"Molecule ChEMBL ID","Smiles","pIC50"
"CHEMBL444169","COc1ccc(-c2c[nH]c3c2-n2cccc2/C3=N/O)cc1O",5.26
"CHEMBL1957101","COc1cnc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl",5
"CHEMBL1957085","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1",5.7
"CHEMBL360878","CCCCCC(=O)Nc1ncnc2oc(-c3ccc(OC)cc3)cc12",6.36
"CHEMBL1210476","CCCCC(=O)Nc1ncnc2[nH]c(-c3cccc(C#N)c3)nc12",5.91
"CHEMBL1086175","CCCC(=O)Nc1n[nH]c2cc(-c3ccccc3Cl)ccc12",5.87
"CHEMBL1092802","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3cccnc3)cc12",6.83
"CHEMBL109834","CN(C)CCCn1cc(C2=C(c3ccccc3Cl)C(=O)NC2=O)c2cccnc21",7.82
"CHEMBL66292","COc1cccc(-n2ncc3c(N/N=C/c4ccc(S(C)(=O)=O)cc4)ncnc32)c1",8.6
"CHEMBL132223","O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCn1cc2c2cccnc21",6.21
"CHEMBL26101","CCn1sc(=O)n(CC)c1=S",4.7
"CHEMBL25829","CCn1sc(=O)n(CC)c1=O",4.6
"CHEMBL1164526","CN1CCN(c2ccc(NC(=O)c3ccc4c(c3)/C(=C3/Nc5ccccc5C3=O)C(=O)N4)cc2)CC1",7
"CHEMBL316512","O=C1Cc2c([nH]c3cc(Cl)cc(Cl)c23)-c2ccccc2N1",5.3
"CHEMBL572922","O=C1Cc2c([nH]c3ccc(C(=O)O)cc23)-c2ccccc2N1",4.52
"CHEMBL594755","Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2ccccc2)cc1-c1cnc2[nH]nc(C)c2n1",6.55
"CHEMBL1085918","CCCC(=O)Nc1n[nH]c2cc(-c3cccnc3)ccc12",4.96
"CHEMBL1088618","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3Cl)ccc12",7.26
"CHEMBL513330","Clc1ccc(CNc2nccc(-c3cnn4ncccc34)n2)cc1",5
"CHEMBL495545","CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2)CC1",6.7
"CHEMBL255905","OC12CC3CC(C1)CC(Nc1nc(N[C@H]4CC[C@H](O)CC4)ncc1C(F)(F)F)(C3)C2",7.39
"CHEMBL549804","CCCCNc1nccc(-c2cc(C(=O)NCCCc3cccnc3)c(=O)[nH]n2)n1",7.44
"CHEMBL254350","O=C(O)COc1ccc(Nc2ncc3nnn(C45CC6CC(CC(O)(C6)C4)C5)c3n2)cc1",6.77
"CHEMBL584976","C[S+]([O-])c1ccc(-c2coc3ccc(-c4nnc(N)o4)cc23)cc1",7.89
"CHEMBL595061","CCOC(=O)c1sc(SC(C)=O)cc1O",4.6
"CHEMBL272629","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cnccn1",8.3
"CHEMBL183038","O=C(Nc1ncnc2oc(-c3ccccc3)cc12)C1CCCC1",7.7
"CHEMBL3093054","Cn1c(NCC(=O)c2cccc(F)c2)nc(-c2ccncc2)cc1=O",7.6
"CHEMBL69710","[Cl-].[Li+]",5.18
"CHEMBL2334797","O=C1CC(c2ccc(Cl)cc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]",4.15
"CHEMBL299756","N#Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",8
"CHEMBL3765061","O=C(/C=C(O)/C=C/c1ccc(OCc2ccccc2)cc1)/C=C/c1ccc(O)cc1",5.7
"CHEMBL316485","CN1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2ccccc21",5.68
"CHEMBL3298823","O=C(CC1CNC(=O)c2cc(-c3cn[nH]c3)cn21)NCc1cccc(F)c1",6.41
"CHEMBL140","COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O",4.75
"CHEMBL1834117","Nc1c(F)c(NCCCn2ccnc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",7.35
"CHEMBL25820","Cn1sc(=O)n(-c2ccc(F)cc2)c1=O",5.4
"CHEMBL2386274","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(CCOC(C)(C)C)c21",6.83
"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
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",6.7
"CHEMBL4204026","O=C(COc1ccccc1)Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1",4.91
"CHEMBL3969996","O=C1N/C(=N/c2ccccc2)S/C1=C\c1ccc(F)cc1",7.4
"CHEMBL572779","CC(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",7
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.73
"CHEMBL440411","O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=C1/Nc2ccccc2/C1=N\O",7.1
"CHEMBL2071612","CC(C)(C)c1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1",4.35
"CHEMBL398622","Fc1ccccc1-c1cc(NCOc2cccnc2)n2ncc(Br)c2n1",6.89
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL471833","COc1ccc(-c2coc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc23)cc1",8.46
"CHEMBL342402","O=C(CCl)c1cc(Cl)c(Cl)s1",5.6
"CHEMBL470566","Clc1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1",7.03
"CHEMBL471832","COc1ccc(-c2coc3ccc(-c4nnc(SCc5cccc(C(F)(F)F)c5)o4)cc23)cc1",8.08
"CHEMBL574591","Cc1ccc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)o1",7.46
"CHEMBL401303","Clc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1",7.27
"CHEMBL2064518","N#Cc1cccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)c1",7.07
"CHEMBL2064519","N#Cc1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1",6.78
"CHEMBL368248","O=C1NC(=O)C(c2cn3c4c(cccc24)CNCC3)=C1c1coc2ccccc12",8.38
"CHEMBL399139","O=C(NCCc1ccccc1)c1ccc(O)c2[nH]c(-c3ccccc3)nc12",6.24
"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
"CHEMBL3735291","COC(=O)c1ccoc1CN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",6.09
"CHEMBL359486","CN(C)CCCn1nc(C2=C(c3cn(-c4cnc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21",5.41
"CHEMBL1682840","Cn1c(N2CCOCC2)cc(-c2ccncn2)cc1=O",6.63
"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
"CHEMBL3763318","COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(C)cc2)ccc1O",5.68
