"Molecule ChEMBL ID","Smiles","pIC50"
"CHEMBL524266","Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1",6.84
"CHEMBL476851","COc1ccc(-c2c[nH]c3c2-n2cccc2/C3=N/O)cc1OCc1ccccc1",4.77
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.96
"CHEMBL69588","COc1cccc(-n2ncc3c(N/N=C/c4cccc(N)c4)ncnc32)c1",8
"CHEMBL1957084","COc1ccc(-c2ocnc2C(=O)NCc2cccnc2)cc1",6.6
"CHEMBL1957950","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4Cl)nc23)cc1",7.7
"CHEMBL1957085","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1",5.7
"CHEMBL1957226","COc1cc(CNC(=O)c2ncoc2-c2ccc(OC)c(Cl)c2)ccn1",5.2
"CHEMBL1086175","CCCC(=O)Nc1n[nH]c2cc(-c3ccccc3Cl)ccc12",5.87
"CHEMBL1077233","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccncc3)cc12",7.3
"CHEMBL400745","O=C(NCCc1ccccc1)c1ccc(O)c2[nH]c(-c3ccc(Cl)cc3Cl)nc12",6
"CHEMBL593374","Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2[nH]nc(C)c2c1",6.66
"CHEMBL328627","CCn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",5.82
"CHEMBL1083528","CCCC(=O)Nc1n[nH]c2cc(-c3ccc4c(c3)COO4)ccc12",4.6
"CHEMBL570580","CCc1cc2c(c3cc(OC)c(OC)cc13)C(=O)NC2=O",7.04
"CHEMBL261052","CCCC(=O)Nc1n[nH]c2ncc(-c3ccc(-c4ccccc4)cc3)cc12",6.07
"CHEMBL470567","Clc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1",6.55
"CHEMBL469736","N#Cc1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1",7.04
"CHEMBL404687","O=C(O)c1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1",5.5
"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
"CHEMBL562089","O=C(CN1CCOCC1)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4)nc23)cc1",7.4
"CHEMBL6291","Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21",8.52
"CHEMBL26274","Cn1sc(=O)n(-c2cccc3ccccc23)c1=O",5.52
"CHEMBL254350","O=C(O)COc1ccc(Nc2ncc3nnn(C45CC6CC(CC(O)(C6)C4)C5)c3n2)cc1",6.77
"CHEMBL513040","Clc1ccccc1CSc1nnc(-c2ccc3c(c2)CCO3)o1",6.7
"CHEMBL368193","C=Cn1cc(C2=C(c3nn(CCCN(C)C)c4ccccc34)C(=O)NC2=O)c2ccccc21",7.31
"CHEMBL99779","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1Cc1ccccc1",5
"CHEMBL24773","CCCCn1c(=O)sn(CC)c1=O",4.16
"CHEMBL143743","Cc1sc(C(=O)CCl)cc1C(=O)CCl",5.3
"CHEMBL140045","O=C(CCl)c1ccc(Cl)s1",5
"CHEMBL2391125","COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c(C#N)c1",7.5
"CHEMBL3093042","O=c1cc(-c2ccncc2)nc(CCCc2ccccc2)[nH]1",6.3
"CHEMBL3093054","Cn1c(NCC(=O)c2cccc(F)c2)nc(-c2ccncc2)cc1=O",7.6
"CHEMBL69710","[Cl-].[Li+]",5.18
"CHEMBL260000","NCC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",6.35
"CHEMBL1834114","Nc1c(F)c(NCCCc2ccccc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",7.35
"CHEMBL571486","COc1cc2c(C)cc3c(c2cc1OC)C(=O)NC3=O",6.57
"CHEMBL335357","O=C(CCl)c1cc(Br)cs1",5.52
"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
"CHEMBL3765050","O=C(/C=C(O)/C=C/c1ccc(OCc2cc(F)cc(F)c2)cc1)/C=C/c1ccc(OCc2cc(F)cc(F)c2)cc1",5.08
"CHEMBL336961","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1",7.75
"CHEMBL3763944","COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)ccc1O",6.05
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",7
"CHEMBL4089702","Cn1c(N2CCNC(c3ccccc3Br)C2)nc(-c2ccncn2)cc1=O",8.37
"CHEMBL489413","Cn1cc(C2=C(c3coc4cc(OCC5CCC5)ccc34)C(=O)NC2=O)c2cc(F)c(Cl)cc21",5.39
"CHEMBL490842","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(CCC(=O)O)c21",8.92
"CHEMBL284365","O=c1sn(Cc2ccccc2)c(=O)n1Cc1ccccc1",5
"CHEMBL105477","CN1CCOCCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1",8.22
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.73
"CHEMBL2386104","COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21",7.08
"CHEMBL156987","O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(Cl)c(C(=O)O)c1",6.8
"CHEMBL24494","Cn1sc(=O)n(-c2cccc(Br)c2)c1=O",5.4
"CHEMBL99779","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1Cc1ccccc1",5
"CHEMBL490636","COCc1cccc2c(C3=C(c4coc5cc(CO)ccc45)C(=O)NC3=O)cn(C)c12",9.14
"CHEMBL573480","COC(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",6.7
"CHEMBL574588","Cc1ccc(-c2ccc3occ(-c4ccc([S@+](C)[O-])cc4)c3c2)o1",7.47
"CHEMBL596006","O=C(CBr)c1sc(Br)cc1Br",6
"CHEMBL401303","Clc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1",7.27
"CHEMBL404208","Brc1cnn2c(NCc3cccnc3)cc(-c3cccs3)nc12",6.32
"CHEMBL1086734","Cn1cc(C2=C(Nc3ccccc3)C(=O)NC2=O)c2ccccc21",6.46
"CHEMBL431933","Cn1cc(C2=C(c3ccccc3Cl)C(=O)NC2=O)c2ccccc21",8.44
"CHEMBL1080932","Cn1cc(C2=C(N3CCOCC3)C(=O)NC2=O)c2ccccc21",5.09
"CHEMBL2386106","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)cnc21",8.28
"CHEMBL2386102","COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2ccccc21",7.7
"CHEMBL140061","O=C(CBr)c1ccc(Cl)cc1",6
"CHEMBL2207940","O=C1CC(c2ccccc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]",4.6
