"Molecule ChEMBL ID","Smiles","pIC50"
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.96
"CHEMBL66004","COc1cc(/C=N/Nc2ncnc3[nH]ncc23)ccc1O",5.5
"CHEMBL1957085","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1",5.7
"CHEMBL1938953","Clc1ccc(-n2cc(-c3ccncc3)nn2)cc1",5.96
"CHEMBL109834","CN(C)CCCn1cc(C2=C(c3ccccc3Cl)C(=O)NC2=O)c2cccnc21",7.82
"CHEMBL142711","O=C(CCl)c1cc(Br)c(Br)s1",6
"CHEMBL584757","Cc1ccc(-c2ccc3occ(-c4ccc(S(C)(=O)=O)cc4)c3c2)o1",7.38
"CHEMBL522464","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(CO)c21",8.27
"CHEMBL1085918","CCCC(=O)Nc1n[nH]c2cc(-c3cccnc3)ccc12",4.96
"CHEMBL50","O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12",5.7
"CHEMBL513330","Clc1ccc(CNc2nccc(-c3cnn4ncccc34)n2)cc1",5
"CHEMBL255905","OC12CC3CC(C1)CC(Nc1nc(N[C@H]4CC[C@H](O)CC4)ncc1C(F)(F)F)(C3)C2",7.39
"CHEMBL253748","O=C(O)c1ccc(Nc2ncc([N+](=O)[O-])c(NC34CC5CC(CC(C5)C3)C4)n2)cc1",7.58
"CHEMBL337300","O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12",8.05
"CHEMBL582853","Cc1ccc(-c2ccc3occ(-c4ccncc4)c3c2)o1",7.11
"CHEMBL3093049","Cn1c(NCCC2CCCCC2)nc(-c2ccncc2)cc1=O",7.41
"CHEMBL2386103","COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)ccc21",7.4
"CHEMBL260577","NC(c1ccc(Cl)cc1)C1CCN(c2ccnc3[nH]ccc23)CC1",5.7
"CHEMBL260000","NCC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",6.35
"CHEMBL490860","Cn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc(I)ccc21",6.75
"CHEMBL491447","Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cccc(CO)c21",8.29
"CHEMBL3735079","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cnccc4OC)cc23)CC1",7.35
"CHEMBL316485","CN1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2ccccc21",5.68
"CHEMBL4568095","O=C(Nc1cc(-c2[nH]c(-c3ccccc3)nc2-c2ccc(F)cc2)ccn1)C1CC1",6.24
"CHEMBL1834323","C[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",7.36
"CHEMBL25820","Cn1sc(=O)n(-c2ccc(F)cc2)c1=O",5.4
"CHEMBL4073799","N=C1N[C@H]2c3c([nH]c(Br)c3Br)C(=O)C3CCC[C@@]32N1",5.52
"CHEMBL513878","COc1ccc(CSc2nnc(C3=CC=C4NC=CN4C3)o2)cc1C(F)(F)F",8.19
"CHEMBL470380","Fc1cccc(CCc2nnc(-c3ccc4c(c3)CCO4)o2)c1",6.47
"CHEMBL471430","COc1ccc(CSc2nnc(-c3ccc4occc4c3)o2)cc1C(F)(F)F",8.31
"CHEMBL284365","O=c1sn(Cc2ccccc2)c(=O)n1Cc1ccccc1",5
"CHEMBL121543","O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2cc(CC#CO)ccc2N1",6.7
"CHEMBL398622","Fc1ccccc1-c1cc(NCOc2cccnc2)n2ncc(Br)c2n1",6.89
"CHEMBL251393","Brc1cnn2c(NCc3cccnc3)cc(C3CCCCC3)nc12",7.57
"CHEMBL260138","N#CCCc1ccc2c(c1)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2",7
"CHEMBL405759","Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1",7.52
"CHEMBL445757","CC(C)Oc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1",4.6
"CHEMBL574591","Cc1ccc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)o1",7.46
"CHEMBL574600","Cc1nc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)no1",6.17
"CHEMBL404208","Brc1cnn2c(NCc3cccnc3)cc(-c3cccs3)nc12",6.32
"CHEMBL368248","O=C1NC(=O)C(c2cn3c4c(cccc24)CNCC3)=C1c1coc2ccccc12",8.38
"CHEMBL3735772","CC#CC(=O)NCCCN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",6.28
"CHEMBL3735527","C/C=C/C(=O)NCCCN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",5.82
"CHEMBL3735579","COC(=O)c1csc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)n1",5.67
"CHEMBL326208","COc1ccccc1C1=C(c2cn(CCCNS(C)(=O)=O)c3ncccc23)C(=O)NC1=O",7.85
"CHEMBL3735095","CCOC(=O)CN1CCC(CNC(=O)c2n[nH]c3ccc(Br)cc23)CC1",6.28
"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
"CHEMBL1164353","CC(C)CN(C)C(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1",5.17
"CHEMBL3736216","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCc4ccc(O)cc4)CC3)c2c1",6.46
"CHEMBL3734956","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCCC(=O)O)CC3)c2c1",6.64
"CHEMBL284125","CCn1sc(=N)n(-c2ccccc2)c1=O",4.19
"CHEMBL334084","COc1ccc2c(c1)NC(=O)Cc1c-2[nH]c2ccc(C(F)(F)F)cc12",6.62
"CHEMBL1802358","O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)OCO2",6.42
"CHEMBL362558","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2",9.15
"CHEMBL4093930","C[C@@H]1CN(c2ccccn2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",8.39
"CHEMBL2071609","N#Cc1ccc2nc(Nc3ccc(-c4ccccc4)cc3)[nH]c2c1",4.51
"CHEMBL1834123","COc1c(NCCCc2ccccc2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12",7.19
"CHEMBL574601","C[S+]([O-])c1ccc(-c2coc3ccc(-c4nnc(S)o4)cc23)cc1",7.03
"CHEMBL260138","N#CCCc1ccc2c(c1)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2",9.1
"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
"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
"CHEMBL206659","CS(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1",4.37
