"Molecule ChEMBL ID","Smiles","pIC50"
"CHEMBL476851","COc1ccc(-c2c[nH]c3c2-n2cccc2/C3=N/O)cc1OCc1ccccc1",4.77
"CHEMBL66004","COc1cc(/C=N/Nc2ncnc3[nH]ncc23)ccc1O",5.5
"CHEMBL103055","CCN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1",7.75
"CHEMBL1957087","O=C(NCc1ccncc1)c1ncoc1-c1ccc(C(F)(F)F)cc1",5.2
"CHEMBL1957950","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4Cl)nc23)cc1",7.7
"CHEMBL368246","CC(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",8.3
"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
"CHEMBL178766","O=C1NC(=O)C(c2cncc3ccoc23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2",9.1
"CHEMBL1092754","Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)NCCO)cc3)ccnc21",8.23
"CHEMBL1164526","CN1CCN(c2ccc(NC(=O)c3ccc4c(c3)/C(=C3/Nc5ccccc5C3=O)C(=O)N4)cc2)CC1",7
"CHEMBL594755","Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2ccccc2)cc1-c1cnc2[nH]nc(C)c2n1",6.55
"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
"CHEMBL254350","O=C(O)COc1ccc(Nc2ncc3nnn(C45CC6CC(CC(O)(C6)C4)C5)c3n2)cc1",6.77
"CHEMBL299756","N#Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",8
"CHEMBL1957098","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cn1",5.7
"CHEMBL183742","COc1ccc(-c2cc3c(NC(=O)c4ccco4)ncnc3o2)cc1",5.62
"CHEMBL360534","O=C(Nc1ncnc2oc(-c3ccccc3)cc12)C1CC1",6.77
"CHEMBL288064","Ic1cccc(CSc2nnc(-c3ccncc3)o2)c1",6.41
"CHEMBL3093054","Cn1c(NCC(=O)c2cccc(F)c2)nc(-c2ccncc2)cc1=O",7.6
"CHEMBL260000","NCC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",6.35
"CHEMBL489043","COc1cccc2c(C3=C(c4cn(C)c5c(Br)cc(Br)cc45)C(=O)NC3=O)coc12",7.05
"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
"CHEMBL578628","CCS(=O)(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",7.42
"CHEMBL2071201","Cn1cc(Nc2ncc(Br)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1",7.47
"CHEMBL140","COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O",4.75
"CHEMBL550925","O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCn2ccnc2)c2cc(F)ccc12",6.51
"CHEMBL1834323","C[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",7.36
"CHEMBL3735220","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCCN(C)C)CC3)c2c1",5.77
"CHEMBL4078439","CCCCCCCCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.73
"CHEMBL4076186","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl",9.14
"CHEMBL513878","COc1ccc(CSc2nnc(C3=CC=C4NC=CN4C3)o2)cc1C(F)(F)F",8.19
"CHEMBL3969996","O=C1N/C(=N/c2ccccc2)S/C1=C\c1ccc(F)cc1",7.4
"CHEMBL113168","Nc1nonc1-n1nnc(C(=O)NCCc2ccncc2)c1CN1CCCCC1",5.94
"CHEMBL572779","CC(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",7
"CHEMBL483465","Cn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc3c(cc21)OCO3",6.15
"CHEMBL361708","NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1",8
"CHEMBL121543","O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2cc(CC#CO)ccc2N1",6.7
"CHEMBL1682848","COc1ccccc1C1CCCN(c2cc(-c3ccncn3)cc(=O)n2C)C1",5.63
"CHEMBL405759","Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1",7.52
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.7
"CHEMBL24494","Cn1sc(=O)n(-c2cccc(Br)c2)c1=O",5.4
"CHEMBL490636","COCc1cccc2c(C3=C(c4coc5cc(CO)ccc45)C(=O)NC3=O)cn(C)c12",9.14
"CHEMBL574588","Cc1ccc(-c2ccc3occ(-c4ccc([S@+](C)[O-])cc4)c3c2)o1",7.47
"CHEMBL2022417","Br.CCCCCc1n/c(=N\Cc2cccnc2)sn1-c1ccccc1",6.1
"CHEMBL401303","Clc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1",7.27
"CHEMBL1080901","Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]",9.24
"CHEMBL1080933","COc1cccc(C2=C(c3c(C)n(C)c4ccccc34)C(=O)NC2=O)c1",6.66
"CHEMBL430574","O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1",7
"CHEMBL1081616","COc1cccc(C2=C(c3cn(C)c4cc(F)ccc34)C(=O)NC2=O)c1",7.51
"CHEMBL430574","O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1",8.4
"CHEMBL3735856","O=C(O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(-c5ccccc5F)cc34)CC2)o1",7.77
"CHEMBL3735291","COC(=O)c1ccoc1CN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",6.09
"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
"CHEMBL2207940","O=C1CC(c2ccccc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]",4.6
"CHEMBL2203559","COc1cnc(COc2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O",5.95
"CHEMBL3735095","CCOC(=O)CN1CCC(CNC(=O)c2n[nH]c3ccc(Br)cc23)CC1",6.28
"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
"CHEMBL3735579","COC(=O)c1csc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)n1",6.89
"CHEMBL3735627","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccc(OC)nc4)cc23)CC1",6.1