"CHEMBL2203561","COc1cnc(COc2ccc(F)cc2)cc1-c1cc2c([nH]1)CCNC2=O",5.11
"CHEMBL3765711","O=C(/C=C/c1ccc(OCc2cc(F)cc(F)c2)cc1)CC(=O)/C=C/c1ccc(OCc2cc(F)cc(F)c2)cc1",5.01
"CHEMBL341572","O=C(CCl)c1c(Br)sc(Br)c1Br",6
"CHEMBL143273","O=C(CCl)c1c(Br)sc(Cl)c1Cl",5.7
"CHEMBL66170","COc1cccc(-n2ncc3c(N/N=C/c4ccccc4)ncnc32)c1",8
"CHEMBL357136","O=C(CCl)c1scc(Br)c1Br",6.3
"CHEMBL3735579","COC(=O)c1csc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)n1",6.89
"CHEMBL3736216","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCc4ccc(O)cc4)CC3)c2c1",6.46
"CHEMBL67562","Fc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",6.5
"CHEMBL3401120","CC(C)[C@@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C",7.85
"CHEMBL3401125","C[C@@H]1OCCN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@@H]1C",7.5
"CHEMBL347419","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(O)c1",6.39
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",8.15
"CHEMBL4632696","C=CC(=O)Nc1cccc(C2=C(c3cn(C)c4cc(F)ccc34)C(=O)NC2=O)c1",6.7
"CHEMBL2177142","COc1cc(C2=C(c3c[nH]c4ccncc34)C(=O)NC2=O)cc(OC)c1OC",7.4
"CHEMBL290211","O=C(O)Cc1ccc(CSc2nnc(-c3ccncc3)s2)cc1",4.96
"CHEMBL410926","CN1CCC(C(=O)Nc2n[nH]c3nc(-c4ccc(O)cc4)ccc23)CC1",7.92
"CHEMBL2064536","N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",7.39
"CHEMBL402969","O=C(O)COc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3)n2)cc1",7.04
"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
"CHEMBL2391131","COc1ccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)cc1",6.75
"CHEMBL318522","O=C(Nc1n[nH]c2cc(-c3cccs3)ccc12)C1CC1",6.67
"CHEMBL160251","O=C1NC(=O)C(c2ccccc2)=C1Nc1ccc(Cl)c(C(=O)O)c1",6.84
"CHEMBL258483","O=C(Nc1n[nH]c2ncc(-c3ccccc3)cc12)C1CCCC1",8.3
"CHEMBL261518","O=C(CCCN1CCOCC1)Nc1n[nH]c2nnc(-c3ccccc3)cc12",8.3
"CHEMBL261549","CCCC(=O)Nc1n[nH]c2cnc(-c3ccccc3)cc12",8.15
"CHEMBL158835","CSc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)NC2=O)cc1",6.41
"CHEMBL306263","Fc1ccc(-c2cc3[nH]ccnc-3n2)cc1",5.72
"CHEMBL1940904","Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CCO2",6.6
"CHEMBL331000","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccc(O)cc2N1",7.75
"CHEMBL363058","CC(C)OC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",8.89
"CHEMBL3185148","Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]",9.22
"CHEMBL1086781","CCCC(=O)Nc1n[nH]c2cc(-c3ccoc3)ccc12",6.58
"CHEMBL1086638","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(N)cc3)ccc12",7.12
"CHEMBL359963","CC(C)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1",7.8
"CHEMBL402228","COc1ccccc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1",6.39
"CHEMBL407002","CCCC(=O)Nc1n[nH]c2ncc(-c3cccnc3)cc12",7.96
"CHEMBL1086640","CCCC(=O)Nc1n[nH]c2cc(C(F)(F)F)ccc12",6.71
"CHEMBL1086174","CCCC(=O)Nc1n[nH]c2cc(-c3ccccc3)ccc12",6.41
"CHEMBL4103742","Cl.Cn1c(N2CCNC(c3ccccc3)C2)nc(-c2ccncc2)cc1=O",7.75
"CHEMBL1809117","N#Cc1cscc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12",7.9
"CHEMBL1809110","O=c1[nH]cc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3cn[nH]c3)cc12",6.4
"CHEMBL359808","CN(C)CCCn1nc(C2=C(c3cn(-c4cncc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21",5.89
"CHEMBL106072","O=C(CBr)c1ccc([N+](=O)[O-])cc1",5.7
"CHEMBL290436","O=C(O)c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",4.54
"CHEMBL1081261","Cn1cc(C2=C(N(C(=O)OC(C)(C)C)c3ccccc3)C(=O)NC2=O)c2ccccc21",5.51
"CHEMBL1830063","O=C1Nc2ccccc2/C1=C1/Nc2cc(Br)ccc2C1=O",8.4
"CHEMBL185516","Fc1ccc(Nc2nccc(-c3c(C4CC4)nn4ncccc34)n2)cc1F",4.6
"CHEMBL2386093","O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCC(N4CCCCC4)CC2)CC3)=C1c1coc2ccccc12",9.28
"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
"CHEMBL1630488","COc1ccc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1",8.15
"CHEMBL44541","Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1",5.7
"CHEMBL3093047","Cn1c(OCCc2ccccc2)nc(-c2ccncc2)cc1=O",6.7
"CHEMBL40021","Clc1cccc(CSc2nnc(-c3ccncc3)o2)c1",6.09
"CHEMBL119963","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2sccc2N1",7.46
"CHEMBL403309","O=C(NCCCN1CCN(c2ccccc2)CC1)c1nc(-c2cccnc2)no1",6.07
"CHEMBL347681","O=C1NC(=O)C(c2ccc([N+](=O)[O-])cc2)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.15
"CHEMBL345212","O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1ccc(Cl)c(C(=O)O)c1",7.13
"CHEMBL4474903","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.73
"CHEMBL302048","COc1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1",7.5
"CHEMBL594523","Cc1nc(-c2ccoc2)c(-c2cnc3[nH]nc(C)c3n2)cc1OC[C@@H](N)Cc1c[nH]c2ccccc12",6.55
"CHEMBL1802963","Nc1nccc(-c2c[nH]c3c(Br)cccc23)n1",4.65
"CHEMBL4545000","c1ccc(-c2noc(CSc3nnc(-c4ccncc4)o3)n2)cc1",6.28
