CHEMBL7463","CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21",6.72
"CHEMBL1682839","Cn1c(N2CCCCC2)cc(-c2ccncn2)cc1=O",7.21
"CHEMBL270265","CCCC1=C(c2nnc(C)o2)C(c2cccc(C#N)c2Br)c2c[nH]nc2N1",9.15
"CHEMBL2024367","Br.O=[N+]([O-])c1ccc(-n2s/c(=N/Cc3cccnc3)nc2-c2ccccc2)cc1",6
"CHEMBL270262","COc1ccc(-c2ccc(/C=C3\SC(=S)NC3=O)o2)c([N+](=O)[O-])c1",5.25
"CHEMBL2071607","N#Cc1ccc2nc(Nc3ccc(Oc4ncccc4C(F)(F)F)cc3)[nH]c2c1",4.51
"CHEMBL3401123","C[C@@H]1CN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@H](C)CO1",6.34
"CHEMBL4210171","O=C1NC(=S)S/C1=C\c1cccc(OCCOc2ccc(Br)cc2)c1",5.45
"CHEMBL1738952","O=c1[nH]cc(Br)c2sc(-c3ccncc3)cc12",6.8
"CHEMBL4437018","O=C(Nc1cc(-c2[nH]c(SCc3ccccc3)nc2-c2ccc(F)cc2)ccn1)C1CCCC1",6.18
"CHEMBL578427","Cc1ccc(-c2ccc3ncn(-c4ccc([S+](C)[O-])cc4)c3c2)o1",6.7
"CHEMBL4641672","O=C(Nc1cc(-c2cn(C3CCOCC3)c3cnccc23)ccn1)N1CCOCC1",4.33
"CHEMBL1077260","CCCC(=O)Nc1n[nH]c2cc(Cc3ccccc3)ccc12",5.38
"CHEMBL178179","CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(C4CCCC4)cnn23)cc1",4.66
"CHEMBL564437","O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCN2CCOCC2)c2ccccc12",5.75
"CHEMBL1276317","O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCC(O)CO",6.96
"CHEMBL2391102","CC(=O)Nc1cc(-c2nnc(SCc3ccc(-c4ccccc4C#N)cc3)o2)ccn1",7.77
"CHEMBL4169204","CN(C)C1Cn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)CN1C=O",8.8
"CHEMBL403238","CC(=O)Nc1ccc(-c2c(-c3cccnc3)oc3ncnc(N)c23)cc1",5.79
"CHEMBL359135","O=C(CCl)c1cccs1",4.3
"CHEMBL485745","Fc1ccc(-c2nn3ccccc3c2-c2ccncc2)cc1",5.66
"CHEMBL329505","O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2ccccc2N1",7.52
"CHEMBL572793","Cc1nnc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)s1",7.14
"CHEMBL105712","O=C(CCl)c1ccccc1",4.3
"CHEMBL299756","N#Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",8
"CHEMBL233553","CNS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=N)NC3=O)o2)cc1",7.1
"CHEMBL4536012","CCc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.46
"CHEMBL4640598","c1cc(-c2cn(C3CCOCC3)c3cnccc23)ccn1",4.35
"CHEMBL4066219","CCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2n(Cc2ccccc2)c1=O",5.22
"CHEMBL3652541","Cc1nc(Nc2n[nH]c3ncc(F)cc23)cc(C2CCC(F)(F)CC2)n1",7.7
"CHEMBL367150","CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Cl)cnn23)cc1",5.29
"CHEMBL1809108","Cc1cc(-c2cc3c(=O)[nH]cc(-c4cccc(NS(C)(=O)=O)c4)c3s2)ccn1",5.6
"CHEMBL1098943","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCNC)cc21",5.58
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",8.05
"CHEMBL1630478","O=[N+]([O-])c1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1",6.09
"CHEMBL48082","Nc1nccc(-c2c[nH]c3ccccc23)n1",3.46
"CHEMBL1957099","COc1ncc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl",7.2
"CHEMBL340935","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2cccnc21",7.77
"CHEMBL54547","Cn1cc(C2=C(c3cccc(N)c3)C(=O)NC2=O)c2ccccc21",8.74
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.85
"CHEMBL4170146","O=C1NC(=O)/C(=C/c2ccc3c(c2)OCCO3)S1",5.15
"CHEMBL1957091","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl",7.9
"CHEMBL3099842","O=C1NC(=O)C(c2n[nH]c3ncccc23)=C1c1c[nH]c2ccccc12",5.14
"CHEMBL2386096","O=C1NC(=O)C(c2cn(CCO)c3ccc(F)cc23)=C1c1coc2ccccc12",8.32