"CHEMBL77947","COc1ccc(-c2[nH]c3nccnc3c2CC2CCCCC2)cc1",5.17
"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",5
"CHEMBL3401125","C[C@@H]1OCCN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@@H]1C",7.5
"CHEMBL1801628","Nc1c(Br)cc(C(=O)C(Br)Br)cc1Br",6.3
"CHEMBL3736196","COc1ccc(CCN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)cc1",6.25
"CHEMBL362558","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2",9.15
"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
"CHEMBL2177142","COc1cc(C2=C(c3c[nH]c4ccncc34)C(=O)NC2=O)cc(OC)c1OC",7.4
"CHEMBL260138","N#CCCc1ccc2c(c1)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2",9.1
"CHEMBL2334796","O=C1CC(c2ccc(F)cc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]",4.09
"CHEMBL402969","O=C(O)COc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3)n2)cc1",7.04
"CHEMBL2062585","CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2CCC(=O)O",5.22
"CHEMBL2391101","CC(=O)Nc1cc(-c2nnc(SCc3cccc(C#N)c3)o2)ccn1",7.72
"CHEMBL126077","O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12",7.66
"CHEMBL111895","CCN(CC)Cc1c(C(=O)NN)nnn1-c1nonc1N",4.77
"CHEMBL263664","NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",5.52
"CHEMBL160251","O=C1NC(=O)C(c2ccccc2)=C1Nc1ccc(Cl)c(C(=O)O)c1",6.84
"CHEMBL261518","O=C(CCCN1CCOCC1)Nc1n[nH]c2nnc(-c3ccccc3)cc12",8.3
"CHEMBL306498","CCCCc1c(-c2ccc(OC)cc2)[nH]c2nccnc12",6.04
"CHEMBL334084","COc1ccc2c(c1)NC(=O)Cc1c-2[nH]c2ccc(C(F)(F)F)cc12",6.62
"CHEMBL1940977","C[C@H]1COc2c(NCCCc3ccccc3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",7.4
"CHEMBL523747","COc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1",4.6
"CHEMBL569998","Cc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1",6.7
"CHEMBL3960209","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]cn1",7.31
"CHEMBL406620","COc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3n2)c1",6.9
"CHEMBL1086780","CCCC(=O)Nc1n[nH]c2cc(Br)ccc12",6.7
"CHEMBL4076186","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl",9.6
"CHEMBL4519366","Cc1ccc(-c2ccc(/C=C3/SC(=N)NC3=O)o2)cc1Cl",5.84
"CHEMBL350702","O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cccc(C(=O)O)c1",6.87
"CHEMBL264162","CCCC(=O)Nc1n[nH]c2ncc(B3OC(C)(C)C(C)(C)O3)cc12",6.45
"CHEMBL1081261","Cn1cc(C2=C(N(C(=O)OC(C)(C)C)c3ccccc3)C(=O)NC2=O)c2ccccc21",5.51
"CHEMBL1162963","CN(C)c1nc2ccc1CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CC2",8.52
"CHEMBL399493","O=C1CCCN2[C@@H](CC1)C[C@]13CN4CCCC/C=C\CC[C@](O)(C=C(c5nccc6c5[nH]c5ccccc56)C1CC4)[C@H]23",4.6
"CHEMBL3437678","CN1C(=N)NC(=O)/C1=C\c1ccc(-c2ccc(F)cc2)o1",5.72
"CHEMBL1834326","CC1(C)COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",7.31
"CHEMBL364587","CC(C)(C)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1",7.3
"CHEMBL4452888","CCCOC(=O)c1cc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)ccc1Cl",6.39
"CHEMBL2386105","COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)c(F)cc21",7.45
"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
"CHEMBL2334786","O=C1CC(c2ccccc2)Sc2ccccc2N1Cc1ccccc1",4.37
"CHEMBL288448","CC(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12",6.54
"CHEMBL40021","Clc1cccc(CSc2nnc(-c3ccncc3)o2)c1",6.09
"CHEMBL2386095","O=C1NC(=O)C(c2cn(CCO)c3ccc(Br)cc23)=C1c1coc2ccccc12",7.67
"CHEMBL403309","O=C(NCCCN1CCN(c2ccccc2)CC1)c1nc(-c2cccnc2)no1",6.07
"CHEMBL255948","O[C@H]1CC[C@H](Nc2ncc3nnn(-c4ccccc4)c3n2)CC1",6.55
"CHEMBL1096626","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@@H](N)c3ccccc3)cc21",5.98
"CHEMBL260344","O=C(Nc1n[nH]c2nc(-c3ccccc3)ccc12)C1CC1",6.37
"CHEMBL491647","COCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c12",9.64
"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
"CHEMBL98360","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cc(Br)ccc2N1",6.1
"CHEMBL4514346","Cc1nc(-c2cccc(O)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.37
"CHEMBL595459","Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cc2c(C)n[nH]c2cn1",6.17
"CHEMBL311228","CC(C)n1cnc2/c(=N/c3cccc(Cl)c3)nc(NCCO)[nH]c21",7.52
"CHEMBL3929715","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1ccncc1",7.36
"CHEMBL63348","C=CCOc1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1",6.8
"CHEMBL363058","CC(C)OC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",7.82
"CHEMBL2386097","O=C1NC(=O)C(c2cn(CCCO)c3ccc(F)cc23)=C1c1coc2ccccc12",7.82
"CHEMBL4457096","O=C(Nc1cc(-c2[nH]cnc2-c2ccc(F)cc2)ccn1)C1CC1",7.19
"CHEMBL143419","Cc1c(C(=O)CCl)csc1C(=O)CCl",5.3
"CHEMBL182560","COc1ccc(-c2cc3c(NC(=O)CCSC)ncnc3o2)cc1",6.27