"CHEMBL143273","O=C(CCl)c1c(Br)sc(Cl)c1Cl",5.7
"CHEMBL2163999","N[C@H]1CC[C@H](Nc2cc(Nc3ccc(F)c(Cl)c3)n3nccc3n2)CC1",4.64
"CHEMBL357136","O=C(CCl)c1scc(Br)c1Br",6.3
"CHEMBL3410100","O=C(Nc1cc(-c2ccc3ccncc3c2)ccn1)C1CC1",7.13
"CHEMBL1164353","CC(C)CN(C)C(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1",5.17
"CHEMBL495039","COc1cc(NCCCN)c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1",7.46
"CHEMBL3735579","COC(=O)c1csc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)n1",6.89
"CHEMBL188257","COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1",5.3
"CHEMBL4284111","CS(=O)(=O)c1cccc(N2C(=O)CC(c3ccc(C(=O)NCc4cccc(Cl)c4)cc3)Sc3ccccc32)c1",4.75
"CHEMBL428596","O=C(O)c1ccc(Nc2ncc(C3C=NN=N3)c(Nc3ccccc3)n2)cc1",5.93
"CHEMBL1802358","O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)OCO2",6.42
"CHEMBL332678","CC(=O)OCn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",7.12
"CHEMBL3735061","O=C(NCC1CCN(CCc2ccccc2)CC1)c1n[nH]c2ccc(-c3cccnc3)cc12",7.41
"CHEMBL362030","COc1ccc(-c2cc3c(NC(=O)C4CC4)ncnc3o2)cc1",6.5
"CHEMBL3091536","Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncn2)cc1=O",7.92
"CHEMBL260663","O=C(Nc1n[nH]c2nc(-c3ccccc3O)ccc12)C1CC1",7.44
"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
"CHEMBL1352577","N#Cc1ccc(CSc2nnc(-c3ccncc3)o2)cc1",5
"CHEMBL257575","O=C(O)c1ccc(Nc2ncc3nnn(C45CC6CC(CC(O)(C6)C4)C5)c3n2)cc1",7.29
"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
"CHEMBL2391117","Fc1cc(F)cc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1",6.71
"CHEMBL2391101","CC(=O)Nc1cc(-c2nnc(SCc3cccc(C#N)c3)o2)ccn1",7.72
"CHEMBL111895","CCN(CC)Cc1c(C(=O)NN)nnn1-c1nonc1N",4.77
"CHEMBL2024364","Br.c1ccc(-c2n/c(=N\C3CCCCC3)sn2-c2ccccc2)cc1",5.68
"CHEMBL2064628","CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)C(C)(C)C)n[nH]c2C1(C)C)c1ccccc1",6.64
"CHEMBL345800","COc1ccccc1C1=C(Nc2cc(Cl)c(O)c(Cl)c2)C(=O)NC1=O",7.09
"CHEMBL77217","CC(C)c1c(-c2ccc(Cl)cc2)[nH]c2nccnc12",6.12
"CHEMBL334084","COc1ccc2c(c1)NC(=O)Cc1c-2[nH]c2ccc(C(F)(F)F)cc12",6.62
"CHEMBL4877117","Cn1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOCC4)nc32)cn1",6.09
"CHEMBL523747","COc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1",4.6
"CHEMBL495696","N#Cc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1",8
"CHEMBL3763264","O=C(/C=C(O)/C=C/c1ccc(OCc2cccc(F)c2)cc1)/C=C/c1ccc(OCc2cccc(F)c2)cc1",4.77
"CHEMBL590109","NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21",5.89
"CHEMBL256559","Cc1ccc(C)c(N2CCN(CCCNC(=O)c3nc(-c4cncnc4)no3)CC2)c1",5.47
"CHEMBL407002","CCCC(=O)Nc1n[nH]c2ncc(-c3cccnc3)cc12",7.96
"CHEMBL1086640","CCCC(=O)Nc1n[nH]c2cc(C(F)(F)F)ccc12",6.71
"CHEMBL361708","NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1",8
"CHEMBL1083208","CCCC(=O)Nc1n[nH]c2cc(-c3ccsc3)ccc12",6.03
"CHEMBL4103742","Cl.Cn1c(N2CCNC(c3ccccc3)C2)nc(-c2ccncc2)cc1=O",7.75
"CHEMBL4457174","Cc1nc(-c2ccc(F)c(C)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.93
"CHEMBL4519366","Cc1ccc(-c2ccc(/C=C3/SC(=N)NC3=O)o2)cc1Cl",5.84
"CHEMBL359808","CN(C)CCCn1nc(C2=C(c3cn(-c4cncc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21",5.89
"CHEMBL95827","COc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",5.66
"CHEMBL523735","NC(=O)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1",7.7
"CHEMBL258081","Nc1ncnc2oc(-c3cccnc3)c(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)c12",7.52
"CHEMBL53745","Cn1cc(C2=C(c3cccs3)C(=O)NC2=O)c2ccccc21",7.66
"CHEMBL1080901","Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]",9.25
"CHEMBL3647953","Cc1nc(C)n2nc(-c3ccccc3)nc(NCCNc3ccc(C#N)cn3)c12",6.51
"CHEMBL404565","O=C(O)CCc1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1",7.62
"CHEMBL4285581","COc1ccc2nc3c(c(NCCNC(=O)c4sc(-c5ccnc(NC(=O)C6CC6)c5)nc4OC)c2c1)CCCC3",7.08
"CHEMBL3437678","CN1C(=N)NC(=O)/C1=C\c1ccc(-c2ccc(F)cc2)o1",5.72
"CHEMBL1830063","O=C1Nc2ccccc2/C1=C1/Nc2cc(Br)ccc2C1=O",8.4
"CHEMBL362155","FC(F)(F)c1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)c1",7.3
"CHEMBL2386093","O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCC(N4CCCCC4)CC2)CC3)=C1c1coc2ccccc12",9.28
"CHEMBL2409175","CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C",5.58
"CHEMBL250714","O=C(NCc1ccccc1)c1ccc(O)c2[nH]c(-c3ccccc3)nc12",6.06
"CHEMBL2334795","O=C1CC(Cc2ccccc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]",4.64
"CHEMBL2334786","O=C1CC(c2ccccc2)Sc2ccccc2N1Cc1ccccc1",4.37
"CHEMBL324268","COc1ccccc1C1=C(c2cn(CCCN)c3ncccc23)C(=O)NC1=O",7.43
"CHEMBL427909","O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)c(-c3ccccc3)cc12)C1CC1",7.62
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",7.64
"CHEMBL491647","COCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c12",9.64
"CHEMBL4545000","c1ccc(-c2noc(CSc3nnc(-c4ccncc4)o3)n2)cc1",6.28
