"Molecule ChEMBL ID","Smiles","pIC50"
"CHEMBL63803","COc1cc(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)ccc1O",7
"CHEMBL1957093","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)c(F)c1",5.2
"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
"CHEMBL132223","O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCn1cc2c2cccnc21",6.21
"CHEMBL26101","CCn1sc(=O)n(CC)c1=S",4.7
"CHEMBL25829","CCn1sc(=O)n(CC)c1=O",4.6
"CHEMBL522464","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(CO)c21",8.27
"CHEMBL593374","Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2[nH]nc(C)c2c1",6.66
"CHEMBL1085918","CCCC(=O)Nc1n[nH]c2cc(-c3cccnc3)ccc12",4.96
"CHEMBL1083528","CCCC(=O)Nc1n[nH]c2cc(-c3ccc4c(c3)COO4)ccc12",4.6
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.32
"CHEMBL260163","O=C(Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12)C1CC1",7.82
"CHEMBL48082","Nc1nccc(-c2c[nH]c3ccccc23)n1",3.46
"CHEMBL253748","O=C(O)c1ccc(Nc2ncc([N+](=O)[O-])c(NC34CC5CC(CC(C5)C3)C4)n2)cc1",7.58
"CHEMBL182419","O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CCCC1",8.3
"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
"CHEMBL1957098","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cn1",5.7
"CHEMBL399078","CNc1cc(NCc2cccnc2)n2ncc(Br)c2n1",5.34
"CHEMBL360534","O=C(Nc1ncnc2oc(-c3ccccc3)cc12)C1CC1",6.77
"CHEMBL2386090","O=C1NC(=O)C(c2cn3c4c(cccc24)CN(C(=O)c2cnccn2)CC3)=C1c1coc2ccccc12",9.7
"CHEMBL260577","NC(c1ccc(Cl)cc1)C1CCN(c2ccnc3[nH]ccc23)CC1",5.7
"CHEMBL1834114","Nc1c(F)c(NCCCc2ccccc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",7.35
"CHEMBL489043","COc1cccc2c(C3=C(c4cn(C)c5c(Br)cc(Br)cc45)C(=O)NC3=O)coc12",7.05
"CHEMBL522751","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(I)ccc21",7.46
"CHEMBL3765061","O=C(/C=C(O)/C=C/c1ccc(OCc2ccccc2)cc1)/C=C/c1ccc(O)cc1",5.7
"CHEMBL3735079","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cnccc4OC)cc23)CC1",7.35
"CHEMBL316485","CN1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2ccccc21",5.68
"CHEMBL1801611","O=C(CI)c1ccc(Br)cc1",5.52
"CHEMBL2207946","O=C1CC(c2cccs2)Sc2ccccc2N1Cc1ccccc1",4.32
"CHEMBL2071613","Cc1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1",4.52
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.62
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.7
"CHEMBL3736035","COc1ccc(-c2ccc3[nH]nc(C(=O)NCC4CCN(Cc5ccc(C(=O)O)o5)CC4)c3c2)cn1",4.15
"CHEMBL3735220","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCCN(C)C)CC3)c2c1",5.77
"CHEMBL513570","COc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C(F)(F)F)c5)o4)cc32)cc1",8.6
"CHEMBL3950215","CCOc1cc(/C=C2\S/C(=N\Cc3ccccc3)NC2=O)ccc1O",7.29
"CHEMBL483465","Cn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc3c(cc21)OCO3",6.15
"CHEMBL490842","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(CCC(=O)O)c21",8.92
"CHEMBL284365","O=c1sn(Cc2ccccc2)c(=O)n1Cc1ccccc1",5
"CHEMBL251393","Brc1cnn2c(NCc3cccnc3)cc(C3CCCCC3)nc12",7.57
"CHEMBL405759","Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1",7.52
"CHEMBL445757","CC(C)Oc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1",4.6
"CHEMBL611357","Cc1c(CC(=O)Cl)csc1C(=O)CCl",5.3
"CHEMBL401303","Clc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1",7.27
"CHEMBL3099836","O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ncccc23)=C1c1cn(Cc2ccccc2)c2ccccc12",5.72
"CHEMBL1080932","Cn1cc(C2=C(N3CCOCC3)C(=O)NC2=O)c2ccccc21",5.09
"CHEMBL355496","O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12",6.76
"CHEMBL3110139","COc1ccccc1-n1ncc2c3c(c4cccn4c21)C(=O)NC3=O",6
"CHEMBL3747661","COc1ccc(CNC(=O)Nc2nc(C)c(C(C)=O)s2)cc1",6.22
"CHEMBL1957949","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4)nc23)cc1",9
"CHEMBL399139","O=C(NCCc1ccccc1)c1ccc(O)c2[nH]c(-c3ccccc3)nc12",6.24
"CHEMBL520147","COc1cc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c2cc1I",6.65
"CHEMBL491859","Cn1cc(C2=C(c3coc4cc(F)c(F)cc34)C(=O)NC2=O)c2ccc3ccccc3c21",6.5
"CHEMBL359486","CN(C)CCCn1nc(C2=C(c3cn(-c4cnc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21",5.41
"CHEMBL3828321","Cc1nc2ccccc2n1CC(=O)NNC(=O)C(=O)c1c[nH]c2ccccc12",7.14
"CHEMBL3091542","COc1cccc(OC)c1[C@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCO1",9.64
"CHEMBL2022415","Br.OCC/N=c1\nc(-c2cccc3ccccc23)n(-c2ccccc2)s1",6.52
"CHEMBL2203564","COc1cnc(COc2ccc(F)cc2C)cc1-c1cc2c([nH]1)CCNC2=O",4.27
"CHEMBL3735095","CCOC(=O)CN1CCC(CNC(=O)c2n[nH]c3ccc(Br)cc23)CC1",6.28
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.27
"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
"CHEMBL1164353","CC(C)CN(C)C(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1",5.17
"CHEMBL3736462","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(OCc5ccccc5)cc4)CC3)c2c1",6.46