"CHEMBL261366","CCCC(=O)Nc1n[nH]c2ccc(-c3ccccc3)cc12",7
"CHEMBL156801","CN(C1=C(c2cccc([N+](=O)[O-])c2)C(=O)NC1=O)c1ccccc1",5.85
"CHEMBL400240","CS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1",6.35
"CHEMBL398670","CCc1cc(NCc2cccnc2)n2ncc(Br)c2n1",6.04
"CHEMBL254582","Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)C(C)C2)c1",6.16
"CHEMBL254758","Cc1cc(C)cc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c1",6.05
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",7.22
"CHEMBL1210405","N#Cc1cccc(-c2nc3c(NC(=O)C4CC4)ncnc3[nH]2)c1",6.11
"CHEMBL1940252","CC(=O)N1CC[C@@H](Nc2cncc(C(=O)c3cn(C(C)C)c4ncnc(N)c34)n2)[C@H]1c1ccc(F)cc1",6.47
"CHEMBL120941","NCC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",4.39
"CHEMBL3398193","Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2cc(F)ccc21",6.73
"CHEMBL119989","CC(=O)/C=C/c1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2",5.85
"CHEMBL403856","O=C1CN(c2ccccc2)c2nc(Nc3ccc(C(=O)O)cc3)ncc2N1",5.46
"CHEMBL4126413","COc1ccccc1Nc1ncc(Cl)c(-c2ccc(C(N)=O)c(C(C)C)c2)n1",4.7
"CHEMBL2022413","Br.OCC/N=c1\nc(-c2ccccc2)n(-c2cccc3ccccc23)s1",6.52
"CHEMBL121958","COC(=O)/C=C/c1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2",6.46
"CHEMBL1095040","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12",7.1
"CHEMBL2062565","CC(=O)Nc1cnc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1",6
"CHEMBL2064522","c1cc(-c2nnn[nH]2)ccc1CSc1nnc(-c2ccc3c(c2)OCO3)o1",6.76
"CHEMBL3410097","O=C1NCCOc2cc(-c3ccnc(NC(=O)C4CC4)c3)ccc21",8.33
"CHEMBL3652543","Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc(C2CCCCCC2)n1",8
"CHEMBL2435286","Cn1cc(-c2nc(-c3c[nH]c4ncccc34)cs2)c2cc(F)ccc21",4.38
"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
"CHEMBL4073198","COCCn1cc(NC(=O)c2csc(-c3nncn3C(C)C)n2)cn1",6.34
"CHEMBL1097974","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CCCN)cc21",4.88
"CHEMBL4104714","Cn1c(N2CCNC(c3ccc(Cl)cc3)C2)nc(-c2ccncn2)cc1=O",8.77
"CHEMBL4084855","COc1ccc(N2CCN(c3nc(-c4ccncn4)cc(=O)n3C)[C@H](C)C2)cc1",10
"CHEMBL1630448","COc1ccc(/C=C2\SC(=O)NC2=O)cc1S(=O)(=O)O",6.27
"CHEMBL1630460","c1ccc(Nc2nnc(-c3ccccc3)o2)cc1",6.01
"CHEMBL362814","CN(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",8.8
"CHEMBL7463","CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21",6.72
"CHEMBL26551","CCn1c(=O)sn(C(C)C)c1=O",4.46
"CHEMBL345801","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cccc(Cl)c1",7.16
"CHEMBL325817","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccccc1C(F)(F)F",7.85
"CHEMBL2203555","COc1cnc(NCc2ccccc2)nc1-c1cc2c([nH]1)CCNC2=O",7.01
"CHEMBL317964","Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",6.89
"CHEMBL26241","CCn1sc(=O)n(Cc2ccccc2)c1=O",5.16
"CHEMBL1087243","COc1ccc(OC)c(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c1",7.66
"CHEMBL4082944","COc1ccc(C2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCN2)cc1OC",8.11
"CHEMBL143273","O=C(CCl)c1c(Br)sc(Cl)c1Cl",5.7
"CHEMBL330398","COc1cccc2c1NC(=O)Cc1c-2[nH]c2ccc(Br)cc12",4.8
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.85
"CHEMBL77095","CCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12",5.75
"CHEMBL4101984","C[C@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1Cc1ccccc1",6.11
"CHEMBL1957228","COc1ccc(-c2ocnc2C(=O)NCc2ccnnc2)cc1Cl",6.2
"CHEMBL1940981","C[C@H]1COc2c(NCCCn3cccn3)c(F)c(N)c3c(=O)c(C#N)cn1c23",9.07
"CHEMBL290184","O=C1NC(=O)/C(=C/c2ccc(Cl)cc2)N1",4.74
"CHEMBL1957960","O=C(NCCCn1cnc(Cl)c1Cl)c1ccc(O)c2[nH]c(-c3ccco3)nc12",8
"CHEMBL1957947","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(Cl)cc4)nc23)cc1",8.15
"CHEMBL4474153","COC(=O)Nc1ccc2c(c1)/C(=C/c1ccc(O)cc1)C(=O)N2",6.81
"CHEMBL258259","Nc1ncnc2oc(-c3cccnc3)c(-c3ccc(NC(=O)c4cccc(F)c4)cc3)c12",5.8
"CHEMBL561929","COc1ccc2c(c1)c(C1=C(n3ccc4ncccc43)C(=O)NC1=O)cn2CCCn1ccnc1",6.32
"CHEMBL576183","COc1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",7.27
"CHEMBL574159","CC[S+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",7.46
"CHEMBL573487","Cc1ccc(-c2ccc3occ(-c4cccc([S+](C)[O-])c4)c3c2)o1",6.68
"CHEMBL116545","COc1ccc2c(c1)NC(=O)Cc1c-2[nH]c2ccc([N+](=O)[O-])cc12",7.16
"CHEMBL99803","O=C1Cc2c(n(CCO)c3ccc(Br)cc23)-c2ccccc2N1",6.52
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.7
"CHEMBL99280","C=CCn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",5.4
"CHEMBL430574","O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1",6.21
"CHEMBL67733","Cc1ccccc1-n1ncc2c(N/N=C/c3ccncc3)ncnc21",6.8
"CHEMBL66900","CCc1nn(-c2cccc(OC)c2)c2ncnc(N/N=C/c3ccncc3)c12",7.9
"CHEMBL1940984","C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C(=N)NO)cn1c23",6.85
