"Molecule ChEMBL ID","Smiles","pIC50"
"CHEMBL66004","COc1cc(/C=N/Nc2ncnc3[nH]ncc23)ccc1O",5.5
"CHEMBL335357","O=C(CCl)c1cc(Br)cs1",5.52
"CHEMBL1957087","O=C(NCc1ccncc1)c1ncoc1-c1ccc(C(F)(F)F)cc1",5.2
"CHEMBL1957084","COc1ccc(-c2ocnc2C(=O)NCc2cccnc2)cc1",6.6
"CHEMBL1938953","Clc1ccc(-n2cc(-c3ccncc3)nn2)cc1",5.96
"CHEMBL1092802","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3cccnc3)cc12",6.83
"CHEMBL142824","Cc1ccc(C(=O)CBr)cc1",5.6
"CHEMBL25829","CCn1sc(=O)n(CC)c1=O",4.6
"CHEMBL328627","CCn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",5.82
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.32
"CHEMBL253748","O=C(O)c1ccc(Nc2ncc([N+](=O)[O-])c(NC34CC5CC(CC(C5)C3)C4)n2)cc1",7.58
"CHEMBL3699444","COc1cc(C2=C(c3cn(CCOC(=O)C(N)CC(C)C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",7.92
"CHEMBL3661031","Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc(-c2ccccc2Cl)c1",7.52
"CHEMBL140045","O=C(CCl)c1ccc(Cl)s1",5
"CHEMBL595061","CCOC(=O)c1sc(SC(C)=O)cc1O",4.6
"CHEMBL575021","Cc1ccc(-c2ccc3occ(-c4ccc([S@@+](C)[O-])cc4)c3c2)o1",6.85
"CHEMBL360534","O=C(Nc1ncnc2oc(-c3ccccc3)cc12)C1CC1",6.77
"CHEMBL3093041","O=c1cc(-c2ccncc2)nc(CCc2ccccc2)[nH]1",5.05
"CHEMBL490860","Cn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc(I)ccc21",6.75
"CHEMBL3735079","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cnccc4OC)cc23)CC1",7.35
"CHEMBL2071613","Cc1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1",4.52
"CHEMBL142327","Cc1ccsc1C(=O)CCl",4.12
"CHEMBL1834323","C[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",7.36
"CHEMBL3735347","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4noc(C(N)=O)n4)CC3)c2c1",6.31
"CHEMBL142826","O=C(CBr)c1ccc(Br)cc1",6.3
"CHEMBL336961","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1",7.75
"CHEMBL4078439","CCCCCCCCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.73
"CHEMBL4095479","COc1ccc2c(-c3ccnc(N)n3)c[nH]c2c1",5.1
"CHEMBL4089702","Cn1c(N2CCNC(c3ccccc3Br)C2)nc(-c2ccncn2)cc1=O",8.37
"CHEMBL112564","CN(C)Cc1c(-c2n[nH]c(-c3ccncc3)n2)nnn1-c1nonc1N",5.16
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",6.7
"CHEMBL471430","COc1ccc(CSc2nnc(-c3ccc4occc4c3)o2)cc1C(F)(F)F",8.31
"CHEMBL461261","Cn1cnc2ccc(-c3nnc(SCc4cccc(C(F)(F)F)c4)o3)cc21",8.03
"CHEMBL572779","CC(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",7
"CHEMBL1630455","COc1ccc(CCN2COc3c([C@@H](C)CCC=C(C)C)ccc(C)c3C2)cc1OC",5.9
"CHEMBL361708","NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1",8
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.73
"CHEMBL2071614","CC(C)(O)c1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1",4.22
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL257980","Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2nc(-c3cncnc3)no2)CC1",5.46
"CHEMBL445757","CC(C)Oc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1",4.6
"CHEMBL596006","O=C(CBr)c1sc(Br)cc1Br",6
"CHEMBL1682849","COc1ccccc1C1CCN(c2cc(-c3ccncn3)cc(=O)n2C)CC1",7.29
"CHEMBL431933","Cn1cc(C2=C(c3ccccc3Cl)C(=O)NC2=O)c2ccccc21",8.44
"CHEMBL430574","O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1",7
"CHEMBL2386092","O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCCCC2)CC3)=C1c1coc2ccccc12",8.72
"CHEMBL368248","O=C1NC(=O)C(c2cn3c4c(cccc24)CNCC3)=C1c1coc2ccccc12",8.38
"CHEMBL3735527","C/C=C/C(=O)NCCCN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",5.82
"CHEMBL3091542","COc1cccc(OC)c1[C@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCO1",9.64