"CHEMBL407003","CCCC(=O)Nc1n[nH]c2ncc(-c3ccccc3Cl)cc12",7.57
"CHEMBL263907","CCCC(=O)Nc1n[nH]c2ncc(-c3cccc(F)c3)cc12",7.7
"CHEMBL405384","NC(c1ccc(Cl)cc1)C1CCN(c2ncnc3[nH]ccc23)CC1",6.23
"CHEMBL1084692","Cc1ccc(-c2ccc3c(NC(=O)CCC(=O)O)n[nH]c3c2)cc1",4.77
"CHEMBL4457096","O=C(Nc1cc(-c2[nH]cnc2-c2ccc(F)cc2)ccn1)C1CC1",7.19
"CHEMBL4476724","O=C(Nc1cc(-c2[nH]c(Cc3ccccc3)nc2-c2ccc(F)cc2)ccn1)C1CC1",7.23
"CHEMBL2022419","Cl.c1ccc(-n2s/c(=N/Cc3cccnc3)nc2-c2cccc3ccccc23)cc1",6.05
"CHEMBL2203563","COc1cnc(COc2ccc(F)c(F)c2)cc1-c1cc2c([nH]1)CCNC2=O",4.97
"CHEMBL143419","Cc1c(C(=O)CCl)csc1C(=O)CCl",5.3
"CHEMBL1630483","COc1ccc(Nc2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc1",7.28
"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
"CHEMBL3410093","COc1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1C(N)=O",7.52
"CHEMBL3410088","Cc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(N)=O",7.43
"CHEMBL183077","COc1ccc(-c2cc3c(NC(=O)C(C)C)ncnc3o2)cc1",6.89
"CHEMBL304172","COc1cccc(-n2ncc3c(N/N=C/c4ccc(NC(C)=O)cc4)ncnc32)c1",7.9
"CHEMBL2312654","Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1",5.11
"CHEMBL1210310","O=C(Nc1ncnc2[nH]c(-c3cccc(Cl)c3)nc12)C1CC1",6.44
"CHEMBL52551","SC1=Nc2ccccc2-c2[nH]c3ccc(Br)cc3c2C1",5.7
"CHEMBL1088149","COc1ccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c(OC)c1",8.62
"CHEMBL427726","Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)cc1C",4.8
"CHEMBL2022420","CCCCC/N=c1\nc(-c2ccc(OC)cc2)n(-c2ccccc2)s1.Cl",5.96
"CHEMBL3110134","O=C1NC(=O)c2c1c1cnn(-c3ccccc3)c1n1cccc21",5.77
"CHEMBL4165510","O=CN1Cc2cc(F)cc3c(C4=C(c5cnc6ccccn56)C(=O)NC4=O)cn(c23)CC1N1CCCCC1",8.96
"CHEMBL97844","CCN1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2ccccc21",4.62
"CHEMBL4077867","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1Cc1ccccc1.Cl",6.66
"CHEMBL4781092","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccccc1OC(F)(F)F",5.92
"CHEMBL4797249","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccc(Cl)s1",5.53
"CHEMBL1095040","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12",7.1
"CHEMBL2386098","NCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21",6.94
"CHEMBL2048658","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccccc4)nc23)cc1",7.85
"CHEMBL2048676","CCN(CC)c1ccc(-c2nc3c(C(=O)Nc4cnccc4C)ccnc3[nH]2)cc1",8.52
"CHEMBL156524","O=C1NC(=O)C(N2CCc3ccccc32)=C1c1ccc(Cl)cc1",5.85
"CHEMBL333066","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cc(I)ccc2N1",5.38
"CHEMBL178268","CC(C)COc1cc(Nc2ccc(S(C)(=O)=O)cc2)n2ncc(C(C)C)c2n1",4.92
"CHEMBL325403","COc1ccc2c(c1)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2",7.66
"CHEMBL26241","CCn1sc(=O)n(Cc2ccccc2)c1=O",5.16
"CHEMBL1081198","O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cccc(C(F)(F)F)c1",4.3
"CHEMBL3719193","C[C@@H]1CN(c2ccccc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",8.85
"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
"CHEMBL1095038","CCCC(=O)Nc1n[nH]c2cc(-c3cc(F)cc(F)c3)ccc12",5.57
"CHEMBL1087243","COc1ccc(OC)c(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c1",7.66
"CHEMBL4103448","CCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Br)ccc2n(CC)c1=O",5.13
"CHEMBL496779","C=Cc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1",5.5
"CHEMBL1957943","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(Cc4ccccc4)nc23)cc1",5.8
"CHEMBL328194","COc1cc2c(cc1OC)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2",7.12
"CHEMBL458857","CCOC(=O)Cn1sc(=O)n(-c2ccc(C(=O)OCC)cc2)c1=O",6
"CHEMBL4522289","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccco1",7.11
"CHEMBL67799","COc1cccc(-n2ncc3c(N/N=C/c4ccc(F)c(F)c4)ncnc32)c1",7.8
"CHEMBL306692","FC(F)(F)Oc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",6.5
"CHEMBL4550702","Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1",7.08
"CHEMBL549953","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4Cl)nc23)cc1",8.7
"CHEMBL366668","CN(C)CCCn1nc(C2=C(c3cn(-c4ccccc4)c4ccccc34)C(=O)NC2=O)c2ccccc21",6.57
"CHEMBL40004","Clc1ccccc1CSc1nnc(-c2ccncc2)o1",4.92
"CHEMBL1957947","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(Cl)cc4)nc23)cc1",8.15
"CHEMBL185922","O=C(Nc1ncnc2oc(-c3ccc(F)cc3)cc12)C1CCCC1",6.66
"CHEMBL505673","COc1cccc2c(C3=C(c4cn(C)c5ccc(Br)cc45)C(=O)NC3=O)coc12",8.12
"CHEMBL549286","Cn1cc(C2=C(c3cn(CCN4CCOCC4)c4ccccc34)C(=O)NC2=O)c2ncccc21",6.05
"CHEMBL3648680","Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)[C@H](F)CC1",4.64
"CHEMBL3734776","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCCN4C[C@H](C)O[C@H](C)C4)CC3)c2c1",5.68
"CHEMBL182904","O=C(Nc1ncnc2oc(-c3ccc(Cl)cc3)cc12)C1CC1",6
"CHEMBL4072455","Cn1c(N2CCNC(c3ccc(Cl)c(Cl)c3)C2)nc(-c2ccncn2)cc1=O",8.64