"CHEMBL180814","CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(O[C@H]3CC[C@H](N)CC3)nc12",4.55
"CHEMBL2048670","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccoc4)nc23)cc1",8.52
"CHEMBL2062581","CC(=O)Nc1ccc2[nH]cc(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1",6.6
"CHEMBL98554","O=C1Cc2c([nH]c3cc(Br)ccc23)-c2ccccc2N1",6.85
"CHEMBL4066679","CCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Cl)ccc2n(CC)c1=O",5.03
"CHEMBL261441","O=C(CCCN1CCCC1)Nc1n[nH]c2nnc(-c3ccccc3)cc12",7.96
"CHEMBL3735506","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(F)c4F)cc23)CC1",6.62
"CHEMBL1084681","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(F)cc3)ccc12",5.3
"CHEMBL1084693","N#Cc1ccc(-c2ccc3c(NC(=O)CCC(=O)O)n[nH]c3c2)cc1",4.69
"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
"CHEMBL1085919","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(N(C)C)cc3)ccc12",4.91
"CHEMBL1082236","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)c(O)c3)ccc12",7.57
"CHEMBL1085918","CCCC(=O)Nc1n[nH]c2cc(-c3cccnc3)ccc12",5.23
"CHEMBL1824333","COc1ccc(CNC(=O)Nc2nc3ccc(C#N)cc3s2)cc1",6.96
"CHEMBL4460479","Cc1ccc(-c2ccnc(N)c2/N=C/c2ccnc(NC(=O)C3CC3)c2)cc1",5.9
"CHEMBL1834110","Nc1c(F)c(NC2CCCCC2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",6.22
"CHEMBL1086174","CCCC(=O)Nc1n[nH]c2cc(-c3ccccc3)ccc12",5.89
"CHEMBL332575","O=C1NC(=O)c2c1c1c3ccccc3ccc1c1[nH]c3ccccc3c21",5.36
"CHEMBL3661032","Cc1cc(-c2ccccc2Cl)nc(Nc2n[nH]c3ncc(F)cc23)c1C",6.52
"CHEMBL103055","CCN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1",7.75
"CHEMBL1682839","Cn1c(N2CCCCC2)cc(-c2ccncn2)cc1=O",7.21
"CHEMBL2024367","Br.O=[N+]([O-])c1ccc(-n2s/c(=N/Cc3cccnc3)nc2-c2ccccc2)cc1",6
"CHEMBL340259","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2ccccc21",6.66
"CHEMBL3401123","C[C@@H]1CN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@H](C)CO1",6.34
"CHEMBL1809115","N#CCc1cccc(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)c1",6.2
"CHEMBL1809120","COc1cc(F)ccc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12",5.3
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",6.66
"CHEMBL1809107","O=c1[nH]cc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3ccncc3)cc12",5.9
"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
"CHEMBL178737","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2",8.59
"CHEMBL4169204","CN(C)C1Cn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)CN1C=O",8.8
"CHEMBL359135","O=C(CCl)c1cccs1",4.3
"CHEMBL3933598","COc1ccnc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)c1C#N",5.62
"CHEMBL329505","O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2ccccc2N1",7.52
"CHEMBL1095624","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CCN)cc21",5.4
"CHEMBL567824","C[S+]([O-])c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",4.89
"CHEMBL572793","Cc1nnc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)s1",7.14
"CHEMBL596364","OC(CCl)c1sc(Br)c(Br)c1Br",4.12
"CHEMBL318911","O=C1Cc2c([nH]c3c(Br)cccc23)-c2ccccc2N1",6.22
"CHEMBL251885","COCCn1cc(-c2ccnc(Nc3cccc(OC)c3)n2)c2cccnc21",5.66
"CHEMBL181959","COc1ccc(-c2cc3c(NC(=O)C4CCCC4)ncnc3o2)cc1",7.52
"CHEMBL565612","CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1",6.06
"CHEMBL540245","O=C(NCc1ccc(Cl)cc1)c1cc(-c2ccc(O)c(F)c2)n[nH]c1=O",7.41
"CHEMBL1957093","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)c(F)c1",6.4
"CHEMBL1809122","O=c1[nH]cc(-c2cccc3cccnc23)c2sc(-c3ccncc3)cc12",5.1
"CHEMBL334031","O=C1Cc2c([nH]c3ccc(Cl)cc23)-c2sccc2N1",6.4
"CHEMBL77540","Cc1c(-c2ccc(OS(=O)(=O)N(C)C)cc2)[nH]c2nccnc12",6.3
"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
"CHEMBL1957085","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1",7.1
"CHEMBL143525","CC(=O)c1ccc(C(=O)CCl)s1",4.3
"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
"CHEMBL2048672","CN(C)S(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccsc4)nc23)cc1",8.05
"CHEMBL3099833","Cn1cc(C2=C(c3nn(CCCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",6.34
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",6
"CHEMBL2037482","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O",5.55
"CHEMBL497398","Oc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1",4.6
"CHEMBL513354","CCN(CC)Cc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1",7.1
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.82
"CHEMBL252672","Oc1ccc2[nH]c3c(C4=C[C@@]5(O)CC/C=C\CCCCN6CCC4[C@]4(C[C@@H]7/C=C\CCCCN7[C@@H]54)C6)nccc3c2c1",4.78
"CHEMBL197077","NC1=NONC1N1N=NC(C(=O)N/N=C/c2ccncc2)C1CN1CCCCC1",7