"CHEMBL3734895","COc1ccc(-c2ccc3[nH]nc(C(=O)NCC4CCN(Cc5ccc(C(=O)O)o5)CC4)c3c2)cc1",6.52
"CHEMBL25927","CCNC(=O)/N=c1\sn(CC)c(=O)n1-c1ccccc1",4.12
"CHEMBL98153","O=C1Cc2c([nH]c3ccc(Cl)cc23)-c2ccccc2N1",7.62
"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
"CHEMBL284125","CCn1sc(=N)n(-c2ccccc2)c1=O",4.19
"CHEMBL3401125","C[C@@H]1OCCN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@@H]1C",7.5
"CHEMBL332678","CC(=O)OCn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",7.12
"CHEMBL3736196","COc1ccc(CCN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)cc1",6.25
"CHEMBL489421","COc1cccc2c(C3=C(c4cn(C)c5cc(-c6ccc(Cl)cc6)c(F)cc45)C(=O)NC3=O)coc12",5.14
"CHEMBL362030","COc1ccc(-c2cc3c(NC(=O)C4CC4)ncnc3o2)cc1",6.5
"CHEMBL4093930","C[C@@H]1CN(c2ccccn2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",8.39
"CHEMBL2334796","O=C1CC(c2ccc(F)cc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]",4.09
"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
"CHEMBL464381","CC1=C(O)[C@@H](C/C(C)=C/CCC(C)/C=C/C=C(\C)CCCc2ccoc2)OC1=O",5.35
"CHEMBL362558","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2",9.05
"CHEMBL3736449","Cc1ccc(-c2ccc3[nH]nc(C(=O)NCC4CCN(CCc5ccccc5)CC4)c3c2)cn1",7.4
"CHEMBL2064536","N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",7.39
"CHEMBL206659","CS(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1",4.37
"CHEMBL2391117","Fc1cc(F)cc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1",6.71
"CHEMBL111895","CCN(CC)Cc1c(C(=O)NN)nnn1-c1nonc1N",4.77
"CHEMBL347647","O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1ccccc1",6.67
"CHEMBL261690","O=C(Nc1n[nH]c2nc(-c3nccs3)c(Br)cc12)C1CC1",7
"CHEMBL261549","CCCC(=O)Nc1n[nH]c2cnc(-c3ccccc3)cc12",8.15
"CHEMBL346107","O=C1NC(=O)C(N2CCc3ccccc32)=C1c1cccc(Cl)c1",6.34
"CHEMBL158835","CSc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)NC2=O)cc1",6.41
"CHEMBL408019","O=C(Nc1n[nH]c2nc(-c3cccc(O)c3)ccc12)C1CC1",8.1
"CHEMBL2313853","N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1Cl",5.48
"CHEMBL1761791","Nc1nc(Nc2cccnc2)sc1C(=O)c1ccccc1F",7.35
"CHEMBL4877117","Cn1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOCC4)nc32)cn1",6.09
"CHEMBL4204627","O=C1NC(=S)S/C1=C\c1cccc(OCCOc2ccc([N+](=O)[O-])cc2)c1",5.59
"CHEMBL3960209","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]cn1",7.31
"CHEMBL402228","COc1ccccc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1",6.39
"CHEMBL1086640","CCCC(=O)Nc1n[nH]c2cc(C(F)(F)F)ccc12",6.71
"CHEMBL26501","CN(C)C[C@H]1CCn2c(c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)C1",7.7
"CHEMBL361708","NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1",8
"CHEMBL1809113","N#Cc1ccc(F)c(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)c1",7.1
"CHEMBL359808","CN(C)CCCn1nc(C2=C(c3cn(-c4cncc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21",5.89
"CHEMBL524901","c1cnn2ncc(-c3ccnc(NCCCN4CCOCC4)n3)c2c1",4.5
"CHEMBL160876","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1ccc(Cl)c(C(=O)O)c1",6.96
"CHEMBL155967","O=C1NC(=O)C(N2CCc3ccccc32)=C1c1ccccc1Cl",6.47
"CHEMBL260664","O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)c(Cl)cc12)C1CC1",9
"CHEMBL156218","COc1ccc(C2=C(Nc3cccc(C(=O)O)c3)C(=O)NC2=O)cc1",6.67
"CHEMBL352222","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.7
"CHEMBL290436","O=C(O)c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",4.54
"CHEMBL261596","CC(C)C(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12",7.72
"CHEMBL53745","Cn1cc(C2=C(c3cccs3)C(=O)NC2=O)c2ccccc21",7.66
"CHEMBL334555","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCn1cc2c2cccnc21",6.86
"CHEMBL402228","COc1ccccc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1",4.64
"CHEMBL403385","OC12CC3CC(C1)CC(Nc1nc(N[C@H]4CC[C@H](O)CC4)ncc1Br)(C3)C2",6.9
"CHEMBL404565","O=C(O)CCc1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1",7.62
"CHEMBL203571","CCN(CC)c1cc(Nc2ccc(S(N)(=O)=O)cc2)n2ncnc2n1",4.96
"CHEMBL1834119","Nc1c(F)c(NCCc2ccncc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",7
"CHEMBL2386093","O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCC(N4CCCCC4)CC2)CC3)=C1c1coc2ccccc12",9.28
"CHEMBL489422","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21",7.68
"CHEMBL2386088","O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CNCC3)=C1c1coc2ccccc12",8.43
"CHEMBL247271","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCCc1ccc(c(N3CCCC3)n1)CCCCn1cc2c2ccccc21",7.62
"CHEMBL3093047","Cn1c(OCCc2ccccc2)nc(-c2ccncc2)cc1=O",6.7
"CHEMBL3360318","COc1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1",5.15
"CHEMBL78165","Cc1c(-c2ccc(Cl)cc2)[nH]c2nccnc12",5.77