"CHEMBL346371","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccccc1",6.85
"CHEMBL1091082","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(F)cc3)cc12",7.66
"CHEMBL321529","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCN(CCO)CCOCCn1cc2c2ccccc21",7.4
"CHEMBL4555253","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3ccoc3)c2)[nH]1",5.44
"CHEMBL4457096","O=C(Nc1cc(-c2[nH]cnc2-c2ccc(F)cc2)ccn1)C1CC1",7.19
"CHEMBL2203563","COc1cnc(COc2ccc(F)c(F)c2)cc1-c1cc2c([nH]1)CCNC2=O",4.97
"CHEMBL254582","Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)C(C)C2)c1",6.16
"CHEMBL257562","O=C(O)c1ccc(Nc2ncc3[nH]c(=O)n(-c4ccccc4)c3n2)cc1",5.4
"CHEMBL304172","COc1cccc(-n2ncc3c(N/N=C/c4ccc(NC(C)=O)cc4)ncnc32)c1",7.9
"CHEMBL303630","COc1cccc(-n2ncc3c(N/N=C/c4ccc(N)cc4)ncnc32)c1",8.6
"CHEMBL3093035","Cc1nc(-c2ccncc2)cc(=O)[nH]1",5.52
"CHEMBL4085821","COc1ccccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl",8.74
"CHEMBL201511","COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",5.96
"CHEMBL258029","Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cncnc4)no3)C(C)C2)c1",5.58
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",7.64
"CHEMBL2022420","CCCCC/N=c1\nc(-c2ccc(OC)cc2)n(-c2ccccc2)s1.Cl",5.96
"CHEMBL449063","O=c1sn(-c2ccccc2)c(=O)n1CCCl",6.26
"CHEMBL1089722","CCCC(=O)Nc1n[nH]c2cc(Cl)c(Br)cc12",7.26
"CHEMBL503469","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2ccc(O)cc21",7.82
"CHEMBL4077867","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1Cc1ccccc1.Cl",6.66
"CHEMBL1081972","Cn1cc(C2=C(c3cccc(C[C@H](O)CO)c3)C(=O)NC2=O)c2ccccc21",8.09
"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
"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
"CHEMBL98153","O=C1Cc2c([nH]c3ccc(Cl)cc23)-c2ccccc2N1",7.62
"CHEMBL351342","CSc1ccc(NC2=C(c3ccc(Cl)cc3)C(=O)NC2=O)cc1",6.28
"CHEMBL325817","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccccc1C(F)(F)F",7.85
"CHEMBL4632671","COc1ccc(C2=C(Nc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)C(=O)NC2=O)cc1",6.72
"CHEMBL333066","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cc(I)ccc2N1",5.38
"CHEMBL2386099","NCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)ccc21",7.39
"CHEMBL317964","Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",6.89
"CHEMBL26241","CCn1sc(=O)n(Cc2ccccc2)c1=O",5.16
"CHEMBL1164264","Cc1oncc1CNC(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1",5.64
"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
"CHEMBL2386111","COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(OC)ncc21",6.9
"CHEMBL1087243","COc1ccc(OC)c(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c1",7.66
"CHEMBL143273","O=C(CCl)c1c(Br)sc(Cl)c1Cl",5.7
"CHEMBL419273","COc1ccc(-c2[nH]c3nccnc3c2C)cc1OC",5.7
"CHEMBL270473","Cc1cc(-c2cc(-c3nc4ccc(CN5CCN(C)CC5)cc4[nH]3)c(=O)[nH]n2)cc(C)c1O",8.82
"CHEMBL2207939","O=C1CC(c2ccco2)Sc2ccccc2N1Cc1cccc(Cl)c1",4.57
"CHEMBL249530","Brc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12",6.24
"CHEMBL366668","CN(C)CCCn1nc(C2=C(c3cn(-c4ccccc4)c4ccccc34)C(=O)NC2=O)c2ccccc21",6.57
"CHEMBL252669","C1=CC2C(c3ccnc(Nc4ccccc4)n3)=C(c3ccccc3)NN2C=C1",7.22
"CHEMBL182891","COc1ccc(-c2cc3c(NC(=O)CC4CCCC4)ncnc3o2)cc1",6.5
"CHEMBL4474153","COC(=O)Nc1ccc2c(c1)/C(=C/c1ccc(O)cc1)C(=O)N2",6.81
"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
"CHEMBL4068148","C[C@@H]1CNCCN1c1nc(-c2ccncn2)cc(=O)n1C",7.89
"CHEMBL403405","COc1cccc(Nc2nccc(C3=C(c4ccccc4)NN4C=CC=CC34)n2)c1",7.52
"CHEMBL1940978","C[C@H]1COc2c(NCCCc3ccccc3)c(F)c(N)c3c(=O)c(C(N)=O)cn1c23",7.17
"CHEMBL1093747","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(Br)cc12",7.16
"CHEMBL178737","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2",8.89
"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
"CHEMBL1940987","C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",8
"CHEMBL180814","CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(O[C@H]3CC[C@H](N)CC3)nc12",4.55
"CHEMBL408732","COc1ccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3n2)cc1",4.64
"CHEMBL408809","CCNC(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12",5.55
"CHEMBL197226","NC1=NONC1N1N=NC(c2n[nH]c(-c3ccncc3)n2)C1CN1CCCCC1",6.55
"CHEMBL1834323","C[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",7.36
"CHEMBL302490","COc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)n1",7.4
"CHEMBL26000","CCOC(=O)/N=c1\sn(C(=O)OCC)c(=S)n1-c1ccccc1",4
"CHEMBL4066679","CCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Cl)ccc2n(CC)c1=O",5.03
"CHEMBL160585","COc1ccccc1C1=C(N2CCc3ccccc32)C(=O)NC1=O",6.73
"CHEMBL156563","CSc1ccc(NC2=C(c3ccccc3Cl)C(=O)NC2=O)cc1",6.79
"CHEMBL3735984","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)c2c1",6.19