"CHEMBL291425","CC(=O)Nc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",6.8
"CHEMBL141190","O=C(CCl)c1csc(C(=O)CCl)c1",5.82
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.05
"CHEMBL191384","N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1",7.4
"CHEMBL564006","CS(=O)(=O)NCCc1ccc(NC(=O)c2ccc(O)c3[nH]c(-c4ccc(Cl)cc4Cl)nc23)cc1",7.1
"CHEMBL3735459","O=C(O)CN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(Cl)c4Cl)cc23)CC1",7.4
"CHEMBL4290418","O=C(NCc1ccc(F)cc1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.75
"CHEMBL3093034","Cn1c(NCC(=O)c2cccc(C#N)c2)nc(-c2ccncc2)cc1=O",7.89
"CHEMBL3891139","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCN1CCOCC1",7.34
"CHEMBL342402","O=C(CCl)c1cc(Cl)c(Cl)s1",5.6
"CHEMBL178945","CN(C)CCCn1nc(C2=C(c3cn(-c4cccs4)c4ccccc34)C(=O)NC2=O)c2ccccc21",6.43
"CHEMBL140045","O=C(CCl)c1ccc(Cl)s1",5
"CHEMBL4526183","NC(=O)c1nc(C2CCCCC2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",8.52
"CHEMBL4456432","NC(=O)c1ncc(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.33
"CHEMBL346551","O=C1NC(=O)C(c2ccccc2)=C1Nc1ccccc1",6.23
"CHEMBL2347053","O=C1Nc2ccccc2/C1=C/c1c[nH]nc1-c1ccccc1[N+](=O)[O-]",7.89
"CHEMBL1095366","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(O)cc3)cc12",8
"CHEMBL1097003","CCCC(=O)Nc1n[nH]c2c(Cl)c(Cl)c(-c3ccccc3)cc12",7.92
"CHEMBL351334","CN(C1=C(c2ccccc2)C(=O)NC1=O)c1ccccc1",5.58
"CHEMBL349810","COc1cccc(C2=C(Nc3ccc(Cl)c(C(=O)O)c3)C(=O)NC2=O)c1",7.07
"CHEMBL1091083","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(OCc4ccccc4)cc3)cc12",7.64
"CHEMBL3734973","CCOC(=O)c1nc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)cs1",6.02
"CHEMBL3735890","COc1ccc2c(c1C(C)N1CCNCC1)O/C(=C\c1n[nH]c3ncccc13)C2=O",8.21
"CHEMBL2048675","Cc1ccncc1NC(=O)c1ccnc2[nH]c(N3CCC(c4ccccc4)C3)nc12",7.52
"CHEMBL1276127","O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O",8.4
"CHEMBL523435","COc1cccc2c(C3=C(c4cn(C)c5cc(I)c(F)cc45)C(=O)NC3=O)coc12",6.61
"CHEMBL3943352","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",6.45
"CHEMBL4455512","N=C1NC(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1",6.96
"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
"CHEMBL362814","CN(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",7.92
"CHEMBL2048666","O=C(NCCc1cccc(O)c1)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12",7.85
"CHEMBL288064","Ic1cccc(CSc2nnc(-c3ccncc3)o2)c1",6.41
"CHEMBL142764","O=C(CCl)c1ccc(Br)s1",5
"CHEMBL3093053","Cn1c(NCC(=O)c2ccccc2F)nc(-c2ccncc2)cc1=O",7.57
"CHEMBL362558","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2",8.96
"CHEMBL308293","CCCc1c(-c2ccc(OC)cc2)[nH]c2nccnc12",6.4
"CHEMBL186290","Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1=O)cn3CCN(C(=O)N1CCCCC1)C2",7.39
"CHEMBL346721","COc1ccc(C2=C(Nc3cc(Cl)c(O)c(Cl)c3)C(=O)NC2=O)cc1",7.08
"CHEMBL326531","O[C@]12C=C(c3[nH]ccc4c5ccccc5nc3-4)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@@H]21",5.08
"CHEMBL1709775","c1ccc(/N=c2\nc(-c3ccccc3)n(-c3ccccc3)s2)cc1",5.55
"CHEMBL2024369","Br.COc1ccc(-n2s/c(=N/CCO)nc2-c2ccccc2)cc1",5.34
"CHEMBL2391133","O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",6.79
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL1809116","O=c1[nH]cc(-c2cccc(Cl)n2)c2sc(-c3ccncc3)cc12",8