"CHEMBL175956","O=C1NC(=O)C(c2cn(-c3cccnc3)c3ccccc23)=C1c1[nH]nc2ccccc12",6.7
"CHEMBL361348","CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(N[C@H]3CC[C@H](N)CC3)nc12",4.4
"CHEMBL3099838","O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ncccc23)=C1c1cn(CCCN2CCOCC2)c2ccccc12",5.89
"CHEMBL403309","O=C(NCCCN1CCN(c2ccccc2)CC1)c1nc(-c2cccnc2)no1",6.07
"CHEMBL160937","O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cccc(O)c1",6.43
"CHEMBL1802963","Nc1nccc(-c2c[nH]c3c(Br)cccc23)n1",4.65
"CHEMBL260000","NCC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",5.85
"CHEMBL4555253","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3ccoc3)c2)[nH]1",5.44
"CHEMBL4476724","O=C(Nc1cc(-c2[nH]c(Cc3ccccc3)nc2-c2ccc(F)cc2)ccn1)C1CC1",7.23
"CHEMBL4546384","COc1ccc(CNC(=O)Nc2nc3ccc(C(=O)CBr)cc3[nH]2)cc1",6.89
"CHEMBL1630458","O=C1NC(=O)/C(=C/c2ccc(/C=C3/NC(=O)NC3=O)cc2)N1",5.55
"CHEMBL1630483","COc1ccc(Nc2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc1",7.28
"CHEMBL143090","O=C(CCl)c1ccc(Cl)cc1",5.6
"CHEMBL400240","CS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1",6.35
"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
"CHEMBL258721","CC(C)c1nn(-c2c(Cl)cccc2Cl)c2nc(Cc3ccc(OCCO)cc3)[nH]c(=O)c12",6.12
"CHEMBL304172","COc1cccc(-n2ncc3c(N/N=C/c4ccc(NC(C)=O)cc4)ncnc32)c1",7.9
"CHEMBL2312654","Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1",5.11
"CHEMBL2312645","COc1ccccc1CNc1ncc(C(=O)NC2CCN(C)CC2)c(NC2CCCC2)n1",4.52
"CHEMBL38043","COc1ccc(/C=C2\NC(=O)NC2=O)cc1",4.85
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.3
"CHEMBL3401117","Cn1c(N2CCOC(C3CCC3)C2)nc(-c2ccncc2F)cc1=O",7.92
"CHEMBL1088149","COc1ccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c(OC)c1",8.62
"CHEMBL119989","CC(=O)/C=C/c1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2",5.85
"CHEMBL258029","Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cncnc4)no3)C(C)C2)c1",5.58
"CHEMBL3110134","O=C1NC(=O)c2c1c1cnn(-c3ccccc3)c1n1cccc21",5.77
"CHEMBL4165510","O=CN1Cc2cc(F)cc3c(C4=C(c5cnc6ccccn56)C(=O)NC4=O)cn(c23)CC1N1CCCCC1",8.96
"CHEMBL4078869","CC[C@@H]1CN(Cc2ccccc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",7.37
"CHEMBL4065956","C[C@@H]1CN(c2ccncc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",8.42
"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
"CHEMBL1081293","COc1cccc(C2=C(c3cn(C)c4cccc(OC)c34)C(=O)NC2=O)c1",5.89
"CHEMBL4797405","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCOCCn1cc(COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1",7.1
"CHEMBL558982","Br.c1ccc(/N=c2/nc(-c3ccccc3)n(-c3ccccc3)s2)cc1",6.05
"CHEMBL2386098","NCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21",6.94
"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
"CHEMBL4078643","C[C@@H]1CN(S(C)(=O)=O)CCN1c1nc(-c2ccncn2)cc(=O)n1C",7.34
"CHEMBL362814","CN(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",8.8
"CHEMBL4763674","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCOCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",7.13
"CHEMBL4091320","COCCn1cc(-c2ccncc2)c2ccncc21",4.53
"CHEMBL178268","CC(C)COc1cc(Nc2ccc(S(C)(=O)=O)cc2)n2ncc(C(C)C)c2n1",4.92
"CHEMBL118162","N#Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccsc1-3",6.48
"CHEMBL121957","O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2cc(I)ccc2N1",5.66
"CHEMBL26241","CCn1sc(=O)n(Cc2ccccc2)c1=O",5.16
"CHEMBL4092659","CCCCCCCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",5.06
"CHEMBL3401116","CCCCC1CN(c2nc(-c3ccncc3F)cc(=O)n2C)CCO1",7.92
"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
"CHEMBL496779","C=Cc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1",5.5
"CHEMBL328194","COc1cc2c(cc1OC)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2",7.12
"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
"CHEMBL458857","CCOC(=O)Cn1sc(=O)n(-c2ccc(C(=O)OCC)cc2)c1=O",6
"CHEMBL77095","CCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12",5.75
"CHEMBL306692","FC(F)(F)Oc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",6.5
"CHEMBL1957080","CNC(=O)c1ccc(CNC(=O)c2ncoc2-c2ccc(OC)cc2)cc1",6.6
"CHEMBL1957227","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C(F)(F)F)c2)cc1Cl",7
"CHEMBL4081419","CCCCCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.65
"CHEMBL1940981","C[C@H]1COc2c(NCCCn3cccn3)c(F)c(N)c3c(=O)c(C#N)cn1c23",9.07
"CHEMBL549953","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4Cl)nc23)cc1",8.7
"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",4.91
"CHEMBL3410095","O=C1NCc2cc(-c3ccnc(NC(=O)C4CC4)c3)ccc21",7.96
"CHEMBL181031","O=C1NC(=O)C(c2cnc3cccnn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2",9.52
"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