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.04
"CHEMBL1630486","COc1ccc(Nc2nnc(-c3ccc(S(C)(=O)=O)cc3)o2)cc1",6.5
"CHEMBL1630489","COc1ccc(Nc2nnc(-c3ccc(OC)cc3)o2)cc1",6.18
"CHEMBL521774","COc1ccc2c(C3=C(c4cn(C)c5cc(Cl)c(F)cc45)C(=O)NC3=O)coc2c1",6.06
"CHEMBL2037482","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O",5.52
"CHEMBL1082236","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)c(O)c3)ccc12",7.57
"CHEMBL3735529","CCOC(=O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)o1",6.48
"CHEMBL1824333","COc1ccc(CNC(=O)Nc2nc3ccc(C#N)cc3s2)cc1",6.96
"CHEMBL4550261","Nc1ncc(-c2ccc(F)cc2)cc1NC(=O)c1ccnc(NC(=O)C2CC2)c1",6.62
"CHEMBL4535643","Nc1ncc(-c2ccncc2)cc1NC(=O)c1ccnc(NC(=O)C2CC2)c1",6.7
"CHEMBL24073","O=c1sn(-c2ccccc2)c(=S)n1-c1ccccc1",5.1
"CHEMBL1083209","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(N)nc3)ccc12",5.96
"CHEMBL1682839","Cn1c(N2CCCCC2)cc(-c2ccncn2)cc1=O",7.21
"CHEMBL63915","COc1cccc(-n2ncc3c(N/N=C/c4ccc(CN(C)C)cc4)ncnc32)c1",8.3
"CHEMBL2024362","Br.N=c1nc(-c2ccccc2)n(-c2ccccc2)s1",6.22
"CHEMBL340259","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2ccccc21",6.66
"CHEMBL106072","O=C(CBr)c1ccc([N+](=O)[O-])cc1",5.7
"CHEMBL458636","CCOC(=O)Cn1sc(=O)n(-c2cccc(C(=O)OCC)c2)c1=O",6.33
"CHEMBL1809120","COc1cc(F)ccc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12",6.8
"CHEMBL4641672","O=C(Nc1cc(-c2cn(C3CCOCC3)c3cnccc23)ccn1)N1CCOCC1",4.33
"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
"CHEMBL294592","Cc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",6.8
"CHEMBL2391102","CC(=O)Nc1cc(-c2nnc(SCc3ccc(-c4ccccc4C#N)cc3)o2)ccn1",7.77
"CHEMBL4169204","CN(C)C1Cn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)CN1C=O",8.8
"CHEMBL404689","CC(C)(C)n1c(=O)n(-c2ccccc2)c2nc(Nc3ccccc3)ncc21",5.62
"CHEMBL4102484","CCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC=C(C)C)c1=O",5.15
"CHEMBL402541","O=C(O)COc1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1",7.89
"CHEMBL604712","CC(C)(C)C(=O)N1Cc2c(NC(=O)c3cc(F)cc(F)c3)n[nH]c2C1(C)C",5.44
"CHEMBL1630434","Oc1ccc(Nc2ncnc3[nH]cnc23)cc1CN(CCCl)CCCl",7.97
"CHEMBL183504","O=C(Nc1ncnc2oc(-c3ccc(F)cc3)cc12)C1CC1",6.24
"CHEMBL1940986","C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C#N)cn1c23",9
"CHEMBL1164177","Cn1cncc1CNC(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1",6.27
"CHEMBL23840","Cn1sc(=O)n(-c2ccccc2Br)c1=O",5.22
"CHEMBL98501","Cc1cccc2c3c([nH]c12)-c1ccccc1NC(=O)C3",6.3
"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
"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
"CHEMBL4640598","c1cc(-c2cn(C3CCOCC3)c3cnccc23)ccn1",4.35
"CHEMBL3652542","Cc1nc(C2CCOCC2)nc(Nc2n[nH]c3ncc(F)cc23)c1C",6.1
"CHEMBL3673985","COc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C(F)(F)F)c21",7.92
"CHEMBL251601","Brc1cnn2c(NCc3cccnc3)cc(C3CCCNC3)nc12",6.75
"CHEMBL250183","CCOC(=O)c1cc(NCc2cccnc2)n2ncc(Br)c2n1",6.1
"CHEMBL3891166","COc1ccnc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)c1F",5.68
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",7.11
"CHEMBL1809112","COc1ncc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3ccncc3)cc12",5
"CHEMBL1098944","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@@H](C)N)cc21",6.4
"CHEMBL599428","Cn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C(=O)c4ccccc4)CC3)ncc1CC2",7.32
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.14
"CHEMBL402560","COCCn1cc(-c2ccnc(Nc3cccc(OC)c3)n2)c2ccccc21",6.85
"CHEMBL3110140","Cc1nn(-c2ccccc2)c2c1c1c(c3cccn32)C(=O)NC1=O",6.16
"CHEMBL2386275","COCCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(CCOC)c12",6.94
"CHEMBL2022412","Br.c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2cccc3ccccc23)cc1",5.7
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.05
"CHEMBL1086732","Cn1cc(C2=C(c3ccc(-c4ccccc4)cc3)C(=O)NC2=O)c2ccccc21",6.14
"CHEMBL3120496","O=c1ccc2nccc3c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4n1c23",4.94
"CHEMBL3891139","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCN1CCOCC1",7.34
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",6
"CHEMBL2037482","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O",5.55
"CHEMBL3398205","O=C1NC(=O)C(c2nnc3ccccn23)=C1c1cn(CCCN2CCOCC2)c2ccccc12",6.7
"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
"CHEMBL367106","O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ccccc23)=C1c1cn(-c2ccc3ccccc3c2)c2ccccc12",5.62
"CHEMBL100312","CC(C)(C)OC(=O)n1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",5.64
"CHEMBL401056","Brc1cnn2c(NCc3cccnc3)cc(C3CC3)nc12",5.95
"CHEMBL251196","Brc1cnn2c(NCc3cccnc3)cc(C3CCNCC3)nc12",6.39
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.47
"CHEMBL1957094","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)c(C)c1",5.5