"CHEMBL403405","COc1cccc(Nc2nccc(C3=C(c4ccccc4)NN4C=CC=CC34)n2)c1",7.52
"CHEMBL102953","O=C(CBr)c1ccccc1",5.3
"CHEMBL4790926","CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc6ccccc6[nH]5)cc4)oc23)CC1",6.93
"CHEMBL99803","O=C1Cc2c(n(CCO)c3ccc(Br)cc23)-c2ccccc2N1",6.52
"CHEMBL329063","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cc(O)c(O)cc2N1",6.92
"CHEMBL26616","CCn1c(=S)n(C)s/c1=N\c1cccnc1",5
"CHEMBL430574","O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1",6.21
"CHEMBL111298","COc1ccccc1C1=C(c2cn(CCCO)c3ncccc23)C(=O)NC1=O",8.4
"CHEMBL3940448","O=C1N/C(=N/Cc2ccccc2)S/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1",7.62
"CHEMBL261441","O=C(CCCN1CCCC1)Nc1n[nH]c2nnc(-c3ccccc3)cc12",7.96
"CHEMBL160585","COc1ccccc1C1=C(N2CCc3ccccc32)C(=O)NC1=O",6.73
"CHEMBL434484","CSc1ccc(NC2=C(c3ccccc3)C(=O)NC2=O)cc1",6.39
"CHEMBL1084693","N#Cc1ccc(-c2ccc3c(NC(=O)CCC(=O)O)n[nH]c3c2)cc1",4.69
"CHEMBL1630486","COc1ccc(Nc2nnc(-c3ccc(S(C)(=O)=O)cc3)o2)cc1",6.5
"CHEMBL1077213","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(CC)cc3)cc12",7.92
"CHEMBL1082236","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)c(O)c3)ccc12",7.57
"CHEMBL3735291","COC(=O)c1ccoc1CN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",6.64
"CHEMBL3735500","COC(=O)c1coc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)n1",6.68
"CHEMBL1091082","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(F)cc3)cc12",6.89
"CHEMBL1824333","COc1ccc(CNC(=O)Nc2nc3ccc(C#N)cc3s2)cc1",6.96
"CHEMBL24073","O=c1sn(-c2ccccc2)c(=S)n1-c1ccccc1",5.1
"CHEMBL1834110","Nc1c(F)c(NC2CCCCC2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",6.22
"CHEMBL3661032","Cc1cc(-c2ccccc2Cl)nc(Nc2n[nH]c3ncc(F)cc23)c1C",6.52
"CHEMBL1957957","Cc1cn(CCCNC(=O)c2ccc(O)c3[nH]c(-c4cccs4)nc23)cn1",7.3
"CHEMBL458636","CCOC(=O)Cn1sc(=O)n(-c2cccc(C(=O)OCC)c2)c1=O",6.33
"CHEMBL1738952","O=c1[nH]cc(Br)c2sc(-c3ccncc3)cc12",6.8
"CHEMBL578427","Cc1ccc(-c2ccc3ncn(-c4ccc([S+](C)[O-])cc4)c3c2)o1",6.7
"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
"CHEMBL3652548","Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc([C@H]2CCCC[C@@H]2C)n1",6.52
"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
"CHEMBL256366","O=[N+]([O-])c1cnc(Nc2ccccc2)nc1Nc1ccccc1",5.55
"CHEMBL485745","Fc1ccc(-c2nn3ccccc3c2-c2ccncc2)cc1",5.66
"CHEMBL402541","O=C(O)COc1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1",7.89
"CHEMBL1630434","Oc1ccc(Nc2ncnc3[nH]cnc23)cc1CN(CCCl)CCCl",7.97
"CHEMBL380331","NS(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1",6.11
"CHEMBL1940990","C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(C#N)cn1c23",9.22
"CHEMBL41016","CCN(CC)c1ccc(/C=C2\NC(=O)NC2=O)cc1",5.38
"CHEMBL593629","O=C(CBr)c1ccc(Br)s1",6
"CHEMBL233970","N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)c(C(F)(F)F)c3)o2)S1",8.7
"CHEMBL233553","CNS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=N)NC3=O)o2)cc1",7.1
"CHEMBL181856","COc1ccc(-c2cc3c(NC(=O)N4CCCC4)ncnc3o2)cc1",5.71
"CHEMBL4536012","CCc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.46
"CHEMBL557354","O=C(NCc1ccc(F)cc1F)c1cc(-c2ccncc2)n[nH]c1=O",7.19
"CHEMBL248219","CNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12",6.61
"CHEMBL251601","Brc1cnn2c(NCc3cccnc3)cc(C3CCCNC3)nc12",6.75
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",7.11
"CHEMBL554082","Nc1nc(Nc2ccccc2)sc1C(=O)C1CC1",5.62
"CHEMBL1809108","Cc1cc(-c2cc3c(=O)[nH]cc(-c4cccc(NS(C)(=O)=O)c4)c3s2)ccn1",5.6
"CHEMBL326705","Nc1nonc1-n1nnc(-c2n[nH]c(-c3ccncc3)n2)c1CN1CCCCC1",6.55
"CHEMBL1630474","CSc1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1",6.07
"CHEMBL77540","Cc1c(-c2ccc(OS(=O)(=O)N(C)C)cc2)[nH]c2nccnc12",6.3
"CHEMBL1170126","c1ccc2c(-c3cnc4cnc(-c5cn[nH]c5)cn34)c[nH]c2c1",5.23
"CHEMBL3827511","Cc1nc2ccccc2n1Cc1nnc(Nc2ccccc2Cl)s1",6.91
"CHEMBL403948","CC(C)n1c(=O)n(-c2ccccc2)c2nc(Nc3ccccc3)ncc21",5.54
"CHEMBL1682847","COc1ccccc1CCN(C)c1cc(-c2ccncn2)cc(=O)n1C",6.88
"CHEMBL251886","COCCn1cc(-c2ccnc(Nc3ccccc3)n2)c2ccccc21",6.5
"CHEMBL2334799","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](CCP(=O)(O)O)C(=O)N1CCC[C@@H]1C(=O)O",4.4
"CHEMBL69526","C(=N/Nc1ncnc2c1cnn2-c1cccc(NCC2CC2)c1)\c1ccncc1",5.7
"CHEMBL1957092","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1F",6
"CHEMBL2386096","O=C1NC(=O)C(c2cn(CCO)c3ccc(F)cc23)=C1c1coc2ccccc12",8.32
"CHEMBL2022422","CCOC(=O)C/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1",5.75
"CHEMBL489833","Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(Br)ccc21",9.29
"CHEMBL3735459","O=C(O)CN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(Cl)c4Cl)cc23)CC1",7.4
"CHEMBL1957959","O=C(NCCCn1cnc(Cl)c1Cl)c1ccc(O)c2[nH]c(-c3cccs3)nc12",8.1
"CHEMBL342402","O=C(CCl)c1cc(Cl)c(Cl)s1",5.6