"CHEMBL561066","O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCn2ccnc2)c2ccc(Br)cc12",6.85
"CHEMBL4436862","O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1",6.17
"CHEMBL4072455","Cn1c(N2CCNC(c3ccc(Cl)c(Cl)c3)C2)nc(-c2ccncn2)cc1=O",8.64
"CHEMBL403405","COc1cccc(Nc2nccc(C3=C(c4ccccc4)NN4C=CC=CC34)n2)c1",7.52
"CHEMBL573192","Cc1ccc(-c2ccc3occ(-c4ccc(O)cc4)c3c2)o1",6.75
"CHEMBL316940","O=C1Cc2c([nH]c3ccccc23)-c2cc(Br)ccc2N1",6.7
"CHEMBL99280","C=CCn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",5.4
"CHEMBL317964","Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",6.89
"CHEMBL458210","CCOC(=O)Cn1sc(=O)n(CC(=O)N2CCCCC2)c1=O",6.27
"CHEMBL308430","COc1cccc(-n2ncc3c(N/N=C/c4ccc(O)cc4)ncnc32)c1",7.9
"CHEMBL408732","COc1ccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3n2)cc1",4.64
"CHEMBL4543687","NC(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCc4ccncc4)cc23)cc1",8.35
"CHEMBL98554","O=C1Cc2c([nH]c3cc(Br)ccc23)-c2ccccc2N1",6.85
"CHEMBL325353","Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccncc2)c1CN1CCCCC1",7
"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
"CHEMBL3736455","COc1cncc(-c2ccc3[nH]nc(C(=O)NCC4CCN(CC(=O)O)CC4)c3c2)c1",7.75
"CHEMBL296682","Nc1nccc(-c2c[nH]c3c(Br)ccc(O)c23)n1",5.6
"CHEMBL1824333","COc1ccc(CNC(=O)Nc2nc3ccc(C#N)cc3s2)cc1",6.96
"CHEMBL24073","O=c1sn(-c2ccccc2)c(=S)n1-c1ccccc1",5.1
"CHEMBL1834110","Nc1c(F)c(NC2CCCCC2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",6.22
"CHEMBL182419","O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CCCC1",8.3
"CHEMBL332575","O=C1NC(=O)c2c1c1c3ccccc3ccc1c1[nH]c3ccccc3c21",5.36
"CHEMBL331000","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccc(O)cc2N1",7.75
"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
"CHEMBL1682839","Cn1c(N2CCCCC2)cc(-c2ccncn2)cc1=O",7.21
"CHEMBL3410109","NC(=O)c1cnc(-c2ccnc(NC(=O)C3CC3)c2)cn1",7.52
"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
"CHEMBL1809110","O=c1[nH]cc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3cn[nH]c3)cc12",7.9
"CHEMBL489845","C=CCOc1ccc2c(C3=C(c4cn(C)c5ccc(Br)cc45)C(=O)NC3=O)coc2c1",7.32
"CHEMBL1082235","CCCC(=O)Nc1n[nH]c2cc(Cl)ccc12",6.45
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",6.7
"CHEMBL2391102","CC(=O)Nc1cc(-c2nnc(SCc3ccc(-c4ccccc4C#N)cc3)o2)ccn1",7.77
"CHEMBL256366","O=[N+]([O-])c1cnc(Nc2ccccc2)nc1Nc1ccccc1",5.55
"CHEMBL359135","O=C(CCl)c1cccs1",4.3
"CHEMBL485745","Fc1ccc(-c2nn3ccccc3c2-c2ccncc2)cc1",5.66
"CHEMBL4102484","CCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC=C(C)C)c1=O",5.15
"CHEMBL380331","NS(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1",6.11
"CHEMBL1940986","C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C#N)cn1c23",9
"CHEMBL1099296","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@H](CN)c3ccccc3)cc21",6.72
"CHEMBL423323","COc1ccccc1C1=C(c2cn(CCCNS(N)(=O)=O)c3ncccc23)C(=O)NC1=O",7.7
"CHEMBL23840","Cn1sc(=O)n(-c2ccccc2Br)c1=O",5.22
"CHEMBL77584","Oc1ccccc1-c1cc2[nH]ccnc-2n1",5.19
"CHEMBL98501","Cc1cccc2c3c([nH]c12)-c1ccccc1NC(=O)C3",6.3
"CHEMBL160938","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(Cl)c1",6.35
"CHEMBL260680","CN1CCC(CC(=O)Nc2n[nH]c3nc(-c4cccs4)c(Br)cc23)CC1",7.75
"CHEMBL233553","CNS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=N)NC3=O)o2)cc1",7.1
"CHEMBL444160","O=c1ccc2nccc3c4ccc(O)cc4n1c23",5.17
"CHEMBL4546015","O=C(Nc1cc(-c2[nH]c(SCc3ccccc3)nc2-c2ccc(F)cc2)ccn1)C1CC1",6.64
"CHEMBL1957093","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)c(F)c1",6.4
"CHEMBL3673985","COc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C(F)(F)F)c21",7.92
"CHEMBL362588","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2",8.8
"CHEMBL1630474","CSc1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1",6.07
"CHEMBL559559","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(Cl)cc4Cl)nc23)cc1",7.52
"CHEMBL26515","COc1ccc(-n2c(=O)sn(C)c2=O)cc1",5.7
"CHEMBL1957096","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1N1CCOCC1",5.7
"CHEMBL1957225","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C)c2)cc1Cl",7.5
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.27
"CHEMBL2390958","N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)cc1",6.82
"CHEMBL249531","CCc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12",5.55
"CHEMBL28","O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12",5.72
"CHEMBL1957085","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1",7.1
"CHEMBL1957953","O=C(O)COc1cccc(CCCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(Cl)cc4)nc23)c1",7.51
"CHEMBL257993","Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2C)c1",4.72
"CHEMBL141190","O=C(CCl)c1csc(C(=O)CCl)c1",5.82
