"Molecule ChEMBL ID","Smiles","pIC50"
"CHEMBL2158866","CCN(CC)S(=O)(=O)c1cc(Nc2nccc(-c3ccnc(-c4ccc(NC(=O)NC)cc4)c3)n2)ccc1Cl",6.48
"CHEMBL1957084","COc1ccc(-c2ocnc2C(=O)NCc2cccnc2)cc1",6.6
"CHEMBL1099290","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CN(C)C)cc21",6.43
"CHEMBL1084683","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(OC(F)(F)F)cc3)ccc12",5.26
"CHEMBL1086427","CCCC(=O)Nc1n[nH]c2c(F)c(Cl)c(-c3ccccc3)cc12",8.22
"CHEMBL293542","COc1cccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c1",7.05
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.04
"CHEMBL26101","CCn1sc(=O)n(CC)c1=S",4.7
"CHEMBL328627","CCn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",5.82
"CHEMBL1085918","CCCC(=O)Nc1n[nH]c2cc(-c3cccnc3)ccc12",4.96
"CHEMBL261052","CCCC(=O)Nc1n[nH]c2ncc(-c3ccc(-c4ccccc4)cc3)cc12",6.07
"CHEMBL470567","Clc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1",6.55
"CHEMBL250145","Brc1cnn2c(NCc3cccnc3)cc(-c3ccco3)nc12",6.51
"CHEMBL1957098","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cn1",5.7
"CHEMBL333829","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cccs1",7.51
"CHEMBL360534","O=C(Nc1ncnc2oc(-c3ccccc3)cc12)C1CC1",6.77
"CHEMBL2334789","O=C1CC(c2ccccc2)Sc2ccccc2N1Cc1ccccc1Br",4.13
"CHEMBL2386090","O=C1NC(=O)C(c2cn3c4c(cccc24)CN(C(=O)c2cnccn2)CC3)=C1c1coc2ccccc12",9.7
"CHEMBL126077","O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12",7.66
"CHEMBL1801611","O=C(CI)c1ccc(Br)cc1",5.52
"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
"CHEMBL142327","Cc1ccsc1C(=O)CCl",4.12
"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
"CHEMBL3735220","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCCN(C)C)CC3)c2c1",5.77
"CHEMBL336961","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1",7.75
"CHEMBL4066990","Cl.Cn1c(N2CCNC(c3ccccc3F)C2)nc(-c2ccncc2)cc1=O",7.96
"CHEMBL112564","CN(C)Cc1c(-c2n[nH]c(-c3ccncc3)n2)nnn1-c1nonc1N",5.16
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",6.7
"CHEMBL451857","Fc1cccc(CNc2nnc(-c3ccc4c(c3)CCO4)o2)c1",6.48
"CHEMBL513570","COc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C(F)(F)F)c5)o4)cc32)cc1",8.6
"CHEMBL470380","Fc1cccc(CCc2nnc(-c3ccc4c(c3)CCO4)o2)c1",6.47
"CHEMBL471430","COc1ccc(CSc2nnc(-c3ccc4occc4c3)o2)cc1C(F)(F)F",8.31
"CHEMBL483465","Cn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc3c(cc21)OCO3",6.15
"CHEMBL250369","CC(C)c1cc(NCc2cccnc2)n2ncc(Br)c2n1",6.38
"CHEMBL105477","CN1CCOCCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1",8.22
"CHEMBL121543","O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2cc(CC#CO)ccc2N1",6.7
"CHEMBL251393","Brc1cnn2c(NCc3cccnc3)cc(C3CCCCC3)nc12",7.57
"CHEMBL260138","N#CCCc1ccc2c(c1)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2",7
"CHEMBL156987","O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(Cl)c(C(=O)O)c1",6.8
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.7
"CHEMBL412142","Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1",8.15
"CHEMBL342402","O=C(CCl)c1cc(Cl)c(Cl)s1",5.6
"CHEMBL445757","CC(C)Oc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1",4.6
"CHEMBL2022417","Br.CCCCCc1n/c(=N\Cc2cccnc2)sn1-c1ccccc1",6.1
"CHEMBL1682849","COc1ccccc1C1CCN(c2cc(-c3ccncn3)cc(=O)n2C)CC1",7.29
"CHEMBL1080932","Cn1cc(C2=C(N3CCOCC3)C(=O)NC2=O)c2ccccc21",5.09
"CHEMBL1082153","Cn1cc(C2=C(c3cccc(NCC(O)CO)c3)C(=O)NC2=O)c2cc(Cl)ccc21",9.4
"CHEMBL2386092","O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCCCC2)CC3)=C1c1coc2ccccc12",8.72
"CHEMBL399139","O=C(NCCc1ccccc1)c1ccc(O)c2[nH]c(-c3ccccc3)nc12",6.24
"CHEMBL490639","Cn1cc(C2=C(c3coc4cc(OCC5CC5)ccc34)C(=O)NC2=O)c2cc(F)c(Cl)cc21",5.89
"CHEMBL3827724","COc1ccc(C(=O)CCC(=O)NNC(=O)Cn2c(C)nc3ccccc32)cc1",6.25
"CHEMBL3828352","Cc1nc2ccccc2n1Cc1nnc(NC2CCCCC2)s1",6.39
"CHEMBL3091542","COc1cccc(OC)c1[C@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCO1",9.64
"CHEMBL326208","COc1ccccc1C1=C(c2cn(CCCNS(C)(=O)=O)c3ncccc23)C(=O)NC1=O",7.85
"CHEMBL1684800","COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)c2N)cc1",8.56
"CHEMBL2203559","COc1cnc(COc2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O",5.95
"CHEMBL596583","Cc1occc1-c1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1",6.68
"CHEMBL66170","COc1cccc(-n2ncc3c(N/N=C/c4ccccc4)ncnc32)c1",8
"CHEMBL231950","C/C(=C1/SC(=N)NC1=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1",6.37
"CHEMBL3298402","CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(-c3ccncc3)cn21",5.34
"CHEMBL284125","CCn1sc(=N)n(-c2ccccc2)c1=O",4.19
"CHEMBL422714","O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.24
"CHEMBL332678","CC(=O)OCn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",7.12
"CHEMBL362558","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2",9.15