"CHEMBL382607","N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)n3ncnc3n2)CC1",4.3
"CHEMBL306865","COc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",8.2
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.47
"CHEMBL77211","Brc1ccc(-c2cc3[nH]ccnc-3n2)cc1",5.22
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",8.68
"CHEMBL413032","O=C(CBr)c1ccc(-c2ccccc2)cc1",5.6
"CHEMBL4456432","NC(=O)c1ncc(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.33
"CHEMBL66292","COc1cccc(-n2ncc3c(N/N=C/c4ccc(S(C)(=O)=O)cc4)ncnc32)c1",8.6
"CHEMBL259744","CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3ccccc3)cc12",7.66
"CHEMBL157089","COc1ccccc1C1=C(Nc2ccc(O)c(Cl)c2)C(=O)NC1=O",6.86
"CHEMBL1080583","CCC(CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1",5.39
"CHEMBL1093390","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccc(O)cc3)cc12",7.25
"CHEMBL1077282","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(C(F)(F)F)cc3)ccc12",4.98
"CHEMBL349810","COc1cccc(C2=C(Nc3ccc(Cl)c(C(=O)O)c3)C(=O)NC2=O)c1",7.07
"CHEMBL1085920","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)nc3)ccc12",4.78
"CHEMBL4513323","COc1cc(CC(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)cc(OC)c1OC",6.29
"CHEMBL3734973","CCOC(=O)c1nc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)cs1",6.02
"CHEMBL2062563","CC(=O)Nc1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1",6.89
"CHEMBL469509","COc1ccc(-c2coc3ccc(-c4nnc(SCc5ccc(OC)c(C(F)(F)F)c5)o4)cc23)cc1",7.6
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.3
"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
"CHEMBL399140","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccccc4)nc23)cc1",7.6
"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
"CHEMBL255735","O=C(O)/C=C\c1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1",8.15
"CHEMBL296271","Nc1nccc(-c2c[nH]c3cc(Br)c(Br)cc23)n1",5.7
"CHEMBL142764","O=C(CCl)c1ccc(Br)s1",5
"CHEMBL362558","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2",8.96
"CHEMBL76427","Cc1c(C2(c3ccc(Cl)cc3)CC2)[nH]c2nccnc12",4.75
"CHEMBL186290","Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1=O)cn3CCN(C(=O)N1CCCCC1)C2",7.39
"CHEMBL3093044","CCn1c(CCCc2ccccc2)nc(-c2ccncc2)cc1=O",5.72
"CHEMBL80644","COc1cccc(-c2cc3[nH]ccnc-3n2)c1",5.5
"CHEMBL361196","O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CC1",8.3
"CHEMBL2024375","Br.FC(F)(F)c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2ccccc2)cc1",5.8
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.14
"CHEMBL2064516","N#Cc1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1",7.19
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL396614","N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)c(Cl)c3)o2)S1",7.85
"CHEMBL2334790","Cc1ccccc1CN1C(=O)CC(c2ccccc2)Sc2ccccc21",4.12
"CHEMBL1801625","O=C(c1ccc(I)cc1)C(Br)Br",5.7
"CHEMBL2048674","O=C(Nc1cccnc1)c1ccnc2[nH]c(-c3ccsc3)nc12",7.89
"CHEMBL2048680","COc1ccc(-c2nc3c(C(=O)Nc4cnccc4C)ccnc3[nH]2)cc1",8.7
"CHEMBL4645145","O=C(NC1CCS(=O)(=O)CC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.41
"CHEMBL76942","COc1ccc(-c2[nH]c3nccnc3c2CCCCl)cc1",5.6
"CHEMBL3410108","Cn1nc(C(N)=O)cc1-c1ccnc(NC(=O)C2CC2)c1",7.62
"CHEMBL254582","Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)C(C)C2)c1",4.77
"CHEMBL3651966","C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1",5.89
"CHEMBL3410112","NC(=O)c1ccc(-c2ccnc(NC(=O)C3CC3)c2)nn1",6.85
"CHEMBL294595","CCN(CC)c1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1",5.6
"CHEMBL151","O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12",5.82
"CHEMBL3091532","Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncc2Cl)cc1=O",6.37
"CHEMBL1630436","CSc1nc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cl)c(=O)[nH]1",5.62
"CHEMBL37811","Fc1cccc(CSc2nnc(-c3ccncc3)o2)c1",5.85
"CHEMBL4074938","O=c1[nH]nc2c(NCCc3ccncc3)cc(Cl)cn12",6.96
"CHEMBL3827726","Cc1nc2ccccc2n1CC(=O)NNC(=O)c1c[nH]c2ccccc12",6.83
"CHEMBL4161596","O=C(Nc1cc(-c2ccc(O)cc2)cc2[nH]ncc12)c1ccccn1",5.8
"CHEMBL4452736","COc1cc(CCC(=O)Nc2cc(-c3[nH]c(SCc4ccccc4)nc3-c3ccc(F)cc3)ccn2)cc(OC)c1OC",5.94
"CHEMBL4454448","Nc1ncc(-c2ccncc2)cc1/N=C/c1ccnc(NC(=O)C2CC2)c1",7.42
"CHEMBL575882","CC[S@@+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",6.72
"CHEMBL1957226","COc1cc(CNC(=O)c2ncoc2-c2ccc(OC)c(Cl)c2)ccn1",7.5
"CHEMBL3827702","Cc1nc2ccccc2n1Cc1nnc(Nc2ccc(Cl)cc2)s1",6.84
"CHEMBL1086733","Cn1cc(C2=C(Sc3ccccc3)C(=O)NC2=O)c2ccccc21",5.7
"CHEMBL3093046","O=c1cc(-c2ccncc2)nc(CCCc2ccccc2)n1Cc1ccccc1",5.66