"CHEMBL1834325","CC(C)[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",7.12
"CHEMBL308455","CCCc1nn(-c2cccc(OC)c2)c2ncnc(N/N=C/c3ccncc3)c12",8
"CHEMBL160333","O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(O)c(Cl)c1",7.03
"CHEMBL75680","CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12",6.19
"CHEMBL3736458","CCCC(=O)NCCCN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",6.12
"CHEMBL2312646","CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1",4.52
"CHEMBL2048674","O=C(Nc1cccnc1)c1ccnc2[nH]c(-c3ccsc3)nc12",7.89
"CHEMBL65884","COc1cccc(-n2ncc3c(N/N=C/c4ccc(F)cc4)ncnc32)c1",8.1
"CHEMBL3735506","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(F)c4F)cc23)CC1",7.75
"CHEMBL4645145","O=C(NC1CCS(=O)(=O)CC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.41
"CHEMBL3752684","NC1=NC(c2ccc(F)cc2)NC(=O)N1",4.83
"CHEMBL3699445","COc1cc(C2=C(c3cn(CCCNC(=O)C(N)CC(C)C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",6.68
"CHEMBL257821","O=C(NCCCN1CCN(c2ccccc2)CC1)c1nc(-c2ccncc2)no1",5.3
"CHEMBL256367","O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1nc(-c2ccncc2)no1",5.4
"CHEMBL1957088","N#Cc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1",5.5
"CHEMBL564091","CN(C)CCCn1nc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2cccnc21",5.25
"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
"CHEMBL3827895","Cc1nc2ccccc2n1CC(=O)NNC(=O)Cc1cccc2ccccc12",6.8
"CHEMBL3401126","C[C@@H]1OCCN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@H]1C",7.72
"CHEMBL3091539","Cn1c(N2CCO[C@@H](c3ccccc3F)C2)nc(-c2ccncn2)cc1=O",8.49
"CHEMBL4447545","COc1ccc(CNC(=O)Nc2nc3ccc(C#N)cc3[nH]2)cc1",7.07
"CHEMBL4103963","CCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2n(CC)c1=O",5.32
"CHEMBL1276127","O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O",8.3
"CHEMBL4074938","O=c1[nH]nc2c(NCCc3ccncc3)cc(Cl)cn12",6.96
"CHEMBL3828609","Cc1nc2ccccc2n1CC(=O)NNC(=O)Cc1ccccc1",6.98
"CHEMBL4635680","O=C(NCC1CCCOC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.7
"CHEMBL4083384","CCCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.35
"CHEMBL512144","COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1C(F)(F)F",8.24
"CHEMBL576165","Cc1ccc(-c2ccc3occ(-c4ccc(C(N)=O)cc4)c3c2)o1",7.16
"CHEMBL573007","Cc1ccc(-c2ccc3occ(-c4ccc(F)cc4)c3c2)o1",6.96
"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
"CHEMBL4176717","O=C(Nc1cc(-c2cccc(O)c2)cc2[nH]ncc12)C1CC1",5.9
"CHEMBL272629","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cnccn1",7.6
"CHEMBL4204473","Cc1ccc(CN2C(=O)C(c3cccc4ccccc34)Oc3ccccc32)cc1",4.3
"CHEMBL219346","CCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O",5.24
"CHEMBL66510","CCOc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",7
"CHEMBL77210","FC(F)(F)c1ccc(-c2cc3[nH]ccnc-3n2)cc1",5.14
"CHEMBL1086733","Cn1cc(C2=C(Sc3ccccc3)C(=O)NC2=O)c2ccccc21",5.7
"CHEMBL260231","O=C(Nc1n[nH]c2nc(-c3cccs3)c(Br)cc12)C1CC1",7.41
"CHEMBL3827219","Cc1ccccc1CC(=O)NNC(=O)Cn1c(C)nc2ccccc21",7.04
"CHEMBL2297166","Cc1ccc(-c2c[nH]c(C3COCCN3Cc3c[nH]c4ccccc34)n2)cc1",6.92
"CHEMBL112483","Nc1nonc1-n1nnc(C(=O)NCc2ccncc2)c1CN1CCCCC1",5.03
"CHEMBL233149","N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)S1",6.6