"CHEMBL2048672","CN(C)S(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccsc4)nc23)cc1",8.05
"CHEMBL4282621","CCCCNC(=O)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.66
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",6
"CHEMBL3410107","CC(C)Oc1cc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O",8.36
"CHEMBL342402","O=C(CCl)c1cc(Cl)c(Cl)s1",5.6
"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
"CHEMBL367106","O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ccccc23)=C1c1cn(-c2ccc3ccccc3c2)c2ccccc12",5.62
"CHEMBL430694","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cccc2ccccc12",7.51
"CHEMBL99779","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1Cc1ccccc1",5
"CHEMBL181464","CN(C)C(=O)N1CCn2cc(C3=C(c4ccn5ncccc45)C(=O)NC3=O)c3cccc(c32)C1",7.42
"CHEMBL306865","COc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",8.2
"CHEMBL178179","CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(C4CCCC4)cnn23)cc1",4.66
"CHEMBL77211","Brc1ccc(-c2cc3[nH]ccnc-3n2)cc1",5.22
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.47
"CHEMBL4456432","NC(=O)c1ncc(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.33
"CHEMBL101804","O=C(Nc1n[nH]c2nc(-c3ccco3)ccc12)C1CC1",6.85
"CHEMBL259744","CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3ccccc3)cc12",7.66
"CHEMBL1077282","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(C(F)(F)F)cc3)ccc12",4.98
"CHEMBL351334","CN(C1=C(c2ccccc2)C(=O)NC1=O)c1ccccc1",5.58
"CHEMBL160373","COc1cccc(C2=C(Nc3cccc(O)c3)C(=O)NC2=O)c1",6.33
"CHEMBL1630462","FC(F)(F)c1ccc(-c2nnc(Nc3ccccc3)o2)cc1",6.2
"CHEMBL427726","Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)cc1C",6.46
"CHEMBL1077218","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccoc3)cc12",7.52
"CHEMBL359999","COc1cc(Nc2nccc(-c3cnn4ncccc34)n2)cc(OC)c1",7.9
"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
"CHEMBL4451444","O=C(Nc1cc(-c2[nH]c(CO)nc2-c2ccc(F)cc2)ccn1)C1CC1",7.04
"CHEMBL4568120","C=CCOC(=O)c1cc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)ccc1Cl",6.66
"CHEMBL456219","c1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1",6.68
"CHEMBL1834331","Nc1ccc(CCNc2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)cc1",6.05
"CHEMBL2048666","O=C(NCCc1cccc(O)c1)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12",7.85
"CHEMBL399140","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccccc4)nc23)cc1",7.6
"CHEMBL253533","COc1nn(-c2ccccc2)c2nc(Nc3ccc(C(=O)O)cc3)ncc12",6.12
"CHEMBL1940900","C[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(N)=O)cn1c23",7.48
"CHEMBL109977","COc1ccccc1C1=C(c2cn(CCCNC=O)c3ncccc23)C(=O)NC1=O",8.1
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",6.98
"CHEMBL4213199","COc1ccc(CN2C(=O)C(c3cccc4ccccc34)Oc3ccccc32)cc1",5.09
"CHEMBL317657","O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CCN(Cc2ccccc2)C1",7.85
"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
"CHEMBL2022418","Cl.OCC/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1",6.22
"CHEMBL288064","Ic1cccc(CSc2nnc(-c3ccncc3)o2)c1",6.1
"CHEMBL286009","CCCn1sc(=O)n(CC)c1=O",5
"CHEMBL321315","CN1CCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCCOCC1",8.4
"CHEMBL160333","O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(O)c(Cl)c1",7.03
"CHEMBL3093033","Cc1cccc(C(=O)CNc2nc(-c3ccncc3)cc(=O)n2C)c1",7.42
"CHEMBL1801625","O=C(c1ccc(I)cc1)C(Br)Br",5.7
"CHEMBL2048668","CN(C)S(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4)nc23)cc1",7.57
"CHEMBL326971","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccccc1Cl",8
"CHEMBL76942","COc1ccc(-c2[nH]c3nccnc3c2CCCCl)cc1",5.6
"CHEMBL3699445","COc1cc(C2=C(c3cn(CCCNC(=O)C(N)CC(C)C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",6.68
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",6.7
"CHEMBL2062575","CC(=O)Nc1ccc2ccn(-c3cc(NCCCN(C)C)n4ncc(C#N)c4n3)c2c1",5.58
"CHEMBL340935","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2cccnc21",7.77
"CHEMBL253770","O=C1Nc2ccc(Br)cc2/C1=C1/Nc2ccccc2/C1=N\O",8.3
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",7.3
"CHEMBL1630490","O=[N+]([O-])c1ccc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1",6.15
"CHEMBL3401125","C[C@@H]1OCCN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@@H]1C",7.8
"CHEMBL3401129","Cn1c(N2CCO[C@@H]3CCC[C@H]32)nc(-c2ccncc2F)cc1=O",8.38
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.42
"CHEMBL4078207","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC=C(C)C)c1=O",5.11
"CHEMBL3828609","Cc1nc2ccccc2n1CC(=O)NNC(=O)Cc1ccccc1",6.98
"CHEMBL398647","N#CCc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12",5.96
"CHEMBL442802","CC(=O)NCCSc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12",7.47