"CHEMBL2071609","N#Cc1ccc2nc(Nc3ccc(-c4ccccc4)cc3)[nH]c2c1",4.51
"CHEMBL4283032","Cc1ccc(CNC(=O)c2ccc(C3CC(=O)N(Cc4ccccc4[N+](=O)[O-])c4ccccc4S3)cc2)cc1",4.75
"CHEMBL3091536","Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncn2)cc1=O",7.92
"CHEMBL1630464","CS(=O)(=O)c1ccc(-c2nnc(Nc3ccccc3)o2)cc1",6.36
"CHEMBL257834","CC(C)(C)CN1CCC(NC(=O)c2csc(NC(=O)c3ccc4cc5n(c4c3)C3(CCC3)CNC5=O)n2)CC1",6.04
"CHEMBL2180881","COc1cc(C2=C(c3c[nH]c4cccnc34)C(=O)NC2=O)cc(OC)c1OC",6.67
"CHEMBL3736449","Cc1ccc(-c2ccc3[nH]nc(C(=O)NCC4CCN(CCc5ccccc5)CC4)c3c2)cn1",7.4
"CHEMBL2391117","Fc1cc(F)cc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1",6.71
"CHEMBL158835","CSc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)NC2=O)cc1",6.41
"CHEMBL1834315","Nc1c(F)c(NCCNc2ccccn2)cc2c1c(=O)c(C(=O)O)cn2C1CC1",7.89
"CHEMBL306498","CCCCc1c(-c2ccc(OC)cc2)[nH]c2nccnc12",6.04
"CHEMBL2313853","N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1Cl",5.48
"CHEMBL95477","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cccc(O)c2N1",5.37
"CHEMBL3185148","Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]",9.22
"CHEMBL1086638","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(N)cc3)ccc12",7.12
"CHEMBL495696","N#Cc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1",8
"CHEMBL569998","Cc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1",6.7
"CHEMBL590109","NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21",5.89
"CHEMBL3922494","COc1ccc(/C=C2\S/C(=N\Cc3ccccc3)NC2=O)cc1OC",7.35
"CHEMBL3410105","COc1cc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O",7.66
"CHEMBL359808","CN(C)CCCn1nc(C2=C(c3cn(-c4cncc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21",5.89
"CHEMBL95827","COc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",5.66
"CHEMBL156808","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1ccc(O)cc1",6.5
"CHEMBL352222","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.7
"CHEMBL1080901","Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]",9.25
"CHEMBL334555","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCn1cc2c2cccnc21",6.86
"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
"CHEMBL140061","O=C(CBr)c1ccc(Cl)cc1",6
"CHEMBL1630488","COc1ccc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1",8.15
"CHEMBL233554","CN(C)CCNS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=N)NC3=O)o2)cc1",6.29
"CHEMBL250714","O=C(NCc1ccccc1)c1ccc(O)c2[nH]c(-c3ccccc3)nc12",6.06
"CHEMBL256518","c1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1",6.2
"CHEMBL175956","O=C1NC(=O)C(c2cn(-c3cccnc3)c3ccccc23)=C1c1[nH]nc2ccccc12",6.7
"CHEMBL1834118","Nc1c(F)c(NCCNc2cccc3ccccc23)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",7.33
"CHEMBL254794","Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)cc1",5.88
"CHEMBL160829","COc1ccc(C2=C(Nc3cccc(O)c3)C(=O)NC2=O)cc1",6.32
"CHEMBL4566059","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)CN3CCCC3=O)c2)[nH]1",6.9
"CHEMBL3752684","NC1=NC(c2ccc(F)cc2)NC(=O)N1",4.83
"CHEMBL1802963","Nc1nccc(-c2c[nH]c3c(Br)cccc23)n1",4.65
"CHEMBL407003","CCCC(=O)Nc1n[nH]c2ncc(-c3ccccc3Cl)cc12",7.57
"CHEMBL346371","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccccc1",6.85
"CHEMBL1084692","Cc1ccc(-c2ccc3c(NC(=O)CCC(=O)O)n[nH]c3c2)cc1",4.77
"CHEMBL311228","CC(C)n1cnc2/c(=N/c3cccc(Cl)c3)nc(NCCO)[nH]c21",7.52
"CHEMBL363058","CC(C)OC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",7.82
"CHEMBL111620","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ncc(C(F)(F)F)cc1Cl",7.58
"CHEMBL2386089","O=C1NC(=O)C(c2cn3c4c(cc(Br)cc24)CNCC3)=C1c1coc2ccccc12",7.94
"CHEMBL2386094","O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCOCC2)CC3)=C1c1coc2ccccc12",10.89
"CHEMBL3736476","COC(=O)c1coc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)n1",6.44
"CHEMBL2022416","Br.Cc1n/c(=N\Cc2cccnc2)sn1-c1ccccc1",6.22
"CHEMBL254758","Cc1cc(C)cc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c1",6.05
"CHEMBL260928","O=C(Nc1n[nH]c2cc(-c3ccsc3)ccc12)C1CC1",6.48
"CHEMBL410319","CCCC(=O)Nc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",6.2
"CHEMBL303630","COc1cccc(-n2ncc3c(N/N=C/c4ccc(N)cc4)ncnc32)c1",8.6
"CHEMBL3091546","Cn1c(N2CCOC(c3ccccc3)C2)nc(-c2ccncc2)cc1=O",7.29
"CHEMBL1940252","CC(=O)N1CC[C@@H](Nc2cncc(C(=O)c3cn(C(C)C)c4ncnc(N)c34)n2)[C@H]1c1ccc(F)cc1",6.47
"CHEMBL120941","NCC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",4.39
"CHEMBL361708","NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1",8
"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
"CHEMBL4100927","CCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.13
"CHEMBL449063","O=c1sn(-c2ccccc2)c(=O)n1CCCl",6.26
"CHEMBL3110134","O=C1NC(=O)c2c1c1cnn(-c3ccccc3)c1n1cccc21",5.77
"CHEMBL4065624","COc1ccccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl",8.74