"CHEMBL399696","CC(=O)Nc1nc(C)c(S(=O)(=O)Oc2cccc3c2[nH]c2c(C4=C[C@@]5(O)CC/C=C\CCCCN6CCC4[C@]4(C[C@@H]7CCC(=O)CCCN7[C@@H]54)C6)nccc23)s1",5.07
"CHEMBL3410089","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(N)=O",8.96
"CHEMBL104264","O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12",4.82
"CHEMBL4569903","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccc2c(c1)CCO2",6.99
"CHEMBL4559431","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccc2[nH]ccc2c1",6.33
"CHEMBL4582385","Cc1ncc(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",5.77
"CHEMBL4474903","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.37
"CHEMBL337642","O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCOCCn1cc2c2cccnc21",7.32
"CHEMBL3652547","Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc(C2CCOCC2)n1",7.52
"CHEMBL87706","O=C1NC(=O)/C(=C/c2ccc(O)cc2)S1",5.05
"CHEMBL1957229","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C)n2)cc1Cl",7.4
"CHEMBL111005","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccc(F)cc1Cl",8.22
"CHEMBL564450","COc1cc(C2=C(c3cn(CCN4CCN(C)CC4)c4ccccc34)C(=O)NC2=O)c2occc2c1",9.85
"CHEMBL3652546","Cc1cc(Nc2n[nH]c3ccc(F)cc23)nc(C2CCOCC2)n1",6.7
"CHEMBL4075525","CCOc1ccccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl",7.6
"CHEMBL4100923","Cn1c(N2CCNC(c3ccc(Cl)c(Cl)c3)C2)nc(-c2ccncc2)cc1=O",8.37
"CHEMBL4459001","N=C1NC(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S1",5.75
"CHEMBL552406","COc1ccc2c(c1)c(C1=C(n3ccc4ncccc43)C(=O)NC1=O)cn2CCCN(C)C",4.65
"CHEMBL1270230","NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1",5.86
"CHEMBL4062453","CN(C)CCn1cc(-c2ccn3c(-c4ccc(C(N)=O)c(OCc5cccc(F)c5)c4)cnc3c2)cn1",7.04
"CHEMBL65987","COc1cccc(-n2ncc3c(N/N=C/c4ccc(C(=O)NCCS(C)(=O)=O)cc4)ncnc32)c1",8.1
"CHEMBL2207943","CN1C(=O)CC(c2cccs2)Sc2ccccc21",3.32
"CHEMBL306865","COc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",7.8
"CHEMBL4539700","Nc1nccc(-c2ccc(F)cc2)c1/N=C/c1ccnc(NC(=O)C2CC2)c1",5.92
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",6.98
"CHEMBL1834320","COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C)c12",6.57
"CHEMBL4449662","O=C(CNC(=O)c1ccc2[nH]cc(-c3ccncc3)c2c1)NCCc1c[nH]c2ccccc12",4.47
"CHEMBL106072","O=C(CBr)c1ccc([N+](=O)[O-])cc1",5.7
"CHEMBL318471","O=C1Cc2c([nH]c3c(Cl)cccc23)-c2ccccc2N1",6.7
"CHEMBL1086639","CCCC(=O)Nc1n[nH]c2cc(-c3cccc(O)c3)ccc12",7.03
"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
"CHEMBL77590","COc1ccccc1-c1cc2[nH]ccnc-2n1",5.48
"CHEMBL408564","O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CC1",8.15
"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
"CHEMBL4206546","O=C1NC(=S)S/C1=C\c1cccc(OCCOc2ccccc2)c1",5.26
"CHEMBL4210913","O=C1N/C(=N\c2ccccc2Cl)S/C1=C/C=C/c1ccccc1",5.22
"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
"CHEMBL563685","Cn1cc(C2=C(c3nn(CCCCn4ccnc4)c4ncccc34)C(=O)NC2=O)c2ccccc21",6.02
"CHEMBL2420911","c1nc(N2CCC3(CCCNC3)CC2)c2nc[nH]c2n1",4.26
"CHEMBL3925481","COc1cc(C2=C(c3cn(CCN4CCOCC4)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",6.18
"CHEMBL1957958","CCN1CCN(C(=O)c2ccc(CCNC(=O)c3ccc(O)c4[nH]c(-c5cccs5)nc34)cc2)CC1",7.34
"CHEMBL2313850","N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1Br",5.4