"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
"CHEMBL263664","NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",5.52
"CHEMBL347647","O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1ccccc1",6.67
"CHEMBL409738","CCN1CCN(CCCC(=O)Nc2n[nH]c3nnc(-c4ccccc4)cc23)CC1",8.15
"CHEMBL261661","CCCC(=O)Nc1n[nH]c2cnc(-c3ccccc3)nc12",5.57
"CHEMBL306498","CCCCc1c(-c2ccc(OC)cc2)[nH]c2nccnc12",6.04
"CHEMBL1801632","CC(=O)C1=C(c2c[nH]c3ccccc23)C(=O)NC1=O",5.35
"CHEMBL1940904","Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CCO2",6.6
"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
"CHEMBL363058","CC(C)OC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",8.89
"CHEMBL4204627","O=C1NC(=S)S/C1=C\c1cccc(OCCOc2ccc([N+](=O)[O-])cc2)c1",5.59
"CHEMBL406620","COc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3n2)c1",6.9
"CHEMBL407002","CCCC(=O)Nc1n[nH]c2ncc(-c3cccnc3)cc12",7.96
"CHEMBL259271","CCN1CCN(CCCCC(=O)Nc2n[nH]c3nnc(-c4ccccc4)cc23)CC1",8.3
"CHEMBL406125","CN1CCC(C(=O)Nc2n[nH]c3nnc(-c4ccccc4)cc23)CC1",8.05
"CHEMBL3922494","COc1ccc(/C=C2\S/C(=N\Cc3ccccc3)NC2=O)cc1OC",7.35
"CHEMBL4519366","Cc1ccc(-c2ccc(/C=C3/SC(=N)NC3=O)o2)cc1Cl",5.84
"CHEMBL1809121","CN(C)C(=O)c1ccccc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12",5.2
"CHEMBL160876","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1ccc(Cl)c(C(=O)O)c1",6.96
"CHEMBL1162963","CN(C)c1nc2ccc1CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CC2",8.52
"CHEMBL1834326","CC1(C)COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",7.31
"CHEMBL1630488","COc1ccc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1",8.15
"CHEMBL1957097","O=C(NCc1ccncc1)c1ncoc1-c1ccc(Oc2ccccc2)c(Cl)c1",4.5
"CHEMBL2334793","COC(=O)c1cccc(CN2C(=O)CC(c3ccccc3)Sc3ccccc32)c1",4.56
"CHEMBL186290","Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1=O)cn3CCN(C(=O)N1CCCCC1)C2",8.28
"CHEMBL406062","CCCC(=O)Nc1n[nH]c2ncc(-c3ccc4ccccc4c3)cc12",6.77
"CHEMBL256518","c1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1",6.2
"CHEMBL402325","O=C(NCCCN1CCN(c2ccccc2F)CC1)c1nc(-c2cccnc2)no1",5.83
"CHEMBL401654","O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1nc(-c2cccnc2)no1",6.05
"CHEMBL175956","O=C1NC(=O)C(c2cn(-c3cccnc3)c3ccccc23)=C1c1[nH]nc2ccccc12",6.7
"CHEMBL367107","O=C1NC(=O)C(c2nn(CCCN3CCCC3)c3ccccc23)=C1c1cn(-c2ccc3ccccc3c2)c2ccccc12",5.6
"CHEMBL40021","Clc1cccc(CSc2nnc(-c3ccncc3)o2)c1",6.09
"CHEMBL67241","CCCNc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",5.4
"CHEMBL2386095","O=C1NC(=O)C(c2cn(CCO)c3ccc(Br)cc23)=C1c1coc2ccccc12",7.67
"CHEMBL361007","O=C1NC(=O)C(c2cnc3cnccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2",7.96
"CHEMBL594523","Cc1nc(-c2ccoc2)c(-c2cnc3[nH]nc(C)c3n2)cc1OC[C@@H](N)Cc1c[nH]c2ccccc12",6.55
"CHEMBL98360","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cc(Br)ccc2N1",6.1
"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
"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
"CHEMBL4555253","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3ccoc3)c2)[nH]1",5.44
"CHEMBL4536012","CCc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.31
"CHEMBL2022416","Br.Cc1n/c(=N\Cc2cccnc2)sn1-c1ccccc1",6.22
"CHEMBL249141","Cc1cc(NCc2cccnc2)n2ncc(Br)c2n1",5.45
"CHEMBL257562","O=C(O)c1ccc(Nc2ncc3[nH]c(=O)n(-c4ccccc4)c3n2)cc1",5.4
"CHEMBL256139","Cn1c(=O)n(-c2ccccc2)c2nc(Nc3ccccc3)ncc21",5.77
"CHEMBL183077","COc1ccc(-c2cc3c(NC(=O)C(C)C)ncnc3o2)cc1",6.89
"CHEMBL578803","COC(=O)c1cccc2c3c(c(CC(C)C)cc12)C(=O)NC3=O",6.31
"CHEMBL303630","COc1cccc(-n2ncc3c(N/N=C/c4ccc(N)cc4)ncnc32)c1",8.6
"CHEMBL1940252","CC(=O)N1CC[C@@H](Nc2cncc(C(=O)c3cn(C(C)C)c4ncnc(N)c34)n2)[C@H]1c1ccc(F)cc1",6.47
"CHEMBL52551","SC1=Nc2ccccc2-c2[nH]c3ccc(Br)cc3c2C1",5.7
"CHEMBL4061578","COc1cccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)c1.Cl",7.96
"CHEMBL4064440","CC(C)N1CCN(c2nc(-c3ccncn3)cc(=O)n2C)[C@H](C)C1",7.89
"CHEMBL288064","Ic1cccc(CSc2nnc(-c3ccncc3)o2)c1",6.41
"CHEMBL119989","CC(=O)/C=C/c1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2",5.85
"CHEMBL201511","COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",5.96
"CHEMBL427726","Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)cc1C",4.8
"CHEMBL1642655","CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1",6.08
"CHEMBL449063","O=c1sn(-c2ccccc2)c(=O)n1CCCl",6.26
"CHEMBL97844","CCN1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2ccccc21",4.62
"CHEMBL4797249","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccc(Cl)s1",5.53
"CHEMBL4783062","CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5cccc(Cl)c5)c4)no3)cc2)cc1",6.72
"CHEMBL1082237","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12",4.66