"CHEMBL558982","Br.c1ccc(/N=c2/nc(-c3ccccc3)n(-c3ccccc3)s2)cc1",6.05
"CHEMBL3410097","O=C1NCCOc2cc(-c3ccnc(NC(=O)C4CC4)c3)ccc21",8.33
"CHEMBL4079704","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2n(CC)c1=O",5.61
"CHEMBL2048658","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccccc4)nc23)cc1",7.85
"CHEMBL4073198","COCCn1cc(NC(=O)c2csc(-c3nncn3C(C)C)n2)cn1",6.34
"CHEMBL4084855","COc1ccc(N2CCN(c3nc(-c4ccncn4)cc(=O)n3C)[C@H](C)C2)cc1",10
"CHEMBL1630448","COc1ccc(/C=C2\SC(=O)NC2=O)cc1S(=O)(=O)O",6.27
"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
"CHEMBL316512","O=C1Cc2c([nH]c3cc(Cl)cc(Cl)c23)-c2ccccc2N1",5.3
"CHEMBL156153","O=C1NC(=O)C(N2CCc3ccccc32)=C1c1cccc([N+](=O)[O-])c1",6.79
"CHEMBL351342","CSc1ccc(NC2=C(c3ccc(Cl)cc3)C(=O)NC2=O)cc1",6.28
"CHEMBL345801","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cccc(Cl)c1",7.16
"CHEMBL4632671","COc1ccc(C2=C(Nc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)C(=O)NC2=O)cc1",6.72
"CHEMBL2203565","COc1cnc(COc2cc(F)c(F)cc2C)cc1-c1cc2c([nH]1)CCNC2=O",4.42
"CHEMBL178268","CC(C)COc1cc(Nc2ccc(S(C)(=O)=O)cc2)n2ncc(C(C)C)c2n1",4.92
"CHEMBL2386107","COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)cnc21",7.6
"CHEMBL2386099","NCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)ccc21",7.39
"CHEMBL1095366","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(O)cc3)cc12",7.1
"CHEMBL496779","C=Cc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1",5.5
"CHEMBL1957943","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(Cc4ccccc4)nc23)cc1",5.8
"CHEMBL328194","COc1cc2c(cc1OC)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2",7.12
"CHEMBL307941","Clc1ccc(C2(c3cc4[nH]ccnc-4n3)CC2)cc1",6
"CHEMBL3911190","O=C(CNC(=O)c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",5.84
"CHEMBL4101984","C[C@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1Cc1ccccc1",6.11
"CHEMBL4080891","Cn1c(N2CCNC(c3cccc(Cl)c3)C2)nc(-c2ccncc2)cc1=O",8.27
"CHEMBL1957080","CNC(=O)c1ccc(CNC(=O)c2ncoc2-c2ccc(OC)cc2)cc1",6.6
"CHEMBL6291","Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21",8.55
"CHEMBL3410094","O=C1NCCc2cc(-c3ccnc(NC(=O)C4CC4)c3)ccc21",8.62
"CHEMBL1940979","C[C@H]1COc2c(NCCCc3ccccc3)c(F)c(N)c3c(=O)c(C#N)cn1c23",8.85
"CHEMBL1957095","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1-c1ccncc1",4.4
"CHEMBL40004","Clc1ccccc1CSc1nnc(-c2ccncc2)o1",4.92
"CHEMBL185922","O=C(Nc1ncnc2oc(-c3ccc(F)cc3)cc12)C1CCCC1",6.66
"CHEMBL512208","O=c1sn(CCc2ccccc2)c(=O)n1Cc1ccc(F)cc1",5.73
"CHEMBL258259","Nc1ncnc2oc(-c3cccnc3)c(-c3ccc(NC(=O)c4cccc(F)c4)cc3)c12",5.8
"CHEMBL552470","Cn1cc(C2=C(c3cn(CCCO)c4ccccc34)C(=O)NC2=O)c2ncccc21",5.94
"CHEMBL561929","COc1ccc2c(c1)c(C1=C(n3ccc4ncccc43)C(=O)NC1=O)cn2CCCn1ccnc1",6.32
"CHEMBL561066","O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCn2ccnc2)c2ccc(Br)cc12",6.85
"CHEMBL576183","COc1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",7.27
"CHEMBL1272116","CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1",5.02
"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
"CHEMBL50498","Nc1nccc(-c2c[nH]c3cccc(O)c23)n1",5.89
"CHEMBL573192","Cc1ccc(-c2ccc3occ(-c4ccc(O)cc4)c3c2)o1",6.75
"CHEMBL573933","Cc1ccc(-c2ccc3occ(-c4ccc(C(C)O)cc4)c3c2)o1",6.8
"CHEMBL121492","N#CCCc1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2",7.48
"CHEMBL329505","O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2ccccc2N1",7.52
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.7
"CHEMBL26616","CCn1c(=S)n(C)s/c1=N\c1cccnc1",5
"CHEMBL67733","Cc1ccccc1-n1ncc2c(N/N=C/c3ccncc3)ncnc21",6.8
"CHEMBL261883","O=C(Nc1n[nH]c2nc(-c3ccccc3)c(Cl)cc12)C1CC1",6.63
"CHEMBL496162","CC(C)Oc1ccc2c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)cnn2n1",6.07
"CHEMBL77002","COc1cc(OC)cc(-c2cc3[nH]ccnc-3n2)c1",4.22
"CHEMBL156807","COc1ccc(C2=C(Nc3ccccc3)C(=O)NC2=O)cc1",6.41
"CHEMBL434484","CSc1ccc(NC2=C(c3ccccc3)C(=O)NC2=O)cc1",6.39
"CHEMBL3735984","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)c2c1",6.19
"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
"CHEMBL1077258","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(SC)cc3)ccc12",5.14
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.04
"CHEMBL489410","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(O)c21",7.26
"CHEMBL3734924","COc1ncccc1-c1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)O)o4)CC3)c2c1",6.44
"CHEMBL3735529","CCOC(=O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)o1",6.48
"CHEMBL3699446","COc1cc(C2=C(c3cn(CCCO)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",8.7
"CHEMBL1092134","O=C(Nc1ccccc1)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12",6.57
"CHEMBL4460479","Cc1ccc(-c2ccnc(N)c2/N=C/c2ccnc(NC(=O)C3CC3)c2)cc1",5.9
"CHEMBL4550261","Nc1ncc(-c2ccc(F)cc2)cc1NC(=O)c1ccnc(NC(=O)C2CC2)c1",6.62