"CHEMBL4635680","O=C(NCC1CCCOC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.7
"CHEMBL2048671","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4cccs4)nc23)cc1",7.92
"CHEMBL3093031","Cn1c(NCC(=O)c2ccc(F)cc2)nc(-c2ccncc2)cc1=O",7.28
"CHEMBL4452736","COc1cc(CCC(=O)Nc2cc(-c3[nH]c(SCc4ccccc4)nc3-c3ccc(F)cc3)ccn2)cc(OC)c1OC",5.94
"CHEMBL512144","COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1C(F)(F)F",8.24
"CHEMBL573007","Cc1ccc(-c2ccc3occ(-c4ccc(F)cc4)c3c2)o1",6.96
"CHEMBL253769","CC(=O)O/N=C1C(=C2/C(=O)Nc3cc(Cl)c(Cl)cc32)/Nc2ccccc2/1",8.4
"CHEMBL1957231","COc1ccc(-c2ocnc2C(=O)NCc2ccn3ccnc3c2)cc1Cl",8.3
"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
"CHEMBL1938402","c1ccc(Cn2cc(-c3ccc4nccnc4c3)nn2)cc1",5.02
"CHEMBL77697","N#Cc1ccc(-c2cc3[nH]ccnc-3n2)cc1",5.32
"CHEMBL4204473","Cc1ccc(CN2C(=O)C(c3cccc4ccccc34)Oc3ccccc32)cc1",4.3
"CHEMBL1210406","O=C(Nc1ncnc2[nH]c(-c3ccc4ccccc4c3)nc12)C1CC1",6.77
"CHEMBL260231","O=C(Nc1n[nH]c2nc(-c3cccs3)c(Br)cc12)C1CC1",7.41
"CHEMBL3093046","O=c1cc(-c2ccncc2)nc(CCCc2ccccc2)n1Cc1ccccc1",5.66
"CHEMBL1834327","CC1(C)Cn2cc(C(=O)O)c(=O)c3c(N)c(F)c(NCCNc4ccccn4)c(c32)O1",6.36
"CHEMBL2024371","Br.COc1ccc(-c2n/c(=N\CCO)sn2-c2ccccc2)cc1",5.92
"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
"CHEMBL4574237","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CCCC3)c2)[nH]1",6.87
"CHEMBL3652547","Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc(C2CCOCC2)n1",7.52
"CHEMBL3647957","N#Cc1ccc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cn3nc(CNC4CC4)cc23)nc1",7.1
"CHEMBL569046","NS(=O)(=O)c1ccc(Nc2nccc(-c3ccc4ccccc4c3)n2)cc1",6.51
"CHEMBL111005","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccc(F)cc1Cl",8.22
"CHEMBL2048685","COc1ccncc1NC(=O)c1ccnc2[nH]c(-c3ccncc3)nc12",8.7
"CHEMBL44541","Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1",5.7
"CHEMBL3091538","COc1ccc([C@H]2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCO2)cc1",8.54
"CHEMBL4802108","CCCn1cnc(C2C=C(C3=C(c4noc5ccccc45)C(=O)NC3=O)c3ccccc32)c1",9.14
"CHEMBL3911800","O=C1NC(=O)/C(=C/c2ccncc2)S1",5.85
"CHEMBL4088777","Cl.Cn1c(N2CCNC(c3cccc(Br)c3)C2)nc(-c2ccncn2)cc1=O",8.7
"CHEMBL4459001","N=C1NC(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S1",5.75
"CHEMBL561930","O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCn2ccnc2)c2cc(Br)ccc12",6.02
"CHEMBL3410104","COc1cc(-c2ccnc(NC(=O)C3CC3)c2)cnc1C(N)=O",8.15
"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
"CHEMBL347857","O=C1NC(=O)C(c2ccccc2)=C1Nc1cc(Cl)c(O)c(Cl)c1",6.83
"CHEMBL2207943","CN1C(=O)CC(c2cccs2)Sc2ccccc21",3.32
"CHEMBL1809113","N#Cc1ccc(F)c(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)c1",8.3
"CHEMBL1834318","Nc1c(F)c(NCCNc2ccccn2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CCCC1",7.66
"CHEMBL1878704","NC1=NC(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)S1",5.6
"CHEMBL4449662","O=C(CNC(=O)c1ccc2[nH]cc(-c3ccncc3)c2c1)NCCc1c[nH]c2ccccc12",4.47
"CHEMBL142826","O=C(CBr)c1ccc(Br)cc1",6.3
"CHEMBL3410099","O=C(Nc1cc(-c2ccc3cccnc3c2)ccn1)C1CC1",6.62
"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
"CHEMBL1957100","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)nc1Cl",5.5
"CHEMBL259270","O=C(Nc1n[nH]c2nc(-c3ccccc3)c(Br)cc12)C1CC1",7.12
"CHEMBL402902","O=C(O)c1ccc(Nc2ncc([N+](=O)[O-])c(NC34CC5CC(CC(O)(C5)C3)C4)n2)cc1",8.52
"CHEMBL254582","Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)C(C)C2)c1",6.7
"CHEMBL130774","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCOCCOCCn1cc2c2ccccc21",7.29
"CHEMBL599224","CC(=O)N1CCC(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)CC1",7.55
"CHEMBL597754","CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nc1-2",6.45
"CHEMBL3099839","O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ncccc23)=C1c1cn(CCCn2ccnc2)c2ccccc12",6.17
"CHEMBL4206546","O=C1NC(=S)S/C1=C\c1cccc(OCCOc2ccccc2)c1",5.26
"CHEMBL4210913","O=C1N/C(=N\c2ccccc2Cl)S/C1=C/C=C/c1ccccc1",5.22
"CHEMBL4212059","Nc1n[nH]c(Nc2ccccc2)c1-c1nc2ccccc2s1",5.22
"CHEMBL4462480","Nc1nccc(-c2cccc(F)c2)c1/N=C/c1ccnc(NC(=O)C2CC2)c1",6.05
"CHEMBL1630482","COc1ccc(Nc2nnc(-c3ccc(Cl)cc3)o2)cc1",6.27
"CHEMBL4521500","CC(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCCc4ccccn4)cc23)cc1",8.86
"CHEMBL4537545","N=C1NC(=O)/C(=C\c2ccc(-c3ccccc3Cl)o2)S1",6.25
"CHEMBL346551","O=C1NC(=O)C(c2ccccc2)=C1Nc1ccccc1",6.28
"CHEMBL2048663","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccoc4)nc23)cc1",9
"CHEMBL4747992","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC1CCN(Cc2ccc(F)cc2)CC1",7.79
"CHEMBL66453","COc1cccc(-n2ncc3c(N/N=C/c4cccc(S(C)(=O)=O)c4)ncnc32)c1",8.4