"CHEMBL187081","COc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1",8
"CHEMBL365248","COc1ccc2c(-c3ccnc(Nc4cccc(OC(F)(F)F)c4)n3)cnn2n1",7.3
"CHEMBL4279766","O=C(NCc1cccc(Cl)c1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.46
"CHEMBL4518273","Cc1nc(-c2ccc3c(c2)OCO3)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.33
"CHEMBL218301","CCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O",5.21
"CHEMBL4458096","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC(=O)C3)c2)[nH]1",6.74
"CHEMBL270046","O=C1NC(=S)S/C1=C\c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]",5.81
"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
"CHEMBL352222","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.7
"CHEMBL103667","Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1",4.43
"CHEMBL1957231","COc1ccc(-c2ocnc2C(=O)NCc2ccn3ccnc3c2)cc1Cl",6.2
"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
"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
"CHEMBL4449746","O=C(/C=C/c1cnc2[nH]cc(-c3ccncc3)c2c1)NCc1ccncc1",8.56
"CHEMBL3763944","COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)ccc1O",6.05
"CHEMBL4449010","O=C(CCCCCNC(=S)Nc1ccc2c(c1)C(=O)NC2=O)NO",5.57
"CHEMBL4647220","C=CC(=O)Nc1cccc(C2=C(c3cn(C)c4cc(OC)ccc34)C(=O)NC2=O)c1",6.16
"CHEMBL4636722","COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1OC",6.05
"CHEMBL4288850","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCNc1c2c(nc3ccccc13)CCCC2",7.47
"CHEMBL4583030","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1cccnc1",7.19
"CHEMBL1940988","C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(C(=N)NO)cn1c23",7.15
"CHEMBL489407","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)c(Cl)cc21",6.74
"CHEMBL103506","CCN1CCOCCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1",8.4
"CHEMBL4442898","O=C(C/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",5.42
"CHEMBL3929715","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1ccncc1",7.36
"CHEMBL3358804","CCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(N)=O",4.4
"CHEMBL4483032","NC(=O)c1nc(C2CC2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",8.52
"CHEMBL436837","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3nc(-c4ccc(Cl)cc4Cl)[nH]c23)cc1",7.82
"CHEMBL4089331","C[C@@H]1CN(C)CCN1c1nc(-c2ccncc2)cc(=O)n1C",7.1
"CHEMBL4561377","Cc1ccc(-c2ccc(/C=C3/SC(=N)NC3=O)o2)c([N+](=O)[O-])c1",6.5
"CHEMBL4087456","Nc1nccc(-c2c[nH]c3cc(C(F)(F)F)ccc23)n1",4.82
"CHEMBL4099428","Cl.Cn1c(N2CCNC(c3ccc(Br)cc3)C2)nc(-c2ccncc2)cc1=O",7.66
"CHEMBL4755365","CCNC(=O)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(OC)cc4)n3)CO[C@H]12",6.93
"CHEMBL4161007","Cc1ccc2ncc(C3=C(c4cn5c6c(cccc46)CN(C=O)C(N4CCCCC4)C5)C(=O)NC3=O)n2c1",8.28
"CHEMBL4064706","CCCCCCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.93
"CHEMBL4746460","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1",7.39
"CHEMBL201511","COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",5.96
"CHEMBL361708","NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1",8
"CHEMBL1834321","COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(CCC(C)C)c12",4.8
"CHEMBL1834324","CC(C)[C@@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",7.51