"CHEMBL1738953","O=c1[nH]cc(-c2ccc(O)cc2)c2sc(-c3ccncc3)cc12",6.9
"CHEMBL331783","O=C1Cc2c([nH]c3ncccc23)-c2ccccc2N1",5.26
"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
"CHEMBL2024368","Br.CCOC(=O)C/N=c1\nc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)s1",6
"CHEMBL340259","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2ccccc21",6.66
"CHEMBL3401123","C[C@@H]1CN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@H](C)CO1",6.34
"CHEMBL403404","Cc1ccc(Cl)cc1Nc1nccc(C2=CNN3C=CC=CC23)n1",4.97
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",6.66
"CHEMBL458636","CCOC(=O)Cn1sc(=O)n(-c2cccc(C(=O)OCC)c2)c1=O",6.33
"CHEMBL1809107","O=c1[nH]cc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3ccncc3)cc12",7.2
"CHEMBL1809107","O=c1[nH]cc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3ccncc3)cc12",5.9
"CHEMBL1077260","CCCC(=O)Nc1n[nH]c2cc(Cc3ccccc3)ccc12",5.38
"CHEMBL559040","CN(C)CCCn1cc(C2=C(n3ccc4ncccc43)C(=O)NC2=O)c2ccccc21",4.87
"CHEMBL253956","O=C1OC(Nc2ncc3nnn(-c4ccccc4)c3n2)c2ccccc21",7.64
"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
"CHEMBL1096636","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCCCN)cc21",4.52
"CHEMBL562023","Cn1cc(C2=C(c3cc(Cl)ccc3Cl)C(=O)NC2=O)c2ccccc21",8.15
"CHEMBL157258","O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.03
"CHEMBL251885","COCCn1cc(-c2ccnc(Nc3cccc(OC)c3)n2)c2cccnc21",5.66
"CHEMBL233553","CNS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=N)NC3=O)o2)cc1",7.1
"CHEMBL565612","CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1",6.06
"CHEMBL4536012","CCc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.46
"CHEMBL3673985","COc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C(F)(F)F)c21",7.92
"CHEMBL362814","CN(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",8.8
"CHEMBL1809112","COc1ncc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3ccncc3)cc12",5
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",8.05
"CHEMBL1630478","O=[N+]([O-])c1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1",6.09
"CHEMBL6291","Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21",8.55
"CHEMBL1957099","COc1ncc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl",7.2
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.27
"CHEMBL2062577","CC(=O)N(C)c1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1",5.85
"CHEMBL254155","OC12CC3CC(C1)CC(n1nnc4cnc(N[C@H]5CC[C@H](O)CC5)nc41)(C3)C2",6.13
"CHEMBL340935","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2cccnc21",7.77
"CHEMBL1210175","c1ccc(Nc2ncnc3[nH]c(-c4ccccc4)nc23)cc1",7.8
"CHEMBL69526","C(=N/Nc1ncnc2c1cnn2-c1cccc(NCC2CC2)c1)\c1ccncc1",5.7
"CHEMBL1957089","COc1cccc(-c2ocnc2C(=O)NCc2ccncc2)c1",5.6
"CHEMBL1957085","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1",7.1
"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
"CHEMBL141190","O=C(CCl)c1csc(C(=O)CCl)c1",5.82
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.05
"CHEMBL3093052","Cn1c(N(CCCCCN)CCc2ccccc2)nc(-c2ccncc2)cc1=O",6.82
"CHEMBL3891139","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCN1CCOCC1",7.34
"CHEMBL3410107","CC(C)Oc1cc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O",8.36
"CHEMBL3398205","O=C1NC(=O)C(c2nnc3ccccn23)=C1c1cn(CCCN2CCOCC2)c2ccccc12",6.7
"CHEMBL3398190","O=C1NC(=O)C(c2nnc3ccccn23)=C1c1c[nH]c2ccccc12",6.32
"CHEMBL497398","Oc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1",4.6
"CHEMBL513354","CCN(CC)Cc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1",7.1
"CHEMBL252672","Oc1ccc2[nH]c3c(C4=C[C@@]5(O)CC/C=C\CCCCN6CCC4[C@]4(C[C@@H]7/C=C\CCCCN7[C@@H]54)C6)nccc3c2c1",4.78
"CHEMBL100312","CC(C)(C)OC(=O)n1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",5.64
"CHEMBL2391130","N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1",6.65
"CHEMBL382607","N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)n3ncnc3n2)CC1",4.3
"CHEMBL362814","CN(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",7.92
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",8.68
"CHEMBL3401131","Cn1c(N2CCO[C@@H]3CCCC[C@H]32)nc(-c2ccncc2F)cc1=O",8.43
"CHEMBL66292","COc1cccc(-n2ncc3c(N/N=C/c4ccc(S(C)(=O)=O)cc4)ncnc32)c1",8.6
"CHEMBL4519757","Cc1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)cc1Cl",5.89
"CHEMBL101804","O=C(Nc1n[nH]c2nc(-c3ccco3)ccc12)C1CC1",6.85
"CHEMBL1095038","CCCC(=O)Nc1n[nH]c2cc(-c3cc(F)cc(F)c3)ccc12",5.54
"CHEMBL1077282","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(C(F)(F)F)cc3)ccc12",4.98
"CHEMBL405384","NC(c1ccc(Cl)cc1)C1CCN(c2ncnc3[nH]ccc23)CC1",5.12
"CHEMBL523586","NC[C@H](Cc1cccc(F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1",4.7
"CHEMBL347580","COc1ccc(C2=C(N3CCc4ccccc43)C(=O)NC2=O)cc1",6.16
"CHEMBL349810","COc1cccc(C2=C(Nc3ccc(Cl)c(C(=O)O)c3)C(=O)NC2=O)c1",7.07