"CHEMBL1630446","COc1cc(-c2cc(-c3cc(C)cc(Cl)c3O)nc3ncnc(N)c23)ccc1O",6.95
"CHEMBL4287484","O=C(NCc1ccco1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.57
"CHEMBL343821","O=C(CCl)c1cscc1Cl",4.6
"CHEMBL4640019","O=C(NCC1CCOCC1)c1n[nH]c2ccc(-c3cncc(CO)c3)cc12",8.4
"CHEMBL3951486","O=C(CCc1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",5.99
"CHEMBL105712","O=C(CCl)c1ccccc1",4.3
"CHEMBL4064819","CCCCCCCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.75
"CHEMBL569046","NS(=O)(=O)c1ccc(Nc2nccc(-c3ccc4ccccc4c3)n2)cc1",6.51
"CHEMBL4474810","Cc1csc(-c2cnc(N)c(/N=C/c3ccnc(NC(=O)C4CC4)c3)c2)c1",6.5
"CHEMBL309152","COc1cccc(-n2ncc3c(N/N=C/c4ccc(NC(=O)CCN(C)C)cc4)ncnc32)c1",8.3
"CHEMBL1957229","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C)n2)cc1Cl",7.4
"CHEMBL2024366","Br.CCOC(=O)C/N=c1\nc(-c2ccccc2)n(-c2ccc(OC)cc2)s1",5.7
"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
"CHEMBL4802108","CCCn1cnc(C2C=C(C3=C(c4noc5ccccc45)C(=O)NC3=O)c3ccccc32)c1",9.14
"CHEMBL3398194","Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccc(F)cc21",6.69
"CHEMBL4174355","O=C1NC(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)S1",5.04
"CHEMBL1801620","CO/N=C(\CBr)c1ccc(Br)cc1",4.3
"CHEMBL4074586","C[C@@H]1CN(c2cccc(C#N)c2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",8.66
"CHEMBL4287420","O=C(NCCc1ccccc1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.68
"CHEMBL3398200","C=CCn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccccc21",7.13
"CHEMBL158559","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cccc(O)c1",6.63
"CHEMBL68450","COc1cccc(-n2nc(C)c3c(N/N=C/c4ccncc4)ncnc32)c1",8
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.25
"CHEMBL2207946","O=C1CC(c2cccs2)Sc2ccccc2N1Cc1ccccc1",4.32
"CHEMBL306865","COc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",7.8
"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
"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
"CHEMBL1938966","c1cnc2cc(-c3cnnn3C3C4CC5CC(C4)CC3C5)ccc2n1",5.55
"CHEMBL574233","CSc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",5.92
"CHEMBL103009","COc1ccc(C(=O)CBr)cc1",6
"CHEMBL4174177","O=C(Nc1cc(-c2cccc(O)c2)cc2[nH]ncc12)c1ccccn1",5.8
"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
"CHEMBL306355","CCCCc1c(-c2ccc(Cl)cc2)[nH]c2nccnc12",5.23
"CHEMBL120355","Nc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",4.92
"CHEMBL597754","CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nc1-2",6.45
"CHEMBL3735529","CCOC(=O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)o1",6.48
"CHEMBL318208","Cn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",6.4
"CHEMBL4559169","Nc1ncc(-c2ccccc2)cc1/N=C/c1ccnc(NC(=O)C2CC2)c1",7.31
"CHEMBL4472042","Cc1ccc(-c2cnc(N)c(NC(=O)c3ccnc(NC(=O)C4CC4)c3)c2)cc1",6.9
"CHEMBL178737","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2",8.59
"CHEMBL4521500","CC(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCCc4ccccn4)cc23)cc1",8.86
"CHEMBL4444495","CCCCOC(=O)c1cc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)ccc1Cl",5.92
"CHEMBL2048663","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccoc4)nc23)cc1",9
"CHEMBL99037","O=C1Cc2c([nH]c3ccc(F)cc23)-c2ccccc2N1",7.1
"CHEMBL3736599","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)O)nc4)CC3)c2c1",6.5
"CHEMBL4747992","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC1CCN(Cc2ccc(F)cc2)CC1",7.79
"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
"CHEMBL4634672","O=C(CSc1nnc(Cn2c(C(F)(F)F)nc3ccccc32)o1)Nc1ccccc1",6.89
"CHEMBL4584996","Cc1nc(C2CC2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",5.51
"CHEMBL4096612","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Cl)ccc2[nH]c1=O",5.42
"CHEMBL4094737","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O",5.26
"CHEMBL3735837","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(O)cc4)CC3)c2c1",6.4
"CHEMBL3736223","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccc(C)nc4)cc23)CC1",7.19
"CHEMBL4451197","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1nc2ccccc2[nH]1",7.21
"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
"CHEMBL3961252","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1ccccc1",6.61
"CHEMBL4098364","COc1ccc2c(-c3ccnc(N)c3)c[nH]c2c1",4.9
"CHEMBL4175809","COc1ccc(/C=C2\SC(=O)NC2=O)c(O)c1",5.15
"CHEMBL4636075","O=C1NC(=O)C(c2ccccc2)=C1Nc1ccc(C(=O)Nc2ccccc2)cc1",6.68
"CHEMBL4632385","Cc1ccc2[nH]nc(C(=O)NCC3CCN(C(=O)Nc4ccccc4)CC3)c2c1",6.19
"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
"CHEMBL495751","CCN(CC)CCNC(=O)c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1",7.7