"CHEMBL368895","CN(C)CCCn1nc(C2=C(c3cn(-c4ccc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21",5.72
"CHEMBL497398","Oc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1",4.6
"CHEMBL268202","C1=C(c2nccc3c2[nH]c2ccccc23)C2CCN3CCCC/C=C\C/C=C/1[C@@H]1N4CCCC/C=C\[C@H]4C[C@]21C3",5.27
"CHEMBL100312","CC(C)(C)OC(=O)n1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",5.64
"CHEMBL197077","NC1=NONC1N1N=NC(C(=O)N/N=C/c2ccncc2)C1CN1CCCCC1",7
"CHEMBL362814","CN(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",7.92
"CHEMBL306865","COc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",8.2
"CHEMBL1957094","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)c(C)c1",5.5
"CHEMBL4460515","Cc1nc(-c2ccco2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7
"CHEMBL4446123","CCOC(=O)c1ncc(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.13
"CHEMBL4526183","NC(=O)c1nc(C2CCCCC2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",8.52
"CHEMBL464381","CC1=C(O)[C@@H](C/C(C)=C/CCC(C)/C=C/C=C(\C)CCCc2ccoc2)OC1=O",5.59
"CHEMBL1096634","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H](N)c3ccccc3)cc21",5.96
"CHEMBL351356","O=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(Cl)c1",6.52
"CHEMBL101804","O=C(Nc1n[nH]c2nc(-c3ccco3)ccc12)C1CC1",6.85
"CHEMBL259838","O=C(Nc1n[nH]c2nc(-c3ccc(O)c(Cl)c3)ccc12)C1CC1",8.15
"CHEMBL259744","CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3ccccc3)cc12",7.66
"CHEMBL178851","O=C1NC(=O)C(c2cnc3cnccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2",8.06
"CHEMBL40439","c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",5.88
"CHEMBL1084682","CCCC(=O)Nc1n[nH]c2cc(-c3cc(Cl)cc(Cl)c3)ccc12",5.27
"CHEMBL351334","CN(C1=C(c2ccccc2)C(=O)NC1=O)c1ccccc1",5.58
"CHEMBL345348","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(O)c(Cl)c1",7.23
"CHEMBL155680","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(O)cc1",6.91
"CHEMBL1093745","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccccc3)cc12",7.26
"CHEMBL3735445","CCc1ccc2[nH]nc(C(=O)NCC3CCN(CC(=O)O)CC3)c2c1",6.27
"CHEMBL402324","Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1",5.7
"CHEMBL489435","C#CCOc1ccc2c(C3=C(c4cn(C)c5ccc(Br)cc45)C(=O)NC3=O)coc2c1",7.6
"CHEMBL1630487","COc1ccc(Nc2nnc(-c3ccc(C#N)cc3)o2)cc1",7.75
"CHEMBL4455512","N=C1NC(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1",6.96
"CHEMBL120497","O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC(S)=Nc1ccccc1-3",6.22
"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
"CHEMBL1669586","O=C1OCC(Cc2ccc(O)c(O)c2)=C1c1ccc(O)cc1",6.17
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL3125370","O=C1Nc2cc(Br)ccc2/C1=c1/[nH]c2ccccc2/c1=C\O",8.3
"CHEMBL296271","Nc1nccc(-c2c[nH]c3cc(Br)c(Br)cc23)n1",5.7
"CHEMBL450340","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccccn1",6.32
"CHEMBL186290","Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1=O)cn3CCN(C(=O)N1CCCCC1)C2",7.39
"CHEMBL3091531","Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncc2F)cc1=O",8.13
"CHEMBL3736458","CCCC(=O)NCCCN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",6.12
"CHEMBL1801625","O=C(c1ccc(I)cc1)C(Br)Br",5.7
"CHEMBL326971","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccccc1Cl",8
"CHEMBL3957649","Nc1ncc(-c2ccccc2F)nc1C(=O)Nc1cnccc1N1CCNCC1",9.7
"CHEMBL4293500","O=C(NCc1cccc(F)c1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.72
"CHEMBL3099835","CC(C)n1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",6.42
"CHEMBL3401118","C[C@@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C",8.15
"CHEMBL4447545","COc1ccc(CNC(=O)Nc2nc3ccc(C#N)cc3[nH]2)cc1",7.07
"CHEMBL4443876","O=C(CCNC(=S)Nc1ccc2c(c1)C(=O)NC2=O)NO",4.7
"CHEMBL102953","O=C(CBr)c1ccccc1",5.3
"CHEMBL1630451","COc1ccc(-c2cc(-c3ccc(F)cc3)[nH]c(=O)c2O)cc1",6.49
"CHEMBL1630490","O=[N+]([O-])c1ccc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1",6.15
"CHEMBL3670690","O=C(NCc1ccccc1)Nc1ccc2c(c1)OCO2",7.42
"CHEMBL400239","Fc1ccccc1-c1cc(Nc2ccccc2)n2ncc(Br)c2n1",4.88
"CHEMBL2048664","O=C(NCCc1ccc(F)nc1)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12",7.77
"CHEMBL3093031","Cn1c(NCC(=O)c2ccc(F)cc2)nc(-c2ccncc2)cc1=O",7.28
"CHEMBL4552628","Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12",6.82
"CHEMBL4514599","COC(=O)Nc1ccc2c(c1)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)N2",6.46
"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
"CHEMBL4569508","O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1",6.66
"CHEMBL576165","Cc1ccc(-c2ccc3occ(-c4ccc(C(N)=O)cc4)c3c2)o1",7.16
"CHEMBL573007","Cc1ccc(-c2ccc3occ(-c4ccc(F)cc4)c3c2)o1",6.96
"CHEMBL2312649","CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1",4.52
"CHEMBL412142","Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1",7.52