"CHEMBL558982","Br.c1ccc(/N=c2/nc(-c3ccccc3)n(-c3ccccc3)s2)cc1",6.05
"CHEMBL105348","O=C(CBr)c1ccc(C(F)(F)F)cc1",5.3
"CHEMBL2064522","c1cc(-c2nnn[nH]2)ccc1CSc1nnc(-c2ccc3c(c2)OCO3)o1",6.76
"CHEMBL2048657","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccccc4)nc23)cc1",7.33
"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
"CHEMBL4104714","Cn1c(N2CCNC(c3ccc(Cl)cc3)C2)nc(-c2ccncn2)cc1=O",8.77
"CHEMBL98153","O=C1Cc2c([nH]c3ccc(Cl)cc23)-c2ccccc2N1",7.62
"CHEMBL345801","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cccc(Cl)c1",7.16
"CHEMBL2203565","COc1cnc(COc2cc(F)c(F)cc2C)cc1-c1cc2c([nH]1)CCNC2=O",4.42
"CHEMBL2386099","NCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)ccc21",7.39
"CHEMBL37689","COC(=O)c1cccc(CSc2nnc(-c3ccncc3)o2)c1",5.96
"CHEMBL2386273","COCCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c12",7.95
"CHEMBL3719193","C[C@@H]1CN(c2ccccc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",8.85
"CHEMBL4067737","C[C@@H]1CN(c2ncccn2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",7.62
"CHEMBL2391100","CC(=O)Nc1cc(-c2nnc(SCc3ccccc3)o2)ccn1",7.46
"CHEMBL1087243","COc1ccc(OC)c(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c1",7.66
"CHEMBL1940909","Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CCN2",6.26
"CHEMBL1957943","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(Cc4ccccc4)nc23)cc1",5.8
"CHEMBL74133","Oc1ccc(-c2[nH]c3nccnc3c2CC2CC2)cc1",5.52
"CHEMBL201511","COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",7.15
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.47
"CHEMBL1957080","CNC(=O)c1ccc(CNC(=O)c2ncoc2-c2ccc(OC)cc2)cc1",6.6
"CHEMBL1957083","COc1ccc(-c2ocnc2C(=O)NCc2ccccn2)cc1",5.7
"CHEMBL76559","c1c[nH]c2cc(-c3ccsc3)nc-2n1",6.1
"CHEMBL1957095","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1-c1ccncc1",4.4
"CHEMBL1957947","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(Cl)cc4)nc23)cc1",8.15
"CHEMBL512208","O=c1sn(CCc2ccccc2)c(=O)n1Cc1ccc(F)cc1",5.73
"CHEMBL1957946","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(C4CCCC4)nc23)cc1",7.36
"CHEMBL483669","COc1cc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c2cc1Cl",6.36
"CHEMBL1272116","CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1",5.02
"CHEMBL4072455","Cn1c(N2CCNC(c3ccc(Cl)c(Cl)c3)C2)nc(-c2ccncn2)cc1=O",8.64
"CHEMBL612054","Oc1cccc2c1[nH]c1c(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(CC6/C=C\CCCCN6[C@@H]43)C5)nccc12",5.32
"CHEMBL361567","COc1ccc(-c2oc3ncnc(N)c3c2-c2cccnc2)cc1",7.1
"CHEMBL250386","COc1cc(NCc2cccnc2)n2ncc(Br)c2n1",5.85
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.7
"CHEMBL323657","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2sccc2N1",6.92
"CHEMBL1834323","C[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",7.36
"CHEMBL1940985","C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(-c4nnn[nH]4)cn1c23",7.7
"CHEMBL111298","COc1ccccc1C1=C(c2cn(CCCO)c3ncccc23)C(=O)NC1=O",8.4
"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
"CHEMBL325353","Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccncc2)c1CN1CCCCC1",7
"CHEMBL287864","Cn1sc(=O)n(-c2ccccc2)c1=O",5.7
"CHEMBL4066679","CCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Cl)ccc2n(CC)c1=O",5.03
"CHEMBL156807","COc1ccc(C2=C(Nc3ccccc3)C(=O)NC2=O)cc1",6.41
"CHEMBL3736455","COc1cncc(-c2ccc3[nH]nc(C(=O)NCC4CCN(CC(=O)O)CC4)c3c2)c1",7.75
"CHEMBL3735506","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(F)c4F)cc23)CC1",6.62
"CHEMBL1081973","Cn1cc(C2=C(c3cccc(CC(O)CO)c3)C(=O)NC2=O)c2cc(F)ccc21",8.74
"CHEMBL1087380","Cn1cc(C2=C(c3cccnc3)C(=O)NC2=O)c2ccccc21",7.38
"CHEMBL1630489","COc1ccc(Nc2nnc(-c3ccc(OC)cc3)o2)cc1",6.18
"CHEMBL489410","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(O)c21",7.26
"CHEMBL1809119","CCOc1ccc(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)cn1",6.9
"CHEMBL3735291","COC(=O)c1ccoc1CN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",6.64
"CHEMBL4291402","COc1cccc(OCc2cc(C)ccn2)c1-c1ccc2c(c1)CCNCC2",5.3
"CHEMBL182419","O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CCCC1",8.3
"CHEMBL77469","c1ccc(Cc2c(-c3ccccc3)[nH]c3nccnc23)cc1",6
"CHEMBL310036","Clc1ccc(-c2[nH]c3nccnc3c2Cc2ccccc2)cc1",5.17
"CHEMBL3398198","Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccc(Br)cc21",6.49
"CHEMBL3661032","Cc1cc(-c2ccccc2Cl)nc(Nc2n[nH]c3ncc(F)cc23)c1C",6.52
"CHEMBL77217","CC(C)c1c(-c2ccc(Cl)cc2)[nH]c2nccnc12",6.12
"CHEMBL2024362","Br.N=c1nc(-c2ccccc2)n(-c2ccccc2)s1",6.22
"CHEMBL223147","CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1c(C)n[nH]c1-4",5.11
"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
"CHEMBL4455516","Nc1ncc(-c2ccc(F)cc2)cc1/N=C/c1ccnc(NC(=O)C2CC2)c1",6.38