"CHEMBL3735890","COc1ccc2c(c1C(C)N1CCNCC1)O/C(=C\c1n[nH]c3ncccc13)C2=O",8.21
"CHEMBL2048675","Cc1ccncc1NC(=O)c1ccnc2[nH]c(N3CCC(c4ccccc4)C3)nc12",7.52
"CHEMBL523435","COc1cccc2c(C3=C(c4cn(C)c5cc(I)c(F)cc45)C(=O)NC3=O)coc12",6.61
"CHEMBL3943352","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",6.45
"CHEMBL359999","COc1cc(Nc2nccc(-c3cnn4ncccc34)n2)cc(OC)c1",7.9
"CHEMBL470565","COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1",6.66
"CHEMBL120497","O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC(S)=Nc1ccccc1-3",6.22
"CHEMBL362588","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2",8.7
"CHEMBL2048660","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4F)nc23)cc1",8.7
"CHEMBL2048667","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4)nc23)cc1",7.36
"CHEMBL2048682","CCOc1ccncc1NC(=O)c1ccnc2[nH]c(-c3cccnc3)nc12",8.52
"CHEMBL399140","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccccc4)nc23)cc1",7.6
"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
"CHEMBL2391132","N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)c1",7.08
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.14
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",7.7
"CHEMBL396614","N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)c(Cl)c3)o2)S1",7.85
"CHEMBL407374","CCCC(=O)Nc1n[nH]c2ncccc12",5.63
"CHEMBL75680","CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12",6.19
"CHEMBL3736215","O=C(NCC1CCN(CCc2ccccc2)CC1)c1n[nH]c2ccc(-c3ccccc3F)cc12",6.95
"CHEMBL2334790","Cc1ccccc1CN1C(=O)CC(c2ccccc2)Sc2ccccc21",4.12
"CHEMBL65884","COc1cccc(-n2ncc3c(N/N=C/c4ccc(F)cc4)ncnc32)c1",8.1
"CHEMBL2391126","COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1",6.9
"CHEMBL331190","COc1cc2c(cc1OC)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2",7.89
"CHEMBL306347","Clc1ccc(-c2[nH]c3nccnc3c2CC2CCCCC2)cc1",5.1
"CHEMBL257821","O=C(NCCCN1CCN(c2ccccc2)CC1)c1nc(-c2ccncc2)no1",5.3
"CHEMBL1957095","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1-c1ccncc1",5.9
"CHEMBL396327","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCc1ccc(c(N3CCCC3)n1)CCCn1cc2c2ccccc21",7.52
"CHEMBL3735176","COc1ccncc1-c1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)O)o4)CC3)c2c1",8
"CHEMBL3651966","C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1",5.89
"CHEMBL6246","O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23",5.12
"CHEMBL3652540","Cc1nc(C2CCCCC2)nc(Nc2n[nH]c3ncc(F)cc23)c1C",7.89
"CHEMBL3398201","CCCCn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccccc21",7.16
"CHEMBL63414","COc1cccc(-n2nc(C(C)C)c3c(N/N=C/c4ccncc4)ncnc32)c1",7.5
"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
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",7.64
"CHEMBL119932","N#Cc1ccc2c(c1)-c1[nH]c3ccccc3c1CC(=O)N2",5.89
"CHEMBL319467","NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1",7.4
"CHEMBL2312652","CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1",4.52
"CHEMBL340935","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2cccnc21",7.77
"CHEMBL3901073","Nc1ncc(-c2ncccc2OC(F)(F)F)nc1C(=O)Nc1ncccc1N1CCC(N)(CO)CC1",5.89
"CHEMBL4452731","COc1ccc(CNC(=O)Nc2nc3ccc(C(C)=O)cc3[nH]2)cc1",6.58
"CHEMBL4075648","Clc1cnccc1-c1c[nH]c2cnccc12",5.02
"CHEMBL48082","Nc1nccc(-c2c[nH]c3ccccc23)n1",4.83
"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
"CHEMBL2037482","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O",5.55
"CHEMBL3401129","Cn1c(N2CCO[C@@H]3CCC[C@H]32)nc(-c2ccncc2F)cc1=O",8.38
"CHEMBL3398199","COc1ccc2c(c1)c(C1=C(c3nnc4ccccn34)C(=O)NC1=O)cn2C",6.03
"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
"CHEMBL4071797","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(C)c1=O",5.14
"CHEMBL3828150","COc1ccccc1Nc1nnc(Cn2c(C)nc3ccccc32)s1",6.74
"CHEMBL293191","COc1cccc(-n2ncc3c(N/N=C/c4ccc(OCc5ccc(F)cc5)cc4)ncnc32)c1",5.6
"CHEMBL4514599","COC(=O)Nc1ccc2c(c1)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)N2",6.46
"CHEMBL4454448","Nc1ncc(-c2ccncc2)cc1/N=C/c1ccnc(NC(=O)C2CC2)c1",7.42
"CHEMBL513576","Fc1cccc(SCc2nnc(-c3ccc4c(c3)CCO4)o2)c1",6.17
"CHEMBL582893","COC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",5.14
"CHEMBL4472601","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccccn1",6.78
"CHEMBL1957956","O=C(NCCCn1ccnc1)c1ccc(O)c2[nH]c(-c3ccc(F)c(Cl)c3)nc12",8.52
"CHEMBL1834115","Nc1c(F)c(NCCCCc2ccccc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",6.54
"CHEMBL1938402","c1ccc(Cn2cc(-c3ccc4nccnc4c3)nn2)cc1",5.02
"CHEMBL260231","O=C(Nc1n[nH]c2nc(-c3cccs3)c(Br)cc12)C1CC1",7.41
"CHEMBL3827219","Cc1ccccc1CC(=O)NNC(=O)Cn1c(C)nc2ccccc21",7.04
"CHEMBL4287484","O=C(NCc1ccco1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.57
"CHEMBL4862811","O=C(NC1CCN(Cc2ccccc2)CC1)c1cncc(NC(=O)c2ccnc3[nH]ccc23)c1",5.17