"CHEMBL407113","NS(=O)(=O)c1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1",6.32
"CHEMBL301138","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2ccccc21",7.46
"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
"CHEMBL24311","CCn1sc(=O)n(Cc2ccccc2)c1=S",5.22
"CHEMBL4643895","CCc1ccc(-n2cc(CSc3nnc(Cn4c(C(F)(F)F)nc5ccccc54)o3)nn2)cc1",6.41
"CHEMBL109981","COc1ccccc1C1=C(c2cn(CCCNC(=O)OC(C)(C)C)c3ncccc23)C(=O)NC1=O",8.15
"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
"CHEMBL4527984","O=C(/C=C/c1cnc2[nH]cc(-c3cccnc3)c2c1)NCc1ccncc1",7.78
"CHEMBL3673983","Cc1[nH]nc2c1[C@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2",6.63
"CHEMBL4561377","Cc1ccc(-c2ccc(/C=C3/SC(=N)NC3=O)o2)c([N+](=O)[O-])c1",6.5
"CHEMBL4073837","Cn1c(N2CCNC(c3ccccc3Cl)C2)nc(-c2ccncn2)cc1=O",8.59
"CHEMBL4077350","COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1C(C)=O",5.77
"CHEMBL4099428","Cl.Cn1c(N2CCNC(c3ccc(Br)cc3)C2)nc(-c2ccncc2)cc1=O",7.66
"CHEMBL4071429","COc1cc(F)cc(F)c1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl",8.77
"CHEMBL1081617","COc1cccc(C2=C(c3cn(C)c4ccc(Cl)cc34)C(=O)NC2=O)c1",8.19
"CHEMBL4792678","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1",8.3
"CHEMBL296682","Nc1nccc(-c2c[nH]c3c(Br)ccc(O)c23)n1",5.6
"CHEMBL4593348","CCC(CC)CNc1c(C(N)=O)cnc2ccc(C#N)cc12",6.26
"CHEMBL3828571","COc1ccc(CC(=O)NNC(=O)Cn2c(C)nc3ccccc32)cc1",6.42
"CHEMBL4753347","NC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1",7.37
"CHEMBL4279366","O=C(Nc1cccc(C(=O)O)c1)Nc1nc2c(s1)CC(NC(=O)Nc1cccc(C(=O)O)c1)CC2",5.22
"CHEMBL3736167","O=C(O)CN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(F)c4F)cc23)CC1",7.57
"CHEMBL40439","c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",5.17
"CHEMBL157348","COc1cccc(C2=C(Nc3cc(Cl)c(O)c(Cl)c3)C(=O)NC2=O)c1",6.85
"CHEMBL345364","O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1cccc(C(=O)O)c1",6.87
"CHEMBL160586","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(Cl)c(C(=O)O)c1",7.55
"CHEMBL160231","COc1ccccc1C1=C(Nc2cccc(O)c2)C(=O)NC1=O",6.59
"CHEMBL160598","COc1ccc(C2=C(Nc3ccc(SC)cc3)C(=O)NC2=O)cc1",6.61
"CHEMBL257979","Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cncnc4)no3)CC2)cc1C",5.46
"CHEMBL4744440","O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccs4)n3)CO[C@H]12",5.39
"CHEMBL181031","O=C1NC(=O)C(c2cnc3cccnn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2",9.15
"CHEMBL182283","Cc1ccc(-c2cc3c(NC(=O)C4CC4)ncnc3o2)cc1",6.21
"CHEMBL4854952","O=C(Nc1nccc2c1[nH]c1cc(Cl)ccc12)C1CC1",5.29
"CHEMBL4100748","Cc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\OCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2",6.54
"CHEMBL4573681","C=CC(=O)c1ccc2nc(NC(=O)NCc3ccc(OC)cc3)sc2c1",5.39
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",8.08
"CHEMBL4087402","COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl",9.4
"CHEMBL364370","Fc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1F",8
"CHEMBL4854209","O=C(Nc1cncc(C(=O)NC2CCN(Cc3cccc(Cl)c3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1",7.2
"CHEMBL558317","O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCN2CCCCC2)c2ccccc12",4.91
"CHEMBL3734985","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2c1",5.86
"CHEMBL3735835","O=C(O)CN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccccc4F)cc23)CC1",7.35
"CHEMBL3919644","COc1cc(C2=C(c3cn(CCCN)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",6.89
"CHEMBL3735293","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCC(=O)O)CC3)c2c1",6.16
"CHEMBL3736122","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccc(OC)cc4)cc23)CC1",6.25
"CHEMBL3734973","CCOC(=O)c1nc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)cs1",6.02
"CHEMBL4555766","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)Cc3ccc(C(F)(F)F)cc3)c2)[nH]1",5.49
"CHEMBL4473730","O=C(Nc1cc(-c2[nH]c(CCc3ccccc3)nc2-c2ccc(F)cc2)ccn1)C1CC1",6.88
"CHEMBL4648047","O=C(Nc1cc(-c2cn(-c3ccccc3)c3cnccc23)ccn1)C1CC1",6.2
"CHEMBL4070897","CCCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.63
"CHEMBL3735603","COc1ccncc1-c1ccc2[nH]nc(C(=O)NCC3CCN(CCc4ccccc4)CC3)c2c1",7.7
"CHEMBL3736399","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)O)o4)CC3)c2c1",6.4
"CHEMBL1682850","Cn1c(N2CCC(O)(c3ccccc3)CC2)cc(-c2ccncn2)cc1=O",8.07
"CHEMBL1682852","COc1ccccc1[C@@H]1CN(c2cc(-c3ccncn3)cc(=O)n2C)CCO1",5.82
"CHEMBL4080416","Cl.Cn1c(N2CCNC(c3ccccc3F)C2)nc(-c2ccncn2)cc1=O",8.09
"CHEMBL4080483","Cn1c(N2CCNC(c3ccc(Cl)cc3)C2)nc(-c2ccncc2)cc1=O",8.18