"CHEMBL1091081","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc([N+](=O)[O-])cc3)cc12",7.75
"CHEMBL1077260","CCCC(=O)Nc1n[nH]c2cc(Cc3ccccc3)ccc12",5.38
"CHEMBL1084684","CCCC(=O)Nc1n[nH]c2cc(CCc3ccccc3)ccc12",5.07
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",6.7
"CHEMBL131035","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCn1cc2c2ccccc21",6.87
"CHEMBL2391102","CC(=O)Nc1cc(-c2nnc(SCc3ccc(-c4ccccc4C#N)cc3)o2)ccn1",7.77
"CHEMBL2435289","Cn1cc(-c2nc(-c3cn(C)c4ncccc34)cs2)c2cc(F)ccc21",4.45
"CHEMBL256366","O=[N+]([O-])c1cnc(Nc2ccccc2)nc1Nc1ccccc1",5.55
"CHEMBL485745","Fc1ccc(-c2nn3ccccc3c2-c2ccncc2)cc1",5.66
"CHEMBL4102484","CCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC=C(C)C)c1=O",5.15
"CHEMBL1630434","Oc1ccc(Nc2ncnc3[nH]cnc23)cc1CN(CCCl)CCCl",7.97
"CHEMBL1096636","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCCCN)cc21",4.52
"CHEMBL380331","NS(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1",6.11
"CHEMBL1164177","Cn1cncc1CNC(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1",6.27
"CHEMBL595944","Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1",6.25
"CHEMBL423323","COc1ccccc1C1=C(c2cn(CCCNS(N)(=O)=O)c3ncccc23)C(=O)NC1=O",7.7
"CHEMBL23840","Cn1sc(=O)n(-c2ccccc2Br)c1=O",5.22
"CHEMBL417835","Cn1sc(=O)n(-c2ccc(C(F)(F)F)cc2)c1=O",5.22
"CHEMBL157258","O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.03
"CHEMBL260680","CN1CCC(CC(=O)Nc2n[nH]c3nc(-c4cccs4)c(Br)cc23)CC1",7.75
"CHEMBL181959","COc1ccc(-c2cc3c(NC(=O)C4CCCC4)ncnc3o2)cc1",7.52
"CHEMBL444160","O=c1ccc2nccc3c4ccc(O)cc4n1c23",5.17
"CHEMBL126077","O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12",7.66
"CHEMBL182419","O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CCCC1",8.3
"CHEMBL554082","Nc1nc(Nc2ccccc2)sc1C(=O)C1CC1",5.62
"CHEMBL1098944","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@@H](C)N)cc21",6.4
"CHEMBL334031","O=C1Cc2c([nH]c3ccc(Cl)cc23)-c2sccc2N1",6.4
"CHEMBL1682851","COc1ccccc1[C@H]1CN(c2cc(-c3ccncn3)cc(=O)n2C)CCO1",6.08
"CHEMBL48082","Nc1nccc(-c2c[nH]c3ccccc23)n1",3.46
"CHEMBL2062577","CC(=O)N(C)c1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1",5.85
"CHEMBL3828491","Cc1nc2ccccc2n1CC(=O)NNC(=O)Cc1ccc([N+](=O)[O-])cc1",6.69
"CHEMBL3827511","Cc1nc2ccccc2n1Cc1nnc(Nc2ccccc2Cl)s1",6.91
"CHEMBL105712","O=C(CCl)c1ccccc1",4.3
"CHEMBL2390958","N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)cc1",6.82
"CHEMBL4089159","COC(=O)C1=C(Nc2ccccc2Cl)O/C(=C\c2c[nH]c3ncccc23)C1=O",7.29
"CHEMBL4208658","O=C1C(c2ccc3ccccc3c2)Oc2cc3c(cc2N1Cc1ccccc1)OCO3",5.16
"CHEMBL251375","CC(O)c1cc(NCc2cccnc2)n2ncc(Br)c2n1",6.3
"CHEMBL1210175","c1ccc(Nc2ncnc3[nH]c(-c4ccccc4)nc23)cc1",7.8
"CHEMBL1081260","Cn1cc(C2=C(Oc3ccccc3)C(=O)NC2=O)c2ccccc21",5.55
"CHEMBL1957953","O=C(O)COc1cccc(CCCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(Cl)cc4)nc23)c1",7.51
"CHEMBL141190","O=C(CCl)c1csc(C(=O)CCl)c1",5.82
"CHEMBL3735459","O=C(O)CN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(Cl)c4Cl)cc23)CC1",7.4
"CHEMBL3410107","CC(C)Oc1cc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O",8.36
"CHEMBL497398","Oc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1",4.6
"CHEMBL178945","CN(C)CCCn1nc(C2=C(c3cn(-c4cccs4)c4ccccc34)C(=O)NC2=O)c2ccccc21",6.43
"CHEMBL182007","Cc1ccc(-c2cc3c(NC(=O)C4CCCC4)ncnc3o2)cc1",6.62
"CHEMBL251196","Brc1cnn2c(NCc3cccnc3)cc(C3CCNCC3)nc12",6.39
"CHEMBL430574","O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1",6.21
"CHEMBL362814","CN(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",7.92
"CHEMBL2391119","COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1",7.12
"CHEMBL495727","O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1",9
"CHEMBL3401131","Cn1c(N2CCO[C@@H]3CCCC[C@H]32)nc(-c2ccncc2F)cc1=O",8.43
"CHEMBL4460515","Cc1nc(-c2ccco2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7
"CHEMBL4592453","N=C1NC(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S1",6.24
"CHEMBL261439","Nc1n[nH]c2ncc(-c3ccccc3)cc12",6.37
"CHEMBL408634","Nc1n[nH]c2nnc(-c3ccccc3)cc12",6.28
"CHEMBL1086782","CCCC(=O)Nc1n[nH]c2cc(-c3ccncc3)ccc12",6.18
"CHEMBL1077282","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(C(F)(F)F)cc3)ccc12",4.98
"CHEMBL1091083","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(OCc4ccccc4)cc3)cc12",7.64
"CHEMBL1630462","FC(F)(F)c1ccc(-c2nnc(Nc3ccccc3)o2)cc1",6.2
"CHEMBL3735445","CCc1ccc2[nH]nc(C(=O)NCC3CCN(CC(=O)O)CC3)c2c1",6.27
"CHEMBL1834111","Nc1c(F)c(NCCc2c[nH]c3ccccc23)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",6.18
"CHEMBL402324","Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1",5.7
"CHEMBL253532","Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c1C",6.2