"CHEMBL2048681","COc1cccc(-c2nc3c(C(=O)Nc4cnccc4C)ccnc3[nH]2)c1",8.52
"CHEMBL346493","COc1cccc(C2=C(Nc3cccc(C(=O)O)c3)C(=O)NC2=O)c1",6.71
"CHEMBL156506","O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cccc(Cl)c1",6.71
"CHEMBL405145","O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)ccc12)C1CC1",8.1
"CHEMBL4467604","Cc1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)c(Br)c1",6.06
"CHEMBL1738951","O=c1[nH]ccc2oc(-c3ccncc3)cc12",6.9
"CHEMBL1809114","O=c1[nH]cc(-c2ccc3c(c2)OCCO3)c2sc(-c3ccncc3)cc12",8.2
"CHEMBL182283","Cc1ccc(-c2cc3c(NC(=O)C4CC4)ncnc3o2)cc1",6.21
"CHEMBL3736404","COc1ccc2[nH]nc(C(=O)NCC3CCN(CC(=O)O)CC3)c2c1",6.17
"CHEMBL3358802","CCCCCCCCCCCC(=O)NNC(=O)C1Sc2ccccc2N(CC)C1=O",4.92
"CHEMBL4093852","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(F)ccc2[nH]c1=O",5.24
"CHEMBL4097321","CCCCCCCCCCCCNC(=O)C1Sc2ccccc2N(CC)C1=O",4.64
"CHEMBL4443821","O=C(/C=C/c1cnc2[nH]cc(-c3ccc(F)cc3)c2c1)NCc1ccncc1",7.64
"CHEMBL4757545","O=C(Nc1ccccc1)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccs4)n3)CO[C@H]12",5.57
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.29
"CHEMBL4782211","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",6.98
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL277294","O=C1NC(=O)c2ccccc21",4.69
"CHEMBL552265","Cn1cc(C2=C(c3cn(CCCN4CCOCC4)c4ccccc34)C(=O)NC2=O)c2ncccc21",6.12
"CHEMBL4777312","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O",6.53
"CHEMBL122899","O=c1[nH]c(=O)c2cc[nH]c2[nH]1",6.16
"CHEMBL409450","O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O",5.82
"CHEMBL3736396","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccccc4C)cc23)CC1",6.24
"CHEMBL3735293","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCC(=O)O)CC3)c2c1",6.16
"CHEMBL3735291","COC(=O)c1ccoc1CN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",6.64
"CHEMBL4070575","COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1Cc1ccccc1.Cl",5.92
"CHEMBL4788108","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",6.62
"CHEMBL4794527","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCn1cc(COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1",7.33
"CHEMBL4791065","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCOCCOCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",7.16
"CHEMBL3125890","N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12",6.3
"CHEMBL4555766","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)Cc3ccc(C(F)(F)F)cc3)c2)[nH]1",5.49
"CHEMBL4638292","Nc1ncc(-c2ccccc2)nc1C(=O)Nc1cnccc1N1CCC(C(=O)O)CC1",7.4
"CHEMBL1682852","COc1ccccc1[C@@H]1CN(c2cc(-c3ccncn3)cc(=O)n2C)CCO1",5.82
"CHEMBL1682853","Cn1c(N2CCCC(c3ccccc3)C2)cc(-c2ccncn2)cc1=O",5.33
"CHEMBL1940908","CC1CC2(CCC2)n2cc(C(=O)O)c(=O)c3c(N)c(F)c(NCCNc4ccccn4)c(c32)O1",6.6
"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
"CHEMBL4529655","Cc1ccc(C(=O)CC2(O)C(=O)Nc3ccc(Nc4ccco4)cc32)cc1",5.76
"CHEMBL4648941","FC(F)(F)c1nc2ccccc2n1Cc1nnc(SCc2cn(-c3cccnc3)nn2)o1",6.82
"CHEMBL3763264","O=C(/C=C(O)/C=C/c1ccc(OCc2cccc(F)c2)cc1)/C=C/c1ccc(OCc2cccc(F)c2)cc1",4.77
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",7.11
"CHEMBL4202731","O=C1Nc2ccc(I)cc2/C1=C1/S/C(=N/c2ccccc2)N(c2ccccc2)C1=O",5.94
"CHEMBL4210679","O=C1N=C(Nc2ccccc2Cl)S/C1=C/c1ccc(Cl)cc1",4.74