"CHEMBL4461695","NC(=O)c1nc(-c2ccc(F)c(C(F)(F)F)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.1
"CHEMBL4576003","Cc1nc(-c2cccs2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.16
"CHEMBL4214903","Cc1cc2c(cc1Br)NC(=O)/C2=N\NC(N)=S",5.22
"CHEMBL4458096","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC(=O)C3)c2)[nH]1",6.74
"CHEMBL4455711","Cc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.28
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.05
"CHEMBL3735986","O=C(O)c1coc(CN2CCC(CNC(=O)c3n[nH]c4ccc(-c5cccc(F)c5F)cc34)CC2)n1",8.22
"CHEMBL302969","COc1cccc(-n2ncc3c(N/N=C(\C)c4ccncc4)ncnc32)c1",7.2
"CHEMBL403233","O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@@H]21",4.99
"CHEMBL4633136","O=C(NC1CCS(=O)(=O)C1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.85
"CHEMBL4449746","O=C(/C=C/c1cnc2[nH]cc(-c3ccncc3)c2c1)NCc1ccncc1",8.56
"CHEMBL2048665","O=C(Nc1cccnc1)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12",8.1
"CHEMBL3763944","COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)ccc1O",6.05
"CHEMBL4590543","O=C(CCCNC(=S)Nc1ccc2c(c1)C(=O)NC2=O)NO",5.01
"CHEMBL4641105","CCc1ccc(-n2cc(CSC3=NC(c4ccccc4)CC(=O)N3C)nn2)cc1",7.03
"CHEMBL4632385","Cc1ccc2[nH]nc(C(=O)NCC3CCN(C(=O)Nc4ccccc4)CC3)c2c1",6.19
"CHEMBL4286639","CCOC(=O)c1cccc(NC(=O)Nc2nc3c(s2)CC(N2C(=O)c4ccccc4C2=O)CC3)c1",5.28
"CHEMBL4278287","COc1ccc2nc3c(c(NCCCNC(=O)c4sc(-c5ccnc(NC(=O)C6CC6)c5)nc4OC)c2c1)CCCC3",7.19
"CHEMBL1230134","COc1ccc(-n2cnc3ccc(-c4n[nH]c(=S)o4)cc32)cc1",8.64
"CHEMBL1940982","C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",6.82
"CHEMBL489407","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)c(Cl)cc21",6.74
"CHEMBL490861","Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(C#N)ccc21",7.88
"CHEMBL4640465","Nc1cc(-c2cn(-c3ccccc3)c3cnccc23)ccn1",5.71
"CHEMBL1254896","Cc1[nH]c2ccccc2c1C1=C(NCCc2ccc(F)cc2)C(=O)N(C)C1=O",7.28
"CHEMBL4637462","CN1C(=O)CC(c2ccccc2)N=C1SCc1cn(-c2cccc([N+](=O)[O-])c2)nn1",6.82
"CHEMBL3892099","CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(N4CCOCC4)cc4ccccc34)cnc2N)CC1",5.51
"CHEMBL253272","C1=CC2C(c3ccnc(Nc4ccccc4)n3)=CNN2C=C1",6.82
"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
"CHEMBL4076461","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1C.Cl",7.58
"CHEMBL4752822","CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)Nc5cccc(C(F)(F)F)c5)CO[C@H]34)n2)cc1",5.25
"CHEMBL4755365","CCNC(=O)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(OC)cc4)n3)CO[C@H]12",6.93
"CHEMBL4846517","COc1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12",6.84
"CHEMBL3735681","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCNS(C)(=O)=O)CC3)c2c1",6
"CHEMBL4064706","CCCCCCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.93
"CHEMBL4759253","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccccc2F)CC1",6.58
"CHEMBL4289709","CCCN(C(=O)Nc1cccc(C(=O)OCC)c1)C1CCc2nc(NCc3ccc(C(=O)OC)cc3)sc2C1",4.87
"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
"CHEMBL405145","O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)ccc12)C1CC1",8.1
"CHEMBL247067","CN(C)c1cc2cc(n1)CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2",8.15
"CHEMBL257979","Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cncnc4)no3)CC2)cc1C",5.46
"CHEMBL4436958","O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C/c1ccco1",4.89
"CHEMBL3735613","CCOC(=O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)o1",6.58
"CHEMBL1682842","COc1ccccc1CCNc1cc(-c2ccncn2)cc(=O)n1C",7.76
"CHEMBL4443821","O=C(/C=C/c1cnc2[nH]cc(-c3ccc(F)cc3)c2c1)NCc1ccncc1",7.64
"CHEMBL3735755","Cc1ccc2[nH]nc(C(=O)NCC3CCN(CC(=O)Nc4ccccc4)CC3)c2c1",6.19
"CHEMBL360340","COc1ccc(-c2cc3c(NC(=O)C4CCCCC4)ncnc3o2)cc1",5.74
"CHEMBL198058","O=C(Nc1ccccc1)Nc1[nH]nc2nnc(-c3ccccc3)c(-c3ccccc3)c12",5.13
"CHEMBL4278749","Cc1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.7
"CHEMBL4067532","Cn1c(N2CCNC(c3cccc(Cl)c3)C2)nc(-c2ccncn2)cc1=O",8.96
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",5.75
"CHEMBL277294","O=C1NC(=O)c2ccccc21",4.69
"CHEMBL398498","CC(=O)NC1=NC(=O)/C(=C2\CCNC(=O)c3c2cc(Br)n3C(C)=O)N1",6.89
"CHEMBL552265","Cn1cc(C2=C(c3cn(CCCN4CCOCC4)c4ccccc34)C(=O)NC2=O)c2ncccc21",6.12
"CHEMBL3736035","COc1ccc(-c2ccc3[nH]nc(C(=O)NCC4CCN(Cc5ccc(C(=O)O)o5)CC4)c3c2)cn1",7.68
"CHEMBL4063206","COc1cccc(N2CCN(c3nc(-c4ccncn4)cc(=O)n3C)[C@H](C)C2)c1",9.7
"CHEMBL4095172","Cn1c(N2CCNC(c3ccccc3Br)C2)nc(-c2ccncc2)cc1=O",7.89
"CHEMBL4794527","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCn1cc(COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1",7.33
"CHEMBL4791065","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCOCCOCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",7.16