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.54
"CHEMBL343821","O=C(CCl)c1cscc1Cl",4.6
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",6.42
"CHEMBL4640019","O=C(NCC1CCOCC1)c1n[nH]c2ccc(-c3cncc(CO)c3)cc12",8.4
"CHEMBL361708","NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1",8
"CHEMBL414128","O=C1CCCN2[C@@H](CC1)C[C@]13CN4CCCC/C=C\CC[C@](O)(C=C(c5nccc6c5[nH]c5c(OS(=O)(=O)c7ccc(Br)cc7)cccc56)C1CC4)[C@H]23",4.64
"CHEMBL3398191","Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccccc21",6.81
"CHEMBL4064819","CCCCCCCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.75
"CHEMBL318208","Cn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",6.4
"CHEMBL4474740","Cc1nc(-c2ccc(F)c(F)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.23
"CHEMBL2048685","COc1ccncc1NC(=O)c1ccnc2[nH]c(-c3ccncc3)nc12",8.7
"CHEMBL564450","COc1cc(C2=C(c3cn(CCN4CCN(C)CC4)c4ccccc34)C(=O)NC2=O)c2occc2c1",9.85
"CHEMBL44541","Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1",5.7
"CHEMBL1650951","CC(C)(O)C(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1",8.52
"CHEMBL3652546","Cc1cc(Nc2n[nH]c3ccc(F)cc23)nc(C2CCOCC2)n1",6.7
"CHEMBL4802108","CCCn1cnc(C2C=C(C3=C(c4noc5ccccc45)C(=O)NC3=O)c3ccccc32)c1",9.14
"CHEMBL3398192","Cc1cccc2c(C3=C(c4nnc5ccccn45)C(=O)NC3=O)cn(C)c12",6.98
"CHEMBL4068965","C[C@@H]1CN(C)CCN1c1nc(-c2ccncn2)cc(=O)n1C",7.66
"CHEMBL4075525","CCOc1ccccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl",7.6
"CHEMBL4100923","Cn1c(N2CCNC(c3ccc(Cl)c(Cl)c3)C2)nc(-c2ccncc2)cc1=O",8.37
"CHEMBL4459001","N=C1NC(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S1",5.75
"CHEMBL158559","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cccc(O)c1",6.63
"CHEMBL68450","COc1cccc(-n2nc(C)c3c(N/N=C/c4ccncc4)ncnc32)c1",8
"CHEMBL183171","O=C(Nc1ncnc2oc(-c3ccc(Cl)cc3)cc12)C1CCCC1",6.26
"CHEMBL1809113","N#Cc1ccc(F)c(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)c1",8.3
"CHEMBL4294709","NC(=O)c1ccccc1CN1C(=O)CC(c2ccc(C(=O)NCc3ccccc3)cc2)Sc2ccccc21",4
"CHEMBL1082151","Cn1cc(C2=C(c3cccc(NCCCO)c3)C(=O)NC2=O)c2ccccc21",9
"CHEMBL521871","CN(C)CC(O)COc1ccc(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)cc1",6.16
"CHEMBL597754","CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nc1-2",6.45
"CHEMBL1669588","O=C1OCC(Cc2ccc(O)c(O)c2)=C1c1cc(O)cc(O)c1",5.65
"CHEMBL3408213","Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1",6.16
"CHEMBL394683","O=C1Nc2ccccc2/C1=N/NC(=O)c1ccccc1O",4.74
"CHEMBL4176856","CCNC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1",6.55
"CHEMBL4521500","CC(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCCc4ccccn4)cc23)cc1",8.86
"CHEMBL2048663","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccoc4)nc23)cc1",9
"CHEMBL4746226","CC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)c1",5.66
"CHEMBL4633141","O=C(NC1CCOC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",6.89
"CHEMBL99037","O=C1Cc2c([nH]c3ccc(F)cc23)-c2ccccc2N1",7.1
"CHEMBL4515584","Nc1ncc(-c2ccccc2)cc1NC(=O)c1ccnc(NC(=O)C2CC2)c1",6.83
"CHEMBL1957100","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)nc1Cl",6.4
"CHEMBL183038","O=C(Nc1ncnc2oc(-c3ccccc3)cc12)C1CCCC1",7.64
"CHEMBL66453","COc1cccc(-n2ncc3c(N/N=C/c4cccc(S(C)(=O)=O)c4)ncnc32)c1",8.4
"CHEMBL464381","CC1=C(O)[C@@H](C/C(C)=C/CCC(C)/C=C/C=C(\C)CCCc2ccoc2)OC1=O",5.72
"CHEMBL4461695","NC(=O)c1nc(-c2ccc(F)c(C(F)(F)F)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.1
"CHEMBL2048659","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4)nc23)cc1",8.4
"CHEMBL4561291","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CCC3)c2)[nH]1",6.88
"CHEMBL4458096","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC(=O)C3)c2)[nH]1",6.74
"CHEMBL3735837","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(O)cc4)CC3)c2c1",6.4
"CHEMBL4098364","COc1ccc2c(-c3ccnc(N)c3)c[nH]c2c1",4.9
"CHEMBL3928145","Nc1ncc(-c2nc(N3CCOCC3)ccc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1C[C@@H]2CC[C@H](C1)[C@H]2N",5
"CHEMBL4639781","Fc1ccccc1-n1cc(CSc2nnc(Cn3c(C(F)(F)F)nc4ccccc43)o2)nn1",6.57
"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
"CHEMBL4583030","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1cccnc1",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
"CHEMBL495751","CCN(CC)CCNC(=O)c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1",7.7
"CHEMBL287731","CS(=O)(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12",5.45
"CHEMBL1089723","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccco3)cc12",7.85
"CHEMBL142826","O=C(CBr)c1ccc(Br)cc1",6.3
"CHEMBL2203554","COc1cnc(CCc2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O",4.59
"CHEMBL4442898","O=C(C/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",5.42
"CHEMBL1254896","Cc1[nH]c2ccccc2c1C1=C(NCCc2ccc(F)cc2)C(=O)N(C)C1=O",7.28