"CHEMBL4456432","NC(=O)c1ncc(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.33
"CHEMBL4566633","O=C1NC(=S)N/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1",6.23
"CHEMBL1096634","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H](N)c3ccccc3)cc21",5.96
"CHEMBL261439","Nc1n[nH]c2ncc(-c3ccccc3)cc12",6.37
"CHEMBL157089","COc1ccccc1C1=C(Nc2ccc(O)c(Cl)c2)C(=O)NC1=O",6.86
"CHEMBL1093390","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccc(O)cc3)cc12",7.25
"CHEMBL483842","CC1=C(O)/C(=C/[C@H](C)CC/C=C(/C)CCCc2coc(Cc3ccoc3)c2)OC1=O",5.63
"CHEMBL349810","COc1cccc(C2=C(Nc3ccc(Cl)c(C(=O)O)c3)C(=O)NC2=O)c1",7.07
"CHEMBL155931","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1cccc(O)c1",6.6
"CHEMBL1085920","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)nc3)ccc12",4.78
"CHEMBL1630462","FC(F)(F)c1ccc(-c2nnc(Nc3ccccc3)o2)cc1",6.2
"CHEMBL1630477","N#Cc1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1",6.14
"CHEMBL1834122","COc1c(NCCCc2ccccc2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12",4.77
"CHEMBL402324","Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1",5.7
"CHEMBL3828131","Cc1nc2ccccc2n1Cc1nnc(Nc2ccccc2F)s1",7.12
"CHEMBL3943352","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",6.45
"CHEMBL4286404","O=C(NCc1ccc(Cl)cc1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.48
"CHEMBL1630487","COc1ccc(Nc2nnc(-c3ccc(C#N)cc3)o2)cc1",7.75
"CHEMBL3978908","Cc1cc2c(cc1Br)NC(=O)/C2=N\NC(=O)c1ccccc1O",4.8
"CHEMBL4564217","CC(=O)Nc1cc(-c2[nH]c(C(N)=O)nc2-c2ccc(F)cc2)ccn1",7.33
"CHEMBL4557420","Cc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)CCn3cncn3)c2)[nH]1",7.09
"CHEMBL1938954","Clc1cccc(-n2cc(-c3ccncc3)nn2)c1",5.75
"CHEMBL362588","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2",8.7
"CHEMBL1096292","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCCN)cc21",4.52
"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
"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
"CHEMBL109977","COc1ccccc1C1=C(c2cn(CCCNC=O)c3ncccc23)C(=O)NC1=O",8.1
"CHEMBL3093044","CCn1c(CCCc2ccccc2)nc(-c2ccncc2)cc1=O",5.72
"CHEMBL288064","Ic1cccc(CSc2nnc(-c3ccncc3)o2)c1",6.1
"CHEMBL1834329","Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CO2",7.24
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",7.7
"CHEMBL1957078","CNC(=O)C1CCC(CNC(=O)c2ncoc2-c2ccc(OC)cc2)CC1",6.5
"CHEMBL3736215","O=C(NCC1CCN(CCc2ccccc2)CC1)c1n[nH]c2ccc(-c3ccccc3F)cc12",6.95
"CHEMBL331190","COc1cc2c(cc1OC)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2",7.89
"CHEMBL3410108","Cn1nc(C(N)=O)cc1-c1ccnc(NC(=O)C2CC2)c1",7.62
"CHEMBL306347","Clc1ccc(-c2[nH]c3nccnc3c2CC2CCCCC2)cc1",5.1
"CHEMBL396327","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCc1ccc(c(N3CCCC3)n1)CCCn1cc2c2ccccc21",7.52
"CHEMBL3734985","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2c1",6.51
"CHEMBL3736462","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(OCc5ccccc5)cc4)CC3)c2c1",6.46
"CHEMBL6246","O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23",5.12
"CHEMBL63414","COc1cccc(-n2nc(C(C)C)c3c(N/N=C/c4ccncc4)ncnc32)c1",7.5
"CHEMBL2064517","N#Cc1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1",6.89
"CHEMBL3099835","CC(C)n1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",6.42
"CHEMBL564091","CN(C)CCCn1nc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2cccnc21",5.25
"CHEMBL78264","c1ccc2c(-c3cc4[nH]ccnc-4n3)cccc2c1",4.57
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",7.3
"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
"CHEMBL1630467","O=[N+]([O-])c1ccc(-c2nnc(Nc3ccccc3)o2)cc1",6.68
"CHEMBL4103963","CCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2n(CC)c1=O",5.32
"CHEMBL3828609","Cc1nc2ccccc2n1CC(=O)NNC(=O)Cc1ccccc1",6.98
"CHEMBL398647","N#CCc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12",5.96
"CHEMBL2048664","O=C(NCCc1ccc(F)nc1)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12",7.77
"CHEMBL4552628","Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12",6.82
"CHEMBL2312290","COc1ccc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1OC",5.78
"CHEMBL4083384","CCCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.35
"CHEMBL4102694","CCCCCCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.56
"CHEMBL259389","Nc1n[nH]c2nc3ccccc3nc12",6
"CHEMBL412142","Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1",7.52
"CHEMBL2064539","COC[C@H]1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1",6.89
"CHEMBL1834115","Nc1c(F)c(NCCCCc2ccccc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",6.54
"CHEMBL4176717","O=C(Nc1cc(-c2cccc(O)c2)cc2[nH]ncc12)C1CC1",5.9
"CHEMBL357136","O=C(CCl)c1scc(Br)c1Br",6.3