"CHEMBL489435","C#CCOc1ccc2c(C3=C(c4cn(C)c5ccc(Br)cc45)C(=O)NC3=O)coc2c1",7.6
"CHEMBL359999","COc1cc(Nc2nccc(-c3cnn4ncccc34)n2)cc(OC)c1",7.9
"CHEMBL1938963","Cc1ccccc1-n1nncc1-c1ccncc1",5.2
"CHEMBL1834331","Nc1ccc(CCNc2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)cc1",6.05
"CHEMBL2048682","CCOc1ccncc1NC(=O)c1ccnc2[nH]c(-c3cccnc3)nc12",8.52
"CHEMBL450340","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccccn1",6.32
"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
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",6.98
"CHEMBL4104341","CCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Cl)ccc2n(C)c1=O",5.07
"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
"CHEMBL460627","O=C1NC(=O)/C(=C/c2ccc(-c3cccs3)cc2)N1",4.87
"CHEMBL2391133","O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",6.79
"CHEMBL2391132","N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)c1",7.08
"CHEMBL2391124","Fc1cc(F)cc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1",6.01
"CHEMBL286009","CCCn1sc(=O)n(CC)c1=O",5
"CHEMBL321315","CN1CCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCCOCC1",8.4
"CHEMBL1809117","N#Cc1cscc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12",6.5
"CHEMBL50498","Nc1nccc(-c2c[nH]c3cccc(O)c23)n1",5.89
"CHEMBL396614","N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)c(Cl)c3)o2)S1",7.85
"CHEMBL3736458","CCCC(=O)NCCCN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",6.12
"CHEMBL2048674","O=C(Nc1cccnc1)c1ccnc2[nH]c(-c3ccsc3)nc12",7.89
"CHEMBL326971","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccccc1Cl",8
"CHEMBL331190","COc1cc2c(cc1OC)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2",7.89
"CHEMBL3957649","Nc1ncc(-c2ccccc2F)nc1C(=O)Nc1cnccc1N1CCNCC1",9.7
"CHEMBL256367","O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1nc(-c2ccncc2)no1",5.4
"CHEMBL403640","Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cncnc4)no3)CC2)c(C)c1",5.52
"CHEMBL3736462","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(OCc5ccccc5)cc4)CC3)c2c1",6.46
"CHEMBL3736399","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)O)o4)CC3)c2c1",6.4
"CHEMBL3652540","Cc1nc(C2CCCCC2)nc(Nc2n[nH]c3ncc(F)cc23)c1C",7.89
"CHEMBL2062575","CC(=O)Nc1ccc2ccn(-c3cc(NCCCN(C)C)n4ncc(C#N)c4n3)c2c1",5.58
"CHEMBL119932","N#Cc1ccc2c(c1)-c1[nH]c3ccccc3c1CC(=O)N2",5.89
"CHEMBL3827895","Cc1nc2ccccc2n1CC(=O)NNC(=O)Cc1cccc2ccccc12",6.8
"CHEMBL3401118","C[C@@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C",8.15
"CHEMBL48082","Nc1nccc(-c2c[nH]c3ccccc23)n1",4.83
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",6.98
"CHEMBL3745772","O=C(CBr)c1ccc(C2C(=O)c3ccccc3C2=O)cc1",4
"CHEMBL1630445","O=C(O)CCN(CCC(=O)O)c1ccc(/C=C2\SC(=S)NC2=O)cc1",6.58
"CHEMBL3647950","N#Cc1sc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cn3ccnc23)nc1N",7.8
"CHEMBL3398199","COc1ccc2c(c1)c(C1=C(c3nnc4ccccn34)C(=O)NC1=O)cn2C",6.03
"CHEMBL3827726","Cc1nc2ccccc2n1CC(=O)NNC(=O)c1c[nH]c2ccccc12",6.83
"CHEMBL2203562","COc1cnc(COc2ccc(F)cc2F)cc1-c1cc2c([nH]1)CCNC2=O",5.4
"CHEMBL4526685","O=C1NC(=S)N/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1",6.47
"CHEMBL513576","Fc1cccc(SCc2nnc(-c3ccc4c(c3)CCO4)o2)c1",6.17
"CHEMBL514401","COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1F",7.36
"CHEMBL4569508","O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1",6.66
"CHEMBL3091535","Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccnc(Cl)c2)cc1=O",6.04
"CHEMBL1957226","COc1cc(CNC(=O)c2ncoc2-c2ccc(OC)c(Cl)c2)ccn1",7.5
"CHEMBL2064537","COCC1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1",6.63
"CHEMBL4204473","Cc1ccc(CN2C(=O)C(c3cccc4ccccc34)Oc3ccccc32)cc1",4.3
"CHEMBL3827219","Cc1ccccc1CC(=O)NNC(=O)Cn1c(C)nc2ccccc21",7.04
"CHEMBL2297166","Cc1ccc(-c2c[nH]c(C3COCCN3Cc3c[nH]c4ccccc34)n2)cc1",6.92
"CHEMBL3734911","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCC4CCCC(C)C4)CC3)c2c1",6.51
"CHEMBL4445449","Cc1nc(C(N)=O)[nH]c1-c1ccnc(NC(=O)C2CC2)c1",7.89
"CHEMBL4529679","NC(=O)c1nc(-c2cccc(OC(F)(F)F)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.45
"CHEMBL4866150","O=C(NCC1CCN(Cc2cccc(F)c2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1",7.01
"CHEMBL4855201","O=C(Nc1cccc(OCC2CCN(Cc3ccccc3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1",5.01
"CHEMBL419054","N#C/C=C/c1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2",6.4
"CHEMBL361708","NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1",8
"CHEMBL3398191","Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccccc21",6.81
"CHEMBL4559431","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccc2[nH]ccc2c1",6.33
"CHEMBL3983434","COc1cc(C2=C(c3cn(CCN)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",6.71