"CHEMBL4632910","COc1cc2c(CNC3CCN(S(C)(=O)=O)CC3)cc3c(c2cc1OC)C(=O)NC3=O",6.44
"CHEMBL4640300","COc1ccc(-c2cc(=O)c3c(OC)c([C@H]4O[C@H](C(=O)N[C@@H](C)C(F)(F)F)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3o2)cc1OC",6.23
"CHEMBL4453072","Cc1nc(-c2ccc(O)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.05
"CHEMBL4100916","O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",6.09
"CHEMBL404488","CS(=O)(=O)Nc1ccc(-c2c(-c3cccnc3)oc3ncnc(N)c23)cc1",6.32
"CHEMBL4646033","COc1ccc(-c2cc(=O)c3c(OC)c([C@H]4O[C@H](C(=O)N[C@H](C)C(F)(F)F)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3o2)cc1OC",5.64
"CHEMBL3954062","CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3OC(F)(F)F)cnc2N)CC1",5.68
"CHEMBL4095848","C[C@@H]1CN(c2cccc(F)c2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",9.3
"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
"CHEMBL4846517","COc1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12",6.84
"CHEMBL4161007","Cc1ccc2ncc(C3=C(c4cn5c6c(cccc46)CN(C=O)C(N4CCCCC4)C5)C(=O)NC3=O)n2c1",8.28
"CHEMBL4207133","CSc1cc(-c2ccccc2)nc2[nH]nc(N)c12",4.89
"CHEMBL4204838","O=C1C(c2cccc3ccccc23)Oc2cc3c(cc2N1Cc1ccc(F)cc1)OCO3",5.09
"CHEMBL4638321","O=C(NCC1CCOCC1)c1n[nH]c2ccc(-c3cccnc3)cc12",7.66
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",7.64
"CHEMBL4751438","Cc1cccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)c1",6.03
"CHEMBL3931871","O=C(NCC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1n[nH]c2ccccc12",5.14
"CHEMBL40022","c1ccc(CCSc2nnc(-c3ccncc3)o2)cc1",4.54
"CHEMBL4074837","CCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2[nH]c1=O",5.05
"CHEMBL2048684","COc1ccncc1NC(=O)c1ccnc2[nH]c(-c3cccc(Cl)c3)nc12",8.7
"CHEMBL160586","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(Cl)c(C(=O)O)c1",7.55
"CHEMBL160598","COc1ccc(C2=C(Nc3ccc(SC)cc3)C(=O)NC2=O)cc1",6.61
"CHEMBL261720","Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F",6.85
"CHEMBL4744440","O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccs4)n3)CO[C@H]12",5.39
"CHEMBL3971275","O=C(CNC(=O)c1cnc2[nH]cc(C(=O)c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",4.8
"CHEMBL4093852","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(F)ccc2[nH]c1=O",5.24
"CHEMBL4443821","O=C(/C=C/c1cnc2[nH]cc(-c3ccc(F)cc3)c2c1)NCc1ccncc1",7.64
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.58
"CHEMBL4556527","N#Cc1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCc4ccncc4)cc23)cc1",7.2
"CHEMBL277294","O=C1NC(=O)c2ccccc21",4.69
"CHEMBL464381","CC1=C(O)[C@@H](C/C(C)=C/CCC(C)/C=C/C=C(\C)CCCc2ccoc2)OC1=O",5.35
"CHEMBL557647","O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCCn2ccnc2)c2ccccc12",6.07
"CHEMBL3661033","Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc(-c2ccccc2)c1C",7.7
"CHEMBL122899","O=c1[nH]c(=O)c2cc[nH]c2[nH]1",6.16
"CHEMBL3735882","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCN4C[C@H](C)O[C@H](C)C4)CC3)c2c1",5.85
"CHEMBL3735293","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCC(=O)O)CC3)c2c1",6.16
"CHEMBL3736122","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccc(OC)cc4)cc23)CC1",6.25
"CHEMBL4792749","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1cccc(C(F)(F)F)c1",5.58
"CHEMBL4462530","CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1",6.61
"CHEMBL4851835","O=C(NCC1CCN(Cc2ccccc2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1",6.52
"CHEMBL4749972","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",7.15
"CHEMBL4450851","COc1cc(/C=C2\C(=O)Nc3ccc(NC(C)=O)cc32)cc(OC)c1OC",6.63
"CHEMBL4635819","Cc1ccc(-n2cc(CSC3=NC(c4ccccc4)CC(=O)N3C)nn2)cc1C",7.09
"CHEMBL68397","C(=N/Nc1ncnc2c1cnn2-c1nccs1)\c1ccncc1",7.4
"CHEMBL3735603","COc1ccncc1-c1ccc2[nH]nc(C(=O)NCC3CCN(CCc4ccccc4)CC3)c2c1",7.7
"CHEMBL1682852","COc1ccccc1[C@@H]1CN(c2cc(-c3ccncn3)cc(=O)n2C)CCO1",5.82
"CHEMBL4087402","COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl",9.05
"CHEMBL361196","O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CC1",8.3
"CHEMBL4637474","O=C(CSc1nnc(Cn2c(C(F)(F)F)nc3ccccc32)o1)Nc1ccc(F)cc1",6.7
"CHEMBL3647955","N#Cc1sc(NC2CCCN(c3nc(-c4ccc(Cl)cc4Cl)cn4nc(C(=O)O)cc34)C2)nc1N",8.52
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.4
"CHEMBL3699443","COc1cc(C2=C(c3cn(CCCOC(=O)C(N)CC(C)C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",6.87
"CHEMBL4648941","FC(F)(F)c1nc2ccccc2n1Cc1nnc(SCc2cn(-c3cccnc3)nn2)o1",6.82
"CHEMBL3763264","O=C(/C=C(O)/C=C/c1ccc(OCc2cccc(F)c2)cc1)/C=C/c1ccc(OCc2cccc(F)c2)cc1",4.77
"CHEMBL4213175","COc1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1",8.47
"CHEMBL3401121","C[C@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C",7.64
"CHEMBL4090889","COc1cccc2c(-c3ccnc(N)n3)c[nH]c12",4.8
"CHEMBL4077010","Cn1cc(-c2ccncc2)c2ccncc21",5.32