"CHEMBL4090889","COc1cccc2c(-c3ccnc(N)n3)c[nH]c12",4.8
"CHEMBL3093040","O=c1cc(-c2ccncc2)nc(Cc2ccccc2)[nH]1",5.89
"CHEMBL3899197","COc1ccnc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)c1C(F)(F)F",5.68
"CHEMBL326705","Nc1nonc1-n1nnc(-c2n[nH]c(-c3ccncc3)n2)c1CN1CCCCC1",6.55
"CHEMBL4077376","C[C@@H]1CN(c2ccccc2F)CCN1c1nc(-c2ccncn2)cc(=O)n1C",9.7
"CHEMBL4065818","COc1ccccc1N1CCN(c2nc(-c3ccncn3)cc(=O)n2C)[C@H](C)C1",9.1
"CHEMBL3673434","COc1cc(F)ccc1-c1ccnc(NC(=O)[C@H]2CCC[C@@H](NC(C)=O)C2)c1",6.04
"CHEMBL4449570","C[S+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CCC3)c2)[nH]1",6.37
"CHEMBL4520113","COc1cc(CCC(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)cc(OC)c1OC",6.44
"CHEMBL454662","COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)cc2)cc1",6.28
"CHEMBL4796925","C[C@H](CO)n1cnnc1-c1cccc(NC(=O)Nc2cc3ccccn3n2)n1",6.55
"CHEMBL4741761","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccc(F)cc1",5.57
"CHEMBL4781117","O=C(NCCCNc1c2c(nc3ccccc13)CCCC2)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CC1",6.99
"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
"CHEMBL4645337","CC(C)n1cc(C2=C(c3cccc(NC(=O)CF)c3)C(=O)NC2=O)c2cccnc21",7.77
"CHEMBL4864059","O=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1",6.64
"CHEMBL2006765","CCCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1",5.03
"CHEMBL4076026","CCCCCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.72
"CHEMBL4079572","Nc1nccc(-c2c[nH]c3cnccc23)n1",4.91
"CHEMBL4204286","O=C1NC(=O)N(c2ccccc2)/C1=C/Nc1ccc(C(=O)O)cc1",5.46
"CHEMBL140061","O=C(CBr)c1ccc(Cl)cc1",6
"CHEMBL255915","Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c1",5.97
"CHEMBL348505","O=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(C(=O)O)c1",6.54
"CHEMBL4875188","COc1ccccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O",7.44
"CHEMBL412142","Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1",8.15
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.7
"CHEMBL4785551","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2cccc(Br)c2)CC1",7.31
"CHEMBL3410089","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(N)=O",7.76
"CHEMBL4203444","O=C1N/C(=N\c2ccc(O)cc2)S/C1=C1\C(=O)Nc2ccc(Br)cc21",5.84
"CHEMBL4855730","Nc1ncc(-c2ccc(NS(=O)(=O)C3CC3)cc2F)cc1-c1ccc2c(c1)CCNC2=O",4.04
"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
"CHEMBL3895998","Nc1ncc(-c2ccccc2F)nc1C(=O)Nc1cnccc1N1CCC(N)CC1",10
"CHEMBL4793155","COc1ccccc1-c1ccnc(N[C@H]2CO[C@@H]3[C@@H](NC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@H]23)n1",4.57
"CHEMBL4785368","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccc(F)c(Cl)c1",4.72
"CHEMBL4791654","CC(C)(C)c1ccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)cc1",6.25
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.7
"CHEMBL1231352","CN(C)c1nc2ccc1CCCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2",8.52
"CHEMBL4746644","CC(C)(C)c1ccnc(N[C@H]2CO[C@@H]3[C@@H](NC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@H]23)n1",4.85
"CHEMBL4791089","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccc(Cl)cc2)CC1",7.35
"CHEMBL3828350","Cc1nc2ccccc2n1Cc1nnc(Nc2ccc(Br)cc2)s1",6.76
"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