"CHEMBL4164416","CC(C)OC1Cn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)CN1C=O",8.89
"CHEMBL1957098","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cn1",7.1
"CHEMBL3398192","Cc1cccc2c(C3=C(c4nnc5ccccn45)C(=O)NC3=O)cn(C)c12",6.98
"CHEMBL1270230","NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1",5.86
"CHEMBL225519","O=C1NCCc2[nH]c(-c3ccncc3)cc21",6.66
"CHEMBL92361","O=C(O)Cc1c2ccccc2n2c1[nH]c(=O)c1ccccc12",4.85
"CHEMBL406863","NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",6.23
"CHEMBL68450","COc1cccc(-n2nc(C)c3c(N/N=C/c4ccncc4)ncnc32)c1",8
"CHEMBL3735637","CCC(=O)NCCCN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",5.95
"CHEMBL2207946","O=C1CC(c2cccs2)Sc2ccccc2N1Cc1ccccc1",4.32
"CHEMBL4539700","Nc1nccc(-c2ccc(F)cc2)c1/N=C/c1ccnc(NC(=O)C2CC2)c1",5.92
"CHEMBL451532","C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O",4
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",6.98
"CHEMBL4208450","O=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc4ccccc4c3)c3ccccc3C2=O)cc1",5.22
"CHEMBL1809113","N#Cc1ccc(F)c(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)c1",8.3
"CHEMBL1938966","c1cnc2cc(-c3cnnn3C3C4CC5CC(C4)CC3C5)ccc2n1",5.55
"CHEMBL574233","CSc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",5.92
"CHEMBL3961887","COc1cc(C2=C(c3cn(CCN(C)C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",5.45
"CHEMBL3410092","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OC1CCC1",9.43
"CHEMBL359554","c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1",7.5
"CHEMBL526110","O=[N+]([O-])c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1",8.7
"CHEMBL3699446","COc1cc(C2=C(c3cn(CCCO)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",5.47
"CHEMBL397771","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCc1cc(nc(N3CCCC3)c1)CCCn1cc2c2ccccc21",7.96
"CHEMBL2313844","N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1I",4.3
"CHEMBL257188","O=C(O)c1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3)n2)cc1",6.82
"CHEMBL66791","CCNCc1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1",8.4
"CHEMBL2064538","COC[C@@H]1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1",6.12
"CHEMBL4287006","O=C(NCc1ccccc1F)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.7
"CHEMBL3735529","CCOC(=O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)o1",6.48
"CHEMBL3408213","Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1",6.16
"CHEMBL1957780","O=C1NC(=O)/C(=C/c2cccs2)S1",5.1
"CHEMBL4165288","O=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1ccccn1",5.5
"CHEMBL4210913","O=C1N/C(=N\c2ccccc2Cl)S/C1=C/C=C/c1ccccc1",5.22
"CHEMBL4212059","Nc1n[nH]c(Nc2ccccc2)c1-c1nc2ccccc2s1",5.22
"CHEMBL4472042","Cc1ccc(-c2cnc(N)c(NC(=O)c3ccnc(NC(=O)C4CC4)c3)c2)cc1",6.9
"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
"CHEMBL4537545","N=C1NC(=O)/C(=C\c2ccc(-c3ccccc3Cl)o2)S1",6.25
"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
"CHEMBL4633141","O=C(NC1CCOC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",6.89
"CHEMBL4163479","O=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)C1CC1",5.1
"CHEMBL4515584","Nc1ncc(-c2ccccc2)cc1NC(=O)c1ccnc(NC(=O)C2CC2)c1",6.83
"CHEMBL2313850","N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1Br",5.4
"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
"CHEMBL66453","COc1cccc(-n2ncc3c(N/N=C/c4cccc(S(C)(=O)=O)c4)ncnc32)c1",8.4
"CHEMBL4584996","Cc1nc(C2CC2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",5.51
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL4434855","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)CC3CC3)c2)[nH]1",6.67
"CHEMBL156987","O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(Cl)c(C(=O)O)c1",7.12
"CHEMBL270046","O=C1NC(=S)S/C1=C\c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]",5.81
"CHEMBL3963605","Nc1ncc(-c2ccccc2)nc1C(=O)Nc1cnccc1N1CCC(N)CC1",9.7
"CHEMBL4066075","N#Cc1cccc2c(-c3ccnc(N)c3)c[nH]c12",4.86
"CHEMBL3735154","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccnc(C(=O)O)c4)CC3)c2c1",6.57
"CHEMBL464381","CC1=C(O)[C@@H](C/C(C)=C/CCC(C)/C=C/C=C(\C)CCCc2ccoc2)OC1=O",5.58
"CHEMBL103667","Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1",4.43
"CHEMBL4633136","O=C(NC1CCS(=O)(=O)C1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.85
"CHEMBL260358","NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]cnc23)CC1",5.89
"CHEMBL3410102","O=C(Nc1cc(-c2ccc3ccccc3c2)ccn1)C1CC1",6.21
"CHEMBL3961252","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1ccccc1",6.61
"CHEMBL4449746","O=C(/C=C/c1cnc2[nH]cc(-c3ccncc3)c2c1)NCc1ccncc1",8.56
"CHEMBL4634634","C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C",4.55