"CHEMBL3734853","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccnc4OC)cc23)CC1",5.85
"CHEMBL3647956","N#Cc1sc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cn3nc(C(=O)NCC(=O)O)cc23)nc1N",8.3
"CHEMBL454662","COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)cc2)cc1",6.28
"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
"CHEMBL3218297","CS(=O)(=O)O.O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1",8.11
"CHEMBL4077010","Cn1cc(-c2ccncc2)c2ccncc21",5.32
"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
"CHEMBL4452444","NC(=O)c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.41
"CHEMBL3091547","Cn1c(N2CCOC(c3ccc(F)cc3)C2)nc(-c2ccncc2)cc1=O",7.57
"CHEMBL4172211","O=C(Nc1cc(-c2ccc(O)cc2)cc2[nH]ncc12)C1CC1",6.2
"CHEMBL4644518","COc1ccc(NC(=O)c2ccc(NC3=C(c4ccccc4)C(=O)NC3=O)cc2)cc1",6.92
"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
"CHEMBL4520113","COc1cc(CCC(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)cc(OC)c1OC",6.44
"CHEMBL3735984","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)c2c1",6.19
"CHEMBL4440139","O=C1Nc2ccccc2C12CC2c1ccccn1",5.91
"CHEMBL4781117","O=C(NCCCNc1c2c(nc3ccccc13)CCCC2)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CC1",6.99
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.27
"CHEMBL4204814","Cc1ccc2c(c1Br)/C(=N/NC(N)=S)C(=O)N2",5.61
"CHEMBL326688","CN(C)CCCn1cc(C2=C(c3cccc4ccccc34)C(=O)NC2=O)c2cccnc21",6.85
"CHEMBL103006","COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC)cc2)cc1",4.82
"CHEMBL4868956","O=C(NCC1CCN(Cc2ccc(F)cc2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1",6.61
"CHEMBL131770","O=C(/C=C(O)/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1",5.08
"CHEMBL4281295","O=C(NCc1ccccc1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.55
"CHEMBL1802401","Nc1nccc(-c2c[nH]c3c([N+](=O)[O-])cccc23)n1",5
"CHEMBL1809109","CS(=O)(=O)Nc1cccc(-c2c[nH]c(=O)c3cc(-c4ccnc5[nH]ccc45)sc23)c1",7.7
"CHEMBL4634867","O=C(NCC1CCOC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.58
"CHEMBL3736086","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4nc(C(=O)O)co4)CC3)c2c1",6.51
"CHEMBL4787873","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1O",7.96
"CHEMBL4073006","CCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.57
"CHEMBL4288568","CCOC(O)(Nc1ccc(C(=O)O)cc1)Nc1nc2c(s1)CC(N1C(=O)c3ccccc3C1=O)CC2",5.34
"CHEMBL4458206","Cc1ccc(-c2cnc(N)c(/N=C/c3ccnc(NC(=O)C4CC4)c3)c2)cc1",6.43
"CHEMBL4757059","COc1ccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)cc1",5
"CHEMBL4204286","O=C1NC(=O)N(c2ccccc2)/C1=C/Nc1ccc(C(=O)O)cc1",5.46
"CHEMBL4160653","COc1ccc2c(c1)c(/C=C1\SC(=O)NC1=O)cn2C",6.05
"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
"CHEMBL261881","N#Cc1cc2c(NC(=O)C3CC3)n[nH]c2nc1-c1ccccc1",7.06
"CHEMBL4742138","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccccc2Cl)CC1",7.57
"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
"CHEMBL4787924","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC#Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O",7.1
"CHEMBL3736216","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCc4ccc(O)cc4)CC3)c2c1",6.46
"CHEMBL4754192","O=C(NCCCNc1c2c(nc3ccccc13)CCCC2)c1sc(-c2ccnc(NC(=O)C3CCC3)c2)nc1OCC1CC1",7.09
"CHEMBL4203444","O=C1N/C(=N\c2ccc(O)cc2)S/C1=C1\C(=O)Nc2ccc(Br)cc21",5.84
"CHEMBL4228654","CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1",6.58
"CHEMBL4764558","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccc(F)cc2)CC1",7.42
"CHEMBL4207719","O=C1NC(=O)N(c2ccccc2)/C1=C/Nc1ccc([N+](=O)[O-])cc1",5.63
"CHEMBL4213020","Cc1cccc(OCCOc2cccc(/C=C3\SC(=S)NC3=O)c2)c1",5.58
"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
"CHEMBL428690","CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1",6.31
"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
"CHEMBL4860979","CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c(F)c1",4.02
"CHEMBL4761372","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",7.14
"CHEMBL4792822","CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(Cl)cc5F)c4)no3)cc2)cc1",5.54
"CHEMBL4791654","CC(C)(C)c1ccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)cc1",6.25
"CHEMBL4787169","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OC(C)C",7.14
"CHEMBL412142","Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1",8.31
"CHEMBL4792741","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccc(Br)cc2)CC1",7.58
"CHEMBL3828240","Cc1nc2ccccc2n1CC(=O)NNC(=O)CCC(=O)c1ccc(Oc2ccccc2)cc1",7.1
"CHEMBL4870746","O=C(NCC1CCN(Cc2ccccc2F)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1",6.79