"CHEMBL1957227","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C(F)(F)F)c2)cc1Cl",5.3
"CHEMBL4472601","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccccn1",6.78
"CHEMBL77697","N#Cc1ccc(-c2cc3[nH]ccnc-3n2)cc1",5.32
"CHEMBL343821","O=C(CCl)c1cscc1Cl",4.6
"CHEMBL272629","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cnccn1",7.6
"CHEMBL1210406","O=C(Nc1ncnc2[nH]c(-c3ccc4ccccc4c3)nc12)C1CC1",6.77
"CHEMBL3093036","CCCCc1nc(-c2ccncc2)cc(=O)[nH]1",5.89
"CHEMBL2024371","Br.COc1ccc(-c2n/c(=N\CCO)sn2-c2ccccc2)cc1",5.92
"CHEMBL1288549","O=C1NC(=O)/C(=C/c2cccc3c2OCO3)N1",6.86
"CHEMBL3734911","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCC4CCCC(C)C4)CC3)c2c1",6.51
"CHEMBL4862811","O=C(NC1CCN(Cc2ccccc2)CC1)c1cncc(NC(=O)c2ccnc3[nH]ccc23)c1",5.17
"CHEMBL343821","O=C(CCl)c1cscc1Cl",4.6
"CHEMBL24753","Cc1ccc(-n2c(=O)sn(C)c2=O)cc1",5.3
"CHEMBL419054","N#C/C=C/c1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2",6.4
"CHEMBL1834124","COc1c(NCCNc2cccc3ccccc23)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12",4.58
"CHEMBL4569903","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccc2c(c1)CCO2",6.99
"CHEMBL105712","O=C(CCl)c1ccccc1",4.3
"CHEMBL4574237","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CCCC3)c2)[nH]1",6.87
"CHEMBL3983434","COc1cc(C2=C(c3cn(CCN)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",6.71
"CHEMBL3647957","N#Cc1ccc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cn3nc(CNC4CC4)cc23)nc1",7.1
"CHEMBL1910509","O=C1NC(=O)/C(=C/c2c[nH]c3ccccc23)S1",5.31
"CHEMBL318208","Cn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",6.4
"CHEMBL575138","COc1ccc2c(c1)-c1[nH]c3ccc(Br)cc3c1CC(=O)N2",7.82
"CHEMBL1834330","Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CO2",7.92
"CHEMBL4289419","N#Cc1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.35
"CHEMBL37342","O=C(Cc1ccc(CSc2nnc(-c3ccncc3)o2)cc1)NCCc1ccccc1F",5.92
"CHEMBL225519","O=C1NCCc2[nH]c(-c3ccncc3)cc21",6.66
"CHEMBL3410104","COc1cc(-c2ccnc(NC(=O)C3CC3)c2)cnc1C(N)=O",8.15
"CHEMBL1801631","Nc1ncnc2c1ncn2C(=O)CCl",4.87
"CHEMBL257823","O=C(NCCCN1CCN(c2ccccc2F)CC1)c1nc(-c2cncnc2)no1",5.52
"CHEMBL183171","O=C(Nc1ncnc2oc(-c3ccc(Cl)cc3)cc12)C1CCCC1",6.26
"CHEMBL65987","COc1cccc(-n2ncc3c(N/N=C/c4ccc(C(=O)NCCS(C)(=O)=O)cc4)ncnc32)c1",8.1
"CHEMBL249165","CSc1cc(NCc2cccnc2)n2ncc(Br)c2n1",5.93
"CHEMBL3735506","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(F)c4F)cc23)CC1",7.75
"CHEMBL2207946","O=C1CC(c2cccs2)Sc2ccccc2N1Cc1ccccc1",4.32
"CHEMBL4539700","Nc1nccc(-c2ccc(F)cc2)c1/N=C/c1ccnc(NC(=O)C2CC2)c1",5.92
"CHEMBL106072","O=C(CBr)c1ccc([N+](=O)[O-])cc1",5.7
"CHEMBL3828397","CCCCNc1nnc(Cn2c(C)nc3ccccc32)s1",6.24
"CHEMBL1086639","CCCC(=O)Nc1n[nH]c2cc(-c3cccc(O)c3)ccc12",7.03
"CHEMBL2071610","N#Cc1ccc2nc(Nc3ccc(-c4cccnc4F)cc3)[nH]c2c1",4.62
"CHEMBL3410103","NC(=O)c1ccc(-c2ccnc(NC(=O)C3CC3)c2)cn1",7.05
"CHEMBL4174177","O=C(Nc1cc(-c2cccc(O)c2)cc2[nH]ncc12)c1ccccn1",5.8
"CHEMBL1082151","Cn1cc(C2=C(c3cccc(NCCCO)c3)C(=O)NC2=O)c2ccccc21",9
"CHEMBL525194","c1cnn2ncc(-c3ccnc(NC4CC4)n3)c2c1",5.8
"CHEMBL408979","COc1ccccc1-c1ccc2c(NC(=O)C3CC3)n[nH]c2n1",5.8
"CHEMBL3699446","COc1cc(C2=C(c3cn(CCCO)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",5.47
"CHEMBL203569","NS(=O)(=O)c1ccc(Nc2cc(NC3CCCCC3)nc3ncnn23)cc1",6.01
"CHEMBL130774","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCOCCOCCn1cc2c2ccccc21",7.29
"CHEMBL406701","CCC(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12",7.37
"CHEMBL260416","O=C(Nc1n[nH]c2nc(-c3ccc(O)c(Br)c3)ccc12)C1CC1",8.3
"CHEMBL4206546","O=C1NC(=S)S/C1=C\c1cccc(OCCOc2ccccc2)c1",5.26
"CHEMBL394683","O=C1Nc2ccccc2/C1=N/NC(=O)c1ccccc1O",4.74
"CHEMBL4210913","O=C1N/C(=N\c2ccccc2Cl)S/C1=C/C=C/c1ccccc1",5.22
"CHEMBL3099837","C=CCn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",6.02
"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
"CHEMBL2420911","c1nc(N2CCC3(CCCNC3)CC2)c2nc[nH]c2n1",4.26
"CHEMBL4793635","Cc1ccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)cc1",5.34
"CHEMBL3736599","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)O)nc4)CC3)c2c1",6.5
"CHEMBL1957228","COc1ccc(-c2ocnc2C(=O)NCc2ccnnc2)cc1Cl",7.7
"CHEMBL4518273","Cc1nc(-c2ccc3c(c2)OCO3)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.33
"CHEMBL4634672","O=C(CSc1nnc(Cn2c(C(F)(F)F)nc3ccccc32)o1)Nc1ccccc1",6.89
"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
"CHEMBL3963605","Nc1ncc(-c2ccccc2)nc1C(=O)Nc1cnccc1N1CCC(N)CC1",9.7
"CHEMBL3735837","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(O)cc4)CC3)c2c1",6.4
"CHEMBL3735986","O=C(O)c1coc(CN2CCC(CNC(=O)c3n[nH]c4ccc(-c5cccc(F)c5F)cc34)CC2)n1",8.22
"CHEMBL103667","Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1",4.43
"CHEMBL3828407","Cc1nc2ccccc2n1Cc1nnc(Nc2ccccc2)s1",6.8