"CHEMBL4645499","CN1C(=O)CC(c2ccccc2)N=C1SCc1cn(-c2ccc(C(C)(C)C)cc2)nn1",5.87
"CHEMBL4636075","O=C1NC(=O)C(c2ccccc2)=C1Nc1ccc(C(=O)Nc2ccccc2)cc1",6.68
"CHEMBL4649363","C=CC(=O)Nc1cccc(C2=C(c3cn(C)c4ccc(F)cc34)C(=O)NC2=O)c1",6.82
"CHEMBL4286639","CCOC(=O)c1cccc(NC(=O)Nc2nc3c(s2)CC(N2C(=O)c4ccccc4C2=O)CC3)c1",5.28
"CHEMBL1834328","CC1(C)COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn(c23)C1",6.8
"CHEMBL4278287","COc1ccc2nc3c(c(NCCCNC(=O)c4sc(-c5ccnc(NC(=O)C6CC6)c5)nc4OC)c2c1)CCCC3",7.19
"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
"CHEMBL4214215","O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C1\C(=O)Nc2cc(Br)ccc21",5.38
"CHEMBL495751","CCN(CC)CCNC(=O)c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1",7.7
"CHEMBL405021","O=C(Nc1n[nH]c2cc(-c3ccccc3)ccc12)C1CC1",6.3
"CHEMBL490861","Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(C#N)ccc21",7.88
"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
"CHEMBL3891139","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCN1CCOCC1",7.34
"CHEMBL4640465","Nc1cc(-c2cn(-c3ccccc3)c3cnccc23)ccn1",5.71
"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
"CHEMBL404488","CS(=O)(=O)Nc1ccc(-c2c(-c3cccnc3)oc3ncnc(N)c23)cc1",6.32
"CHEMBL259925","Nc1n[nH]c2cnc(-c3ccccc3)cc12",5.9
"CHEMBL260243","O=C(Nc1n[nH]c2cc(-c3ccoc3)ccc12)C1CC1",7.46
"CHEMBL3892099","CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(N4CCOCC4)cc4ccccc34)cnc2N)CC1",5.51
"CHEMBL4082385","COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1C.Cl",7.25
"CHEMBL4483032","NC(=O)c1nc(C2CC2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",8.52
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.48
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.94
"CHEMBL4088266","CCOc1ccccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl",7.7
"CHEMBL4076461","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1C.Cl",7.58
"CHEMBL4846517","COc1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12",6.84
"CHEMBL143525","CC(=O)c1ccc(C(=O)CCl)s1",4.3
"CHEMBL1081617","COc1cccc(C2=C(c3cn(C)c4ccc(Cl)cc34)C(=O)NC2=O)c1",8.19
"CHEMBL1957096","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1N1CCOCC1",4.5
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",8.3
"CHEMBL567958","COc1ccc(/C=C2\SC(=N)NC2=O)cc1OC",7.09
"CHEMBL4753347","NC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1",7.37
"CHEMBL4799661","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCc1cn(CCNc2c3c(nc4ccc(OC)cc24)CCCC3)nn1",7.51
"CHEMBL1834324","CC(C)[C@@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",7.51
"CHEMBL3736167","O=C(O)CN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(F)c4F)cc23)CC1",7.57
"CHEMBL4856177","CC(C)c1c2cc(-c3ccnc(Nc4ccc5c(N6CCN(C)CC6)ccnc5c4)n3)ccc2nn1C",9.1
"CHEMBL2048681","COc1cccc(-c2nc3c(C(=O)Nc4cnccc4C)ccnc3[nH]2)c1",8.52
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.7
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.94
"CHEMBL257979","Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cncnc4)no3)CC2)cc1C",5.46
"CHEMBL1738951","O=c1[nH]ccc2oc(-c3ccncc3)cc12",6.9
"CHEMBL261720","Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F",6.85
"CHEMBL106061","CN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1",7.15
"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
"CHEMBL3652550","CC(C)(O)c1cc(Nc2n[nH]c3ncc(F)cc23)nc(C2CCCCC2)n1",7.7
"CHEMBL3736404","COc1ccc2[nH]nc(C(=O)NCC3CCN(CC(=O)O)CC3)c2c1",6.17
"CHEMBL4062791","COc1ccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)cc1OC",8.28
"CHEMBL1201279","[Zn]",4.82
"CHEMBL4861930","OC1(c2ccccc2)CSC(=S)N1Cc1ccncc1",6.99
"CHEMBL3735755","Cc1ccc2[nH]nc(C(=O)NCC3CCN(CC(=O)Nc4ccccc4)CC3)c2c1",6.19
"CHEMBL4278686","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2",7.18
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.52
"CHEMBL558512","O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCn2ccnc2)c2ccccc12",6.58
"CHEMBL409450","O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O",5.82
"CHEMBL4076186","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl",7.36
"CHEMBL4753278","CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(F)c(C(F)(F)F)c5)c4)no3)cc2)cc1",5.41
"CHEMBL4473730","O=C(Nc1cc(-c2[nH]c(CCc3ccccc3)nc2-c2ccc(F)cc2)ccn1)C1CC1",6.88
"CHEMBL4571262","C#CC(=O)c1ccc2nc(NC(=O)NCc3ccc(OC)cc3)sc2c1",5.38
"CHEMBL2094331","O=C1Nc2ccccc2/C1=C/c1ccccn1",8.38
"CHEMBL4070897","CCCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.63
"CHEMBL1682838","CCN(CC)c1cc(-c2ccncn2)cc(=O)n1C",5.66
"CHEMBL1682849","COc1ccccc1C1CCN(c2cc(-c3ccncn3)cc(=O)n2C)CC1",5.49
"CHEMBL1682853","Cn1c(N2CCCC(c3ccccc3)C2)cc(-c2ccncn2)cc1=O",6.94