"CHEMBL3091547","Cn1c(N2CCOC(c3ccc(F)cc3)C2)nc(-c2ccncc2)cc1=O",7.57
"CHEMBL4065818","COc1ccccc1N1CCN(c2nc(-c3ccncn3)cc(=O)n2C)[C@H](C)C1",9.1
"CHEMBL103009","COc1ccc(C(=O)CBr)cc1",6
"CHEMBL4452170","O=C(Cc1ccc(F)cc1)Nc1cc(-c2[nH]c(SCc3ccccc3)nc2-c2ccc(F)cc2)ccn1",5.82
"CHEMBL4777926","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCc1cn(-c2c3c(nc4ccccc24)CCCC3)nn1",7.08
"CHEMBL490355","O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)ccc21",5.71
"CHEMBL4868141","Nc1ncc(-c2ccc(NS(=O)(=O)C3CC3)cc2OC2CCCCC2)cc1-c1ccc2c(c1)CCNC2=O",4.05
"CHEMBL4853675","O=C(NCCC1CCN(Cc2cccc(Cl)c2)CC1)c1cncc(NC(=O)c2cccc(NC(=O)C3CC3)c2)c1",6.82
"CHEMBL4645337","CC(C)n1cc(C2=C(c3cccc(NC(=O)CF)c3)C(=O)NC2=O)c2cccnc21",7.77
"CHEMBL4744911","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCc1cn(CCNc2c3c(nc4ccc(OC)cc24)CCCC3)nn1",7.84
"CHEMBL4204814","Cc1ccc2c(c1Br)/C(=N/NC(N)=S)C(=O)N2",5.61
"CHEMBL4472277","O=C(CNC(=O)c1cnc2[nH]cc(-c3ccncc3)c2c1)NCCc1c[nH]c2ccccc12",6
"CHEMBL260163","O=C(Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12)C1CC1",7
"CHEMBL4864059","O=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1",6.64
"CHEMBL326688","CN(C)CCCn1cc(C2=C(c3cccc4ccccc34)C(=O)NC2=O)c2cccnc21",6.85
"CHEMBL4779478","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCc1cn(CCNc2c3c(nc4ccccc24)CCCC3)nn1",7.68
"CHEMBL3735215","O=C(O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(-c5cccc(F)c5F)cc34)CC2)o1",7.92
"CHEMBL4064706","CCCCCCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.93
"CHEMBL1809122","O=c1[nH]cc(-c2cccc3cccnc23)c2sc(-c3ccncc3)cc12",6.5
"CHEMBL4798419","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1",7.21
"CHEMBL4759230","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC(C)(C)C",6.78
"CHEMBL4634867","O=C(NCC1CCOC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.58
"CHEMBL4787873","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1O",7.96
"CHEMBL4293899","COC(=O)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.46
"CHEMBL4795876","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2cccc(F)c2)CC1",7.58
"CHEMBL4291453","CCOC(=O)c1cccc(NC(=O)Nc2nc3c(s2)CC(NC(=O)Nc2cccc(C(=O)OCC)c2)CC3)c1",5.6
"CHEMBL4204286","O=C1NC(=O)N(c2ccccc2)/C1=C/Nc1ccc(C(=O)O)cc1",5.46
"CHEMBL290147","Nc1noc2ncc(-c3ccccc3)cc12",4.64
"CHEMBL255915","Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c1",5.97
"CHEMBL4792670","O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccco4)n3)CO[C@H]12",5.53
"CHEMBL1336","CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1",5.08
"CHEMBL347632","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(C(=O)O)c1",6.73
"CHEMBL156684","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1ccc(O)c(Cl)c1",6.76
"CHEMBL4747475","O=C(O)CCCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1",5.48
"CHEMBL4777194","CC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)cc1",5.99
"CHEMBL412142","Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1",8.15
"CHEMBL3894571","COC(=N)c1nc2ccc3ncnc(Nc4ccc(OC)cc4F)c3c2s1",6.84
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",7.27
"CHEMBL4787336","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCC#Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O",7.56
"CHEMBL3410089","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(N)=O",7.76
"CHEMBL4084151","O=C1NC(=O)C(c2cn(CCC3N=CC=N3)c3ccccc23)=C1c1noc2ccccc12",9.14
"CHEMBL4873162","O=C(NCC1CCN(Cc2ccccc2)CC1)c1n[nH]c2ccc(-c3cccnc3)cc12",7.02
"CHEMBL4855714","O=C(Nc1cncc(OC2CCN(Cc3ccccc3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1",6.13
"CHEMBL2386747","COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1",6.66
"CHEMBL4754192","O=C(NCCCNc1c2c(nc3ccccc13)CCCC2)c1sc(-c2ccnc(NC(=O)C3CCC3)c2)nc1OCC1CC1",7.09
"CHEMBL2177142","COc1cc(C2=C(c3c[nH]c4ccncc34)C(=O)NC2=O)cc(OC)c1OC",7.3
"CHEMBL4279567","CS(=O)(=O)Nc1ccccc1CN1C(=O)CC(c2ccc(C(=O)NCc3cccc(Cl)c3)cc2)Sc2ccccc21",4.77
"CHEMBL428690","CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1",5.93
"CHEMBL4216137","O=C1C(c2cccc3ccccc23)Oc2ccccc2N1Cc1ccc(F)cc1",5.27
"CHEMBL4851865","Cc1cccc(CN2CCC(CNC(=O)c3cncc(NC(=O)c4ccnc(NC(=O)C5CC5)c4)c3)CC2)c1",6.7
"CHEMBL4860979","CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c(F)c1",4.02
"CHEMBL4785368","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccc(F)c(Cl)c1",4.72
"CHEMBL4791654","CC(C)(C)c1ccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)cc1",6.25
"CHEMBL366259","Cc1ccccc1Nc1nccc(-c2cnn3ncccc23)n1",5.2
"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
"CHEMBL412142","Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1",8.31
"CHEMBL4747992","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC1CCN(Cc2ccc(F)cc2)CC1",8.52
"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