"CHEMBL3928145","Nc1ncc(-c2nc(N3CCOCC3)ccc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1C[C@@H]2CC[C@H](C1)[C@H]2N",5
"CHEMBL4175809","COc1ccc(/C=C2\SC(=O)NC2=O)c(O)c1",5.15
"CHEMBL4449010","O=C(CCCCCNC(=S)Nc1ccc2c(c1)C(=O)NC2=O)NO",5.57
"CHEMBL4641105","CCc1ccc(-n2cc(CSC3=NC(c4ccccc4)CC(=O)N3C)nn2)cc1",7.03
"CHEMBL4288850","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCNc1c2c(nc3ccccc13)CCCC2",7.47
"CHEMBL1230134","COc1ccc(-n2cnc3ccc(-c4n[nH]c(=S)o4)cc32)cc1",8.64
"CHEMBL495751","CCN(CC)CCNC(=O)c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1",7.7
"CHEMBL287731","CS(=O)(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12",5.45
"CHEMBL490861","Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(C#N)ccc21",7.88
"CHEMBL142826","O=C(CBr)c1ccc(Br)cc1",6.3
"CHEMBL105620","CN1CCOCCOCCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1",8.1
"CHEMBL307311","COc1cccc(-n2ncc3c(N/N=C/c4ccccc4F)ncnc32)c1",6.9
"CHEMBL2203554","COc1cnc(CCc2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O",4.59
"CHEMBL312065","COc1cc(-c2cc3[nH]ccnc-3n2)cc(OC)c1OC",4.07
"CHEMBL4442898","O=C(C/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",5.42
"CHEMBL4643895","CCc1ccc(-n2cc(CSc3nnc(Cn4c(C(F)(F)F)nc5ccccc54)o3)nn2)cc1",6.41
"CHEMBL1254896","Cc1[nH]c2ccccc2c1C1=C(NCCc2ccc(F)cc2)C(=O)N(C)C1=O",7.28
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",6.8
"CHEMBL260243","O=C(Nc1n[nH]c2cc(-c3ccoc3)ccc12)C1CC1",7.46
"CHEMBL182419","O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CCCC1",8.3
"CHEMBL4089331","C[C@@H]1CN(C)CCN1c1nc(-c2ccncc2)cc(=O)n1C",7.1
"CHEMBL3673983","Cc1[nH]nc2c1[C@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2",6.63
"CHEMBL4088266","CCOc1ccccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl",7.7
"CHEMBL143525","CC(=O)c1ccc(C(=O)CCl)s1",4.3
"CHEMBL4172295","O=CN1Cc2cccc3c(C4=C(c5cnc6ccccn56)C(=O)NC4=O)cn(c23)CC1N1CCCCC1",8.7
"CHEMBL4751968","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCCCCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",7.01
"CHEMBL3735154","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccnc(C(=O)O)c4)CC3)c2c1",6.35
"CHEMBL3734924","COc1ncccc1-c1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)O)o4)CC3)c2c1",6.44
"CHEMBL4648050","C=CC(=O)Nc1cccc(C2=C(c3cn(C(C)C)c4ncccc34)C(=O)NC2=O)c1",7.47
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",7.64
"CHEMBL4593348","CCC(CC)CNc1c(C(N)=O)cnc2ccc(C#N)cc12",6.26
"CHEMBL4781112","C[C@H]1C[C@@H](c2ccncc2NC(=O)c2nc(-c3ncccc3F)ccc2N)C[C@@H](O)[C@]1(C)O",6.27
"CHEMBL1801633","O=C(CBr)C1=C(c2c[nH]c3ccccc23)C(=O)NC1=O",7.33
"CHEMBL3735500","COC(=O)c1coc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)n1",5.29
"CHEMBL40439","c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",5.17
"CHEMBL4849828","O=C(NC1CCN(Cc2ccc(F)cc2)CC1)c1cncc(NC(=O)c2ccnc3[nH]ccc23)c1",5.31
"CHEMBL4536515","Cc1c(-c2ccc(/C=C3/SC(=N)NC3=O)o2)ccc([N+](=O)[O-])c1C",6.24
"CHEMBL257993","Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2C)c1",6.15
"CHEMBL1809114","O=c1[nH]cc(-c2ccc3c(c2)OCCO3)c2sc(-c3ccncc3)cc12",8.2
"CHEMBL181031","O=C1NC(=O)C(c2cnc3cccnn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2",9.15
"CHEMBL3735613","CCOC(=O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)o1",6.58
"CHEMBL3949162","Nc1ncc(-c2ccccc2C(F)(F)F)nc1C(=O)Nc1cnccc1N1CCCC(N)C1",7.01
"CHEMBL4097321","CCCCCCCCCCCCNC(=O)C1Sc2ccccc2N(CC)C1=O",4.64
"CHEMBL360340","COc1ccc(-c2cc3c(NC(=O)C4CCCCC4)ncnc3o2)cc1",5.74
"CHEMBL4285999","COC(=O)c1cccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)c1",4.18
"CHEMBL3909349","Nc1ncc(-c2ncnc3c2CCCC3)nc1C(=O)Nc1ncccc1N1CCC(N)CC1",5.82
"CHEMBL3787112","Nc1ncnc2c1c(-c1cccc(O)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1",5.75
"CHEMBL364370","Fc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1F",8
"CHEMBL4556527","N#Cc1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCc4ccncc4)cc23)cc1",7.2
"CHEMBL4854209","O=C(Nc1cncc(C(=O)NC2CCN(Cc3cccc(Cl)c3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1",7.2
"CHEMBL4127797","COc1ccccc1Nc1ncc(F)c(-c2ccc(C(N)=O)c(C(C)C)c2)n1",5.1
"CHEMBL398498","CC(=O)NC1=NC(=O)/C(=C2\CCNC(=O)c3c2cc(Br)n3C(C)=O)N1",6.89
"CHEMBL3735835","O=C(O)CN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccccc4F)cc23)CC1",7.35
"CHEMBL122899","O=c1[nH]c(=O)c2cc[nH]c2[nH]1",6.16
"CHEMBL3735882","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCN4C[C@H](C)O[C@H](C)C4)CC3)c2c1",5.85
"CHEMBL4791065","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCOCCOCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",7.16
"CHEMBL4571262","C#CC(=O)c1ccc2nc(NC(=O)NCc3ccc(OC)cc3)sc2c1",5.38
"CHEMBL4476843","O=C(Nc1cc(-c2[nH]c(-c3ccco3)nc2-c2ccc(F)cc2)ccn1)C1CC1",6.81