"CHEMBL66510","CCOc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",7
"CHEMBL2022414","Br.c1ccc(-n2s/c(=N/Cc3cccnc3)nc2-c2cccc3ccccc23)cc1",5.68
"CHEMBL3734911","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCC4CCCC(C)C4)CC3)c2c1",6.51
"CHEMBL4866150","O=C(NCC1CCN(Cc2cccc(F)c2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1",7.01
"CHEMBL343821","O=C(CCl)c1cscc1Cl",4.6
"CHEMBL24753","Cc1ccc(-n2c(=O)sn(C)c2=O)cc1",5.3
"CHEMBL333894","CC(=O)Cc1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2",7.05
"CHEMBL399696","CC(=O)Nc1nc(C)c(S(=O)(=O)Oc2cccc3c2[nH]c2c(C4=C[C@@]5(O)CC/C=C\CCCCN6CCC4[C@]4(C[C@@H]7CCC(=O)CCCN7[C@@H]54)C6)nccc23)s1",5.07
"CHEMBL218301","CCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O",5.21
"CHEMBL105712","O=C(CCl)c1ccccc1",4.3
"CHEMBL3983434","COc1cc(C2=C(c3cn(CCN)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",6.71
"CHEMBL3652547","Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc(C2CCOCC2)n1",7.52
"CHEMBL4164416","CC(C)OC1Cn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)CN1C=O",8.89
"CHEMBL4474810","Cc1csc(-c2cnc(N)c(/N=C/c3ccnc(NC(=O)C4CC4)c3)c2)c1",6.5
"CHEMBL67310","Brc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",6.6
"CHEMBL3410101","O=C(Nc1cc(-c2ccc3ncccc3c2)ccn1)C1CC1",8.12
"CHEMBL225519","O=C1NCCc2[nH]c(-c3ccncc3)cc21",6.66
"CHEMBL92361","O=C(O)Cc1c2ccccc2n2c1[nH]c(=O)c1ccccc12",4.85
"CHEMBL261264","CCCC(=O)Nc1n[nH]c2ncc(-c3ccncc3)cc12",6.35
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.25
"CHEMBL306865","COc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",7.8
"CHEMBL1834320","COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C)c12",6.57
"CHEMBL4449662","O=C(CNC(=O)c1ccc2[nH]cc(-c3ccncc3)c2c1)NCCc1c[nH]c2ccccc12",4.47
"CHEMBL4468662","COc1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCc4ccncc4)cc23)cc1",9.29
"CHEMBL3699446","COc1cc(C2=C(c3cn(CCCO)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",5.65
"CHEMBL143090","O=C(CCl)c1ccc(Cl)cc1",5.6
"CHEMBL106072","O=C(CBr)c1ccc([N+](=O)[O-])cc1",5.7
"CHEMBL103009","COc1ccc(C(=O)CBr)cc1",6
"CHEMBL3410092","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OC1CCC1",9.43
"CHEMBL1082151","Cn1cc(C2=C(c3cccc(NCCCO)c3)C(=O)NC2=O)c2ccccc21",9
"CHEMBL3699446","COc1cc(C2=C(c3cn(CCCO)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",5.47
"CHEMBL1957100","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)nc1Cl",5.5
"CHEMBL402902","O=C(O)c1ccc(Nc2ncc([N+](=O)[O-])c(NC34CC5CC(CC(O)(C5)C3)C4)n2)cc1",8.52
"CHEMBL303321","COc1cccc(-n2ncc3c(N/N=C/c4ccc(OCCN(C)C)cc4)ncnc32)c1",8.2
"CHEMBL2064538","COC[C@@H]1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1",6.12
"CHEMBL408564","O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CC1",8.15
"CHEMBL599224","CC(=O)N1CCC(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)CC1",7.55
"CHEMBL3099839","O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ncccc23)=C1c1cn(CCCn2ccnc2)c2ccccc12",6.17
"CHEMBL406701","CCC(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12",7.37
"CHEMBL3735529","CCOC(=O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)o1",6.48
"CHEMBL325353","Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccncc2)c1CN1CCCCC1",7
"CHEMBL4559169","Nc1ncc(-c2ccccc2)cc1/N=C/c1ccnc(NC(=O)C2CC2)c1",7.31
"CHEMBL4212059","Nc1n[nH]c(Nc2ccccc2)c1-c1nc2ccccc2s1",5.22
"CHEMBL4462480","Nc1nccc(-c2cccc(F)c2)c1/N=C/c1ccnc(NC(=O)C2CC2)c1",6.05
"CHEMBL4472042","Cc1ccc(-c2cnc(N)c(NC(=O)c3ccnc(NC(=O)C4CC4)c3)c2)cc1",6.9
"CHEMBL346551","O=C1NC(=O)C(c2ccccc2)=C1Nc1ccccc1",6.28
"CHEMBL1801637","Cn1cc(C2=C(C(=O)CBr)C(=O)NC2=O)c2ccccc21",8.3
"CHEMBL4279766","O=C(NCc1cccc(Cl)c1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.46
"CHEMBL483841","CC1=C(O)/C(=C/[C@H](C)CCC/C(C)=C/CCc2coc(Cc3ccoc3)c2)OC1=O",6.1
"CHEMBL464381","CC1=C(O)[C@@H](C/C(C)=C/CCC(C)/C=C/C=C(\C)CCCc2ccoc2)OC1=O",5.72
"CHEMBL69757","COc1cccc(-n2ncc3c(N/N=C/c4cccc(F)c4)ncnc32)c1",8.1
"CHEMBL4576003","Cc1nc(-c2cccs2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.16
"CHEMBL4575638","Cc1nc(C2CCCC2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",5.26
"CHEMBL4518634","CCOC(=O)c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.05
"CHEMBL4434855","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)CC3CC3)c2)[nH]1",6.67
"CHEMBL3735154","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccnc(C(=O)O)c4)CC3)c2c1",6.57
"CHEMBL103667","Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1",4.43
"CHEMBL260358","NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]cnc23)CC1",5.89
"CHEMBL4590543","O=C(CCCNC(=S)Nc1ccc2c(c1)C(=O)NC2=O)NO",5.01
"CHEMBL4633926","FC(F)(F)c1nc2ccccc2n1Cc1nnc(SCc2cn(-c3ccccc3)nn2)o1",6.5