"CHEMBL4760288","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCc1cn(CCNc2c3c(nc4ccccc24)CCCC3)nn1",7.19
"CHEMBL4476843","O=C(Nc1cc(-c2[nH]c(-c3ccco3)nc2-c2ccc(F)cc2)ccn1)C1CC1",6.81
"CHEMBL3735347","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4noc(C(N)=O)n4)CC3)c2c1",6.51
"CHEMBL4080483","Cn1c(N2CCNC(c3ccc(Cl)cc3)C2)nc(-c2ccncc2)cc1=O",8.18
"CHEMBL3647955","N#Cc1sc(NC2CCCN(c3nc(-c4ccc(Cl)cc4Cl)cn4nc(C(=O)O)cc34)C2)nc1N",8.52
"CHEMBL4442468","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)c2)[nH]1",6.09
"CHEMBL3647952","CN1CCN(CCNC(=O)c2cc3c(NCCNc4ccc(C#N)cn4)nc(-c4ccc(Cl)cc4Cl)cn3n2)CC1",7.52
"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
"CHEMBL3763264","O=C(/C=C(O)/C=C/c1ccc(OCc2cccc(F)c2)cc1)/C=C/c1ccc(OCc2cccc(F)c2)cc1",4.77
"CHEMBL3093040","O=c1cc(-c2ccncc2)nc(Cc2ccccc2)[nH]1",5.89
"CHEMBL3890986","Nc1ncc(-c2ncccc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1CCC(N)CC1",5.26
"CHEMBL4456961","COc1ccccc1-c1nc(C(N)=O)[nH]c1-c1ccnc(NC(=O)C2CC2)c1",6.58
"CHEMBL405759","Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1",7.52
"CHEMBL4644518","COc1ccc(NC(=O)c2ccc(NC3=C(c4ccccc4)C(=O)NC3=O)cc2)cc1",6.92
"CHEMBL4070626","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1C(C)=O",5.82
"CHEMBL4556827","C#CC(=O)c1ccc2nc(NC(=O)NCc3ccc(OC)cc3)[nH]c2c1",5.61
"CHEMBL4440139","O=C1Nc2ccccc2C12CC2c1ccccn1",5.91
"CHEMBL4796925","C[C@H](CO)n1cnnc1-c1cccc(NC(=O)Nc2cc3ccccn3n2)n1",6.55
"CHEMBL4761660","CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(C(F)(F)F)cc5)c4)no3)cc2)cc1",5.83
"CHEMBL4781117","O=C(NCCCNc1c2c(nc3ccccc13)CCCC2)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CC1",6.99
"CHEMBL4868141","Nc1ncc(-c2ccc(NS(=O)(=O)C3CC3)cc2OC2CCCCC2)cc1-c1ccc2c(c1)CCNC2=O",4.05
"CHEMBL4643920","COCc1cncc(-c2ccc3[nH]nc(C(=O)NCC4CCOCC4)c3c2)c1",8.22
"CHEMBL3647954","CCOC(=O)c1cc2c(N3CCCC(Nc4nc(N)c(C(C)=O)s4)C3)nc(-c3ccc(Cl)cc3Cl)cn2n1",8.1
"CHEMBL4645337","CC(C)n1cc(C2=C(c3cccc(NC(=O)CF)c3)C(=O)NC2=O)c2cccnc21",7.77
"CHEMBL4579826","CC(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCc4ccncc4)cc23)cc1",8.85
"CHEMBL4864059","O=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1",6.64
"CHEMBL103006","COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC)cc2)cc1",4.82
"CHEMBL4748212","O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)c1",5.08
"CHEMBL4759305","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccc(OC(F)(F)F)cc1",5.06
"CHEMBL4873680","O=Cc1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12",6.4
"CHEMBL4865061","O=C(Nc1cncc(OCC2CCN(Cc3ccccc3F)CC2)c1)c1ccnc(NC(=O)C2CC2)c1",7.11
"CHEMBL4060722","CCCCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.53
"CHEMBL564033","Cn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",6.47
"CHEMBL4076026","CCCCCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.72
"CHEMBL4291453","CCOC(=O)c1cccc(NC(=O)Nc2nc3c(s2)CC(NC(=O)Nc2cccc(C(=O)OCC)c2)CC3)c1",5.6
"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
"CHEMBL4173598","O=C1NC(=O)/C(=C/c2cc3ccccc3nc2Cl)S1",5.21
"CHEMBL3982723","CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)CC1",5.51
"CHEMBL140061","O=C(CBr)c1ccc(Cl)cc1",6
"CHEMBL157141","O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1ccc(O)c(Cl)c1",6.82
"CHEMBL348505","O=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(C(=O)O)c1",6.54
"CHEMBL158208","COc1ccc(C2=C(Nc3cccc(Cl)c3)C(=O)NC2=O)cc1",6.81
"CHEMBL347632","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(C(=O)O)c1",6.73
"CHEMBL4791286","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCc1cn(-c2c3c(nc4ccccc24)CCCC3)nn1",7.29
"CHEMBL4748741","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",6.06
"CHEMBL3894571","COC(=N)c1nc2ccc3ncnc(Nc4ccc(OC)cc4F)c3c2s1",6.84
"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
"CHEMBL4084151","O=C1NC(=O)C(c2cn(CCC3N=CC=N3)c3ccccc23)=C1c1noc2ccccc12",9.14
"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
"CHEMBL4294290","O=C(NCc1ccc(Br)cc1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.6
"CHEMBL4294291","O=C(NC1CCCCC1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.5
"CHEMBL4753139","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccccc2F)CC1",7.85
"CHEMBL4872690","Cc1ccccc1CN1CCC(CNC(=O)c2cncc(NC(=O)c3ccnc(NC(=O)C4CC4)c3)c2)CC1",6.8
"CHEMBL412142","Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1",8
"CHEMBL4791654","CC(C)(C)c1ccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)cc1",6.25
"CHEMBL4861930","OC1(c2ccccc2)CSC(=S)N1Cc1ccncc1",6.43
"CHEMBL1231352","CN(C)c1nc2ccc1CCCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2",8.52
"CHEMBL4751581","COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)Nc5cc(OC)cc(OC)c5)CO[C@H]34)n2)cc1",6.38