"CHEMBL4129219","COc1ccccc1Nc1ncc(F)c(-c2ccc(C(=O)O)c(C(C)C)c2)n1",5.1
"CHEMBL1940908","CC1CC2(CCC2)n2cc(C(=O)O)c(=O)c3c(N)c(F)c(NCCNc4ccccn4)c(c32)O1",6.6
"CHEMBL3652545","Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc(C2CCCCC2)n1",8.22
"CHEMBL4442468","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)c2)[nH]1",6.09
"CHEMBL3647956","N#Cc1sc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cn3nc(C(=O)NCC(=O)O)cc23)nc1N",8.3
"CHEMBL3699443","COc1cc(C2=C(c3cn(CCCOC(=O)C(N)CC(C)C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",6.87
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",7.11
"CHEMBL4475448","Cc1nc(C2CCCCC2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",5.33
"CHEMBL4452444","NC(=O)c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.41
"CHEMBL4103031","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2n(C)c1=O",5.39
"CHEMBL4100141","C[C@H]1CNCCN1c1nc(-c2ccncn2)cc(=O)n1C",7.12
"CHEMBL4070626","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1C(C)=O",5.82
"CHEMBL4532931","COc1ccc(CNC(=O)Nc2nc3ccc(C(=O)CBr)cc3s2)cc1",6.11
"CHEMBL103009","COc1ccc(C(=O)CBr)cc1",6
"CHEMBL4444620","N=C1NC(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)S1",5.92
"CHEMBL3947828","COc1cc(C2=C(c3cn(CCCN4CCN(C)CC4)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",5.49
"CHEMBL3410111","CC(C)Oc1nc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O",9.08
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.19
"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",6.18
"CHEMBL3647951","N#Cc1ccc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cn3nc(C(=O)O)cc23)nc1",7.68
"CHEMBL4868141","Nc1ncc(-c2ccc(NS(=O)(=O)C3CC3)cc2OC2CCCCC2)cc1-c1ccc2c(c1)CCNC2=O",4.05
"CHEMBL2016642","O=C1NC(=O)/C(=C/c2cccnc2)S1",5.06
"CHEMBL3410106","NC(=O)c1cnc(-c2ccnc(NC(=O)C3CC3)c2)cc1OCC(F)(F)F",8.17
"CHEMBL4877175","O=C(Nc1cncc(OCC2CCN(Cc3ccccc3)CC2)c1)c1ccnc2[nH]ccc12",6.08
"CHEMBL4761239","CCNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1",6.94
"CHEMBL4849247","COC(=O)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12",7.15
"CHEMBL4760111","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",7.62
"CHEMBL4868956","O=C(NCC1CCN(Cc2ccc(F)cc2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1",6.61
"CHEMBL4060722","CCCCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.53
"CHEMBL4798419","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1",7.21
"CHEMBL3736086","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4nc(C(=O)O)co4)CC3)c2c1",6.51
"CHEMBL4291453","CCOC(=O)c1cccc(NC(=O)Nc2nc3c(s2)CC(NC(=O)Nc2cccc(C(=O)OCC)c2)CC3)c1",5.6
"CHEMBL4069163","Fc1ccc(Cn2cc(-c3ccncc3)c3ccncc32)cc1",6
"CHEMBL4205360","O=C1C(c2cccc3ccccc23)Oc2cc(F)ccc2N1Cc1ccc(F)cc1",4.67
"CHEMBL4164291","CN(C)c1cccc(/C=C2\SC(=O)NC2=O)c1",5.07
"CHEMBL3982723","CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)CC1",5.51
"CHEMBL1336","CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1",5.08
"CHEMBL157141","O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1ccc(O)c(Cl)c1",6.82
"CHEMBL348505","O=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(C(=O)O)c1",6.54
"CHEMBL156684","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1ccc(O)c(Cl)c1",6.76
"CHEMBL4777194","CC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)cc1",5.99
"CHEMBL4785551","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2cccc(Br)c2)CC1",7.31
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",7.27
"CHEMBL4787336","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCC#Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O",7.56
"CHEMBL3410110","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O",8.23
"CHEMBL4213595","O=C1Nc2cc3c(c(Cc4ccccc4)c2OC1c1ccccc1)OCO3",4.3
"CHEMBL4754192","O=C(NCCCNc1c2c(nc3ccccc13)CCCC2)c1sc(-c2ccnc(NC(=O)C3CCC3)c2)nc1OCC1CC1",7.09
"CHEMBL4796602","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCc1cn(CCNc2c3c(nc4ccccc24)CCCC3)nn1",7.14
"CHEMBL4758531","CC(=O)Nc1cc(-c2nc(OCC3CC3)c(C(=O)NCCCNc3c4c(nc5ccccc35)CCCC4)s2)ccn1",7.03
"CHEMBL4213020","Cc1cccc(OCCOc2cccc(/C=C3\SC(=S)NC3=O)c2)c1",5.58
"CHEMBL4753139","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccccc2F)CC1",7.85
"CHEMBL428690","CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1",6.31
"CHEMBL3828098","Cc1nc2ccccc2n1CC(=O)NNC(=O)Cc1cc2ccccc2[nH]1",6.87
"CHEMBL4787169","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OC(C)C",7.14
"CHEMBL4861930","OC1(c2ccccc2)CSC(=S)N1Cc1ccncc1",6.43
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",6.86
"CHEMBL4751581","COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)Nc5cc(OC)cc(OC)c5)CO[C@H]34)n2)cc1",6.38
"CHEMBL3828240","Cc1nc2ccccc2n1CC(=O)NNC(=O)CCC(=O)c1ccc(Oc2ccccc2)cc1",7.1