"CHEMBL4583030","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1cccnc1",7.19
"CHEMBL1940982","C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",6.82
"CHEMBL1940988","C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(C(=N)NO)cn1c23",7.15
"CHEMBL1089723","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccco3)cc12",7.85
"CHEMBL490861","Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(C#N)ccc21",7.88
"CHEMBL307311","COc1cccc(-n2ncc3c(N/N=C/c4ccccc4F)ncnc32)c1",6.9
"CHEMBL4557360","CS(=O)(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCc4ccncc4)cc23)cc1",6.66
"CHEMBL4442898","O=C(C/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",5.42
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",6.8
"CHEMBL4475312","NC(=O)c1nc(-c2ccccc2O)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.64
"CHEMBL3661029","Fc1cnc2[nH]nc(Nc3cc(C(F)(F)F)cc(-c4ccccc4Cl)n3)c2c1",7.3
"CHEMBL4483032","NC(=O)c1nc(C2CC2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",8.52
"CHEMBL4527984","O=C(/C=C/c1cnc2[nH]cc(-c3cccnc3)c2c1)NCc1ccncc1",7.78
"CHEMBL4065388","Nc1nccc(-c2c[nH]c3cc(Cl)ccc23)n1",4.97
"CHEMBL4797635","COc1ccccc1-c1ccnc(N[C@H]2CO[C@@H]3[C@@H](NC(=O)Nc4cccc(C#N)c4)CO[C@H]23)n1",5.22
"CHEMBL4746460","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1",7.39
"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
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",7.64
"CHEMBL3949218","COc1ccc(/C=C2\S/C(=N\Cc3ccccc3)NC2=O)cc1[N+](=O)[O-]",8.68
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",5.7
"CHEMBL4756424","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCc1cn(CCNc2c3c(nc4cc(Cl)ccc24)CCCC3)nn1",7.58
"CHEMBL3931871","O=C(NCC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1n[nH]c2ccccc12",5.14
"CHEMBL3093038","CC(C)Cc1nc(-c2ccncc2)cc(=O)[nH]1",5.62
"CHEMBL3735779","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4nc(C(=O)O)cs4)CC3)c2c1",7.3
"CHEMBL362558","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2",8.89
"CHEMBL4856177","CC(C)c1c2cc(-c3ccnc(Nc4ccc5c(N6CCN(C)CC6)ccnc5c4)n3)ccc2nn1C",9.1
"CHEMBL160231","COc1ccccc1C1=C(Nc2cccc(O)c2)C(=O)NC1=O",6.59
"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
"CHEMBL4436958","O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C/c1ccco1",4.89
"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
"CHEMBL3093032","Cn1c(NCC(=O)c2cccc(Cl)c2)nc(-c2ccncc2)cc1=O",7.89
"CHEMBL3736404","COc1ccc2[nH]nc(C(=O)NCC3CCN(CC(=O)O)CC3)c2c1",6.17
"CHEMBL1682842","COc1ccccc1CCNc1cc(-c2ccncn2)cc(=O)n1C",7.76
"CHEMBL3358802","CCCCCCCCCCCC(=O)NNC(=O)C1Sc2ccccc2N(CC)C1=O",4.92
"CHEMBL4097321","CCCCCCCCCCCCNC(=O)C1Sc2ccccc2N(CC)C1=O",4.64
"CHEMBL4087402","COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl",7.27
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.58
"CHEMBL360340","COc1ccc(-c2cc3c(NC(=O)C4CCCCC4)ncnc3o2)cc1",5.74
"CHEMBL4093559","C[C@@H]1CN(c2ccc(C#N)cc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",8.57
"CHEMBL4789145","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1",7.66
"CHEMBL4749678","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CCC1",6.88
"CHEMBL398498","CC(=O)NC1=NC(=O)/C(=C2\CCNC(=O)c3c2cc(Br)n3C(C)=O)N1",6.89
"CHEMBL4589431","C[S+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.63
"CHEMBL3734985","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2c1",5.86
"CHEMBL326971","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccccc1Cl",8
"CHEMBL4100087","C/C(=C\C=C\[C@@H](C)CC/C=C(\C)CC1OC(=O)C(=O)C1=O)CCCc1ccoc1",5.12
"CHEMBL409450","O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O",5.82
"CHEMBL4063206","COc1cccc(N2CCN(c3nc(-c4ccncn4)cc(=O)n3C)[C@H](C)C2)c1",9.7
"CHEMBL4070575","COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1Cc1ccccc1.Cl",5.92
"CHEMBL3734973","CCOC(=O)c1nc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)cs1",6.02
"CHEMBL4794527","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCn1cc(COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1",7.33
"CHEMBL4760288","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCc1cn(CCNc2c3c(nc4ccccc24)CCCC3)nn1",7.19
"CHEMBL1682852","COc1ccccc1[C@@H]1CN(c2cc(-c3ccncn3)cc(=O)n2C)CCO1",5.82
"CHEMBL1682853","Cn1c(N2CCCC(c3ccccc3)C2)cc(-c2ccncn2)cc1=O",5.33
"CHEMBL405759","Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1",7.52
"CHEMBL1272270","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)n1C",6.2
"CHEMBL4286578","COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1",7.06
"CHEMBL111298","COc1ccccc1C1=C(c2cn(CCCO)c3ncccc23)C(=O)NC1=O",8.4
"CHEMBL3763264","O=C(/C=C(O)/C=C/c1ccc(OCc2cccc(F)c2)cc1)/C=C/c1ccc(OCc2cccc(F)c2)cc1",4.77
"CHEMBL4077010","Cn1cc(-c2ccncc2)c2ccncc21",5.32