"CHEMBL412142","Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1",7.52
"CHEMBL111298","COc1ccccc1C1=C(c2cn(CCCO)c3ncccc23)C(=O)NC1=O",8.4
"CHEMBL3890986","Nc1ncc(-c2ncccc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1CCC(N)CC1",5.26
"CHEMBL4475448","Cc1nc(C2CCCCC2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",5.33
"CHEMBL3914252","Nc1ncc(-c2csc(N3CCOCC3)n2)nc1C(=O)Nc1ncccc1N1CCC(N)CC1",6.68
"CHEMBL3091547","Cn1c(N2CCOC(c3ccc(F)cc3)C2)nc(-c2ccncc2)cc1=O",7.57
"CHEMBL4104642","Cn1c(N2CCNC(c3ccccc3Cl)C2)nc(-c2ccncc2)cc1=O",8.02
"CHEMBL4777926","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCc1cn(-c2c3c(nc4ccccc24)CCCC3)nn1",7.08
"CHEMBL3410111","CC(C)Oc1nc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O",9.08
"CHEMBL4440139","O=C1Nc2ccccc2C12CC2c1ccccn1",5.91
"CHEMBL454662","COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)cc2)cc1",6.28
"CHEMBL3735882","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCN4C[C@H](C)O[C@H](C)C4)CC3)c2c1",5.85
"CHEMBL4853675","O=C(NCCC1CCN(Cc2cccc(Cl)c2)CC1)c1cncc(NC(=O)c2cccc(NC(=O)C3CC3)c2)c1",6.82
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.4
"CHEMBL4759305","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccc(OC(F)(F)F)cc1",5.06
"CHEMBL4761239","CCNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1",6.94
"CHEMBL4788432","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",6.19
"CHEMBL4865061","O=C(Nc1cncc(OCC2CCN(Cc3ccccc3F)CC2)c1)c1ccnc(NC(=O)C2CC2)c1",7.11
"CHEMBL564033","Cn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",6.47
"CHEMBL4293899","COC(=O)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.46
"CHEMBL4073006","CCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.57
"CHEMBL4283652","CCCN(C(=O)Nc1cccc(C(=O)O)c1)C1CCc2nc(NC(=O)Nc3cccc(C(=O)O)c3)sc2C1",5.82
"CHEMBL4293418","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2",7.01
"CHEMBL4458206","Cc1ccc(-c2cnc(N)c(/N=C/c3ccnc(NC(=O)C4CC4)c3)c2)cc1",6.43
"CHEMBL4752122","CCc1ccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)cc1",5.49
"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
"CHEMBL4777194","CC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)cc1",5.99
"CHEMBL4799574","CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(F)c(F)c5)c4)no3)cc2)cc1",5.88
"CHEMBL4794823","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC1CCN(Cc2ccccc2)CC1",8.1
"CHEMBL4787924","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC#Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O",7.1
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.7
"CHEMBL4278164","COC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCNc1c2c(nc3ccccc13)CCCC2",7
"CHEMBL269538","COc1ccc2c(c1)[nH]c1c(C)nccc12",4.49
"CHEMBL4761297","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O",7.31
"CHEMBL3410110","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O",8.23
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.47
"CHEMBL3736216","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCc4ccc(O)cc4)CC3)c2c1",6.46
"CHEMBL4873162","O=C(NCC1CCN(Cc2ccccc2)CC1)c1n[nH]c2ccc(-c3cccnc3)cc12",7.02
"CHEMBL4203444","O=C1N/C(=N\c2ccc(O)cc2)S/C1=C1\C(=O)Nc2ccc(Br)cc21",5.84
"CHEMBL4857955","O=C(Nc1cncc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1",7.09
"CHEMBL4758531","CC(=O)Nc1cc(-c2nc(OCC3CC3)c(C(=O)NCCCNc3c4c(nc5ccccc35)CCCC4)s2)ccn1",7.03
"CHEMBL4294291","O=C(NC1CCCCC1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.5
"CHEMBL4763626","Cl.NCCO/N=C1C(=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)/Nc2ccc(O)cc2/1",8.26
"CHEMBL4277428","O=C(NN1CCCCC1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.31
"CHEMBL4872690","Cc1ccccc1CN1CCC(CNC(=O)c2cncc(NC(=O)c3ccnc(NC(=O)C4CC4)c3)c2)CC1",6.8
"CHEMBL3401115","CC(C)C1CN(c2nc(-c3ccncc3F)cc(=O)n2C)CCO1",7.77
"CHEMBL4761372","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",7.14
"CHEMBL4791654","CC(C)(C)c1ccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)cc1",6.25
"CHEMBL4793858","CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc6ccccc6[nH]5)cc4Cl)oc23)CC1",6.67
"CHEMBL4166095","O=C(/C=C/c1ccc(O)c(O)c1)c1cccnc1",4.61
"CHEMBL4875903","CC(=O)Nc1cc(C(=O)Nc2cncc(OCC3CCN(Cc4ccc(F)cc4)CC3)c2)ccn1",5.46
"CHEMBL1231352","CN(C)c1nc2ccc1CCCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2",8.52
"CHEMBL4867249","O=C(Nc1cncc(OCC2CCN(Cc3ccccc3Cl)CC2)c1)c1ccnc(NC(=O)C2CC2)c1",7.1
"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
"CHEMBL3828350","Cc1nc2ccccc2n1Cc1nnc(Nc2ccc(Br)cc2)s1",6.76
"CHEMBL4878234","O=C(Nc1nccc2c1[nH]c1cc(OC(F)(F)F)ccc12)C1CC1",5.12
"CHEMBL4865615","O=C(NCC1CCN(Cc2ccc(F)c(F)c2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1",6.55