"CHEMBL3091547","Cn1c(N2CCOC(c3ccc(F)cc3)C2)nc(-c2ccncc2)cc1=O",7.57
"CHEMBL4076060","C[C@@H]1CN(c2ccc(F)cc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",9.4
"CHEMBL4096984","Cn1c(N2CCNC(c3ccc(F)cc3)C2)nc(-c2ccncn2)cc1=O",8.07
"CHEMBL3673434","COc1cc(F)ccc1-c1ccnc(NC(=O)[C@H]2CCC[C@@H](NC(C)=O)C2)c1",6.04
"CHEMBL3735984","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)c2c1",6.19
"CHEMBL4452831","COc1ccc(CNC(=O)Nc2nc3ccc(C(C)=O)cc3s2)cc1",5.65
"CHEMBL4166399","O=C1NC(=O)/C(=C/c2cc3ccccc3s2)S1",5.13
"CHEMBL4472277","O=C(CNC(=O)c1cnc2[nH]cc(-c3ccncc3)c2c1)NCCc1c[nH]c2ccccc12",6
"CHEMBL4579826","CC(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCc4ccncc4)cc23)cc1",8.85
"CHEMBL4873612","O=C(Nc1cncc(OCC2CCN(Cc3ccc(F)cc3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1",7.51
"CHEMBL4635900","O=C(NCC1CCCO1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.26
"CHEMBL4788432","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",6.19
"CHEMBL304339","C(=N/Nc1ncnc2c1cnn2-c1ccccn1)\c1ccncc1",5.9
"CHEMBL4868956","O=C(NCC1CCN(Cc2ccc(F)cc2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1",6.61
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.2
"CHEMBL3735215","O=C(O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(-c5cccc(F)c5F)cc34)CC2)o1",7.92
"CHEMBL4127319","O=C(O)c1ccc(-c2ccnc(Nc3cccc(-c4ccccc4)c3)n2)cc1",6.4
"CHEMBL4126566","NC(=O)c1ccc(-c2ccnc(Nc3cccc(-c4ccccc4)c3)n2)cc1",7.5
"CHEMBL1969664","N#Cc1ccc2[nH]c(O)c(-c3ccc(CN4CCOCC4)cn3)c2c1",7.51
"CHEMBL4064316","CC(C)n1cc(-c2ccncc2)c2ccncc21",6.18
"CHEMBL3401132","Cn1c(N2CCO[C@@H]3COC[C@H]32)nc(-c2ccncc2F)cc1=O",8.51
"CHEMBL361708","NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1",8
"CHEMBL4752122","CCc1ccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)cc1",5.49
"CHEMBL4204286","O=C1NC(=O)N(c2ccccc2)/C1=C/Nc1ccc(C(=O)O)cc1",5.46
"CHEMBL4800403","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCCCCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1",7.21
"CHEMBL1336","CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1",5.08
"CHEMBL4742138","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccccc2Cl)CC1",7.57
"CHEMBL158208","COc1ccc(C2=C(Nc3cccc(Cl)c3)C(=O)NC2=O)cc1",6.81
"CHEMBL4743208","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccc(Br)cc1",5.51
"CHEMBL4094562","C#Cc1nc(Nc2ccccc2)nc2[nH]cnc12",5.13
"CHEMBL4791286","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCc1cn(-c2c3c(nc4ccccc24)CCCC3)nn1",7.29
"CHEMBL4787590","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCc1cn(CCNc2c3c(nc4ccc(OC)cc24)CCCC3)nn1",7.43
"CHEMBL4794823","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC1CCN(Cc2ccccc2)CC1",8.1
"CHEMBL4286601","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCNc1c2c(nc3ccccc13)CCCC2",7.17
"CHEMBL4787876","CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc(-c6ccccc6)c[nH]5)cc4)oc23)CC1",6.45
"CHEMBL4787336","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCC#Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O",7.56
"CHEMBL3735986","O=C(O)c1coc(CN2CCC(CNC(=O)c3n[nH]c4ccc(-c5cccc(F)c5F)cc34)CC2)n1",8
"CHEMBL3410089","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(N)=O",7.76
"CHEMBL4855714","O=C(Nc1cncc(OC2CCN(Cc3ccccc3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1",6.13
"CHEMBL4754192","O=C(NCCCNc1c2c(nc3ccccc13)CCCC2)c1sc(-c2ccnc(NC(=O)C3CCC3)c2)nc1OCC1CC1",7.09
"CHEMBL4076038","COC(=O)N1CCN(c2nc(-c3ccncn3)cc(=O)n2C)[C@H](C)C1",7.16
"CHEMBL2177142","COc1cc(C2=C(c3c[nH]c4ccncc34)C(=O)NC2=O)cc(OC)c1OC",7.3
"CHEMBL4294290","O=C(NCc1ccc(Br)cc1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.6
"CHEMBL4763626","Cl.NCCO/N=C1C(=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)/Nc2ccc(O)cc2/1",8.26
"CHEMBL4872945","NC(=O)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12",6.7
"CHEMBL4780397","COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)Nc5cccc(C(F)(F)F)c5)CO[C@H]34)n2)cc1",5.01
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.1
"CHEMBL4793155","COc1ccccc1-c1ccnc(N[C@H]2CO[C@@H]3[C@@H](NC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@H]23)n1",4.57
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",6.86
"CHEMBL4875903","CC(=O)Nc1cc(C(=O)Nc2cncc(OCC3CCN(Cc4ccc(F)cc4)CC3)c2)ccn1",5.46
"CHEMBL156277","COc1ccccc1C1=C(Nc2cccc(Cl)c2)C(=O)NC1=O",7.85
"CHEMBL4087337","COc1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(O)c1)O2",5.28
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.29
"CHEMBL4792741","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccc(Br)cc2)CC1",7.58
"CHEMBL4748993","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC1CCN(Cc2ccccc2F)CC1",7.82
"CHEMBL4878234","O=C(Nc1nccc2c1[nH]c1cc(OC(F)(F)F)ccc12)C1CC1",5.12