"CHEMBL2024370","Br.COc1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2ccccc2)cc1",5.92
"CHEMBL1682840","Cn1c(N2CCOCC2)cc(-c2ccncn2)cc1=O",6.63
"CHEMBL2203559","COc1cnc(COc2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O",5.95
"CHEMBL3763318","COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(C)cc2)ccc1O",5.68
"CHEMBL66170","COc1cccc(-n2ncc3c(N/N=C/c4ccccc4)ncnc32)c1",8
"CHEMBL3410100","O=C(Nc1cc(-c2ccc3ccncc3c2)ccn1)C1CC1",7.13
"CHEMBL3735579","COC(=O)c1csc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)n1",6.89
"CHEMBL3734895","COc1ccc(-c2ccc3[nH]nc(C(=O)NCC4CCN(Cc5ccc(C(=O)O)o5)CC4)c3c2)cc1",6.52
"CHEMBL3938724","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1ccccn1",7.72
"CHEMBL98153","O=C1Cc2c([nH]c3ccc(Cl)cc23)-c2ccccc2N1",7.62
"CHEMBL428596","O=C(O)c1ccc(Nc2ncc(C3C=NN=N3)c(Nc3ccccc3)n2)cc1",5.93
"CHEMBL422714","O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.24
"CHEMBL3734776","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCCN4C[C@H](C)O[C@H](C)C4)CC3)c2c1",5.68
"CHEMBL489421","COc1cccc2c(C3=C(c4cn(C)c5cc(-c6ccc(Cl)cc6)c(F)cc45)C(=O)NC3=O)coc12",5.14
"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
"CHEMBL2064536","N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",7.39
"CHEMBL111895","CCN(CC)Cc1c(C(=O)NN)nnn1-c1nonc1N",4.77
"CHEMBL6291","Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21",7.42
"CHEMBL261518","O=C(CCCN1CCOCC1)Nc1n[nH]c2nnc(-c3ccccc3)cc12",8.3
"CHEMBL261127","CCCC(=O)Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12",6.16
"CHEMBL435045","CN(C1=C(c2ccc(Cl)cc2)C(=O)NC1=O)c1ccccc1",5.64
"CHEMBL1801632","CC(=O)C1=C(c2c[nH]c3ccccc23)C(=O)NC1=O",5.35
"CHEMBL1940904","Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CCO2",6.6
"CHEMBL408019","O=C(Nc1n[nH]c2nc(-c3cccc(O)c3)ccc12)C1CC1",8.1
"CHEMBL74015","c1csc(-c2cc3[nH]ccnc-3n2)c1",5.92
"CHEMBL95477","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cccc(O)c2N1",5.37
"CHEMBL3763264","O=C(/C=C(O)/C=C/c1ccc(OCc2cccc(F)c2)cc1)/C=C/c1ccc(OCc2cccc(F)c2)cc1",4.77
"CHEMBL402228","COc1ccccc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1",6.39
"CHEMBL259271","CCN1CCN(CCCCC(=O)Nc2n[nH]c3nnc(-c4ccccc4)cc23)CC1",8.3
"CHEMBL4067909","CC(=O)N1CCN(c2nc(-c3ccncn3)cc(=O)n2C)[C@H](C)C1",7.31
"CHEMBL1809110","O=c1[nH]cc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3cn[nH]c3)cc12",6.4
"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
"CHEMBL523735","NC(=O)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1",7.7
"CHEMBL347134","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.04
"CHEMBL308454","C(=N/Nc1ncnc2c1cnn2-c1ccncc1)\c1ccncc1",8.5
"CHEMBL259141","NC1CCN(c2ncnc3[nH]ccc23)CC1",4.82
"CHEMBL75680","CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12",5.82
"CHEMBL1162963","CN(C)c1nc2ccc1CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CC2",8.52
"CHEMBL334555","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCn1cc2c2cccnc21",6.86
"CHEMBL3919553","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1cccnc1",7.5
"CHEMBL404565","O=C(O)CCc1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1",7.62
"CHEMBL399493","O=C1CCCN2[C@@H](CC1)C[C@]13CN4CCCC/C=C\CC[C@](O)(C=C(c5nccc6c5[nH]c5ccccc56)C1CC4)[C@H]23",4.6
"CHEMBL1834119","Nc1c(F)c(NCCc2ccncc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",7
"CHEMBL1957091","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl",6.1
"CHEMBL2334794","O=C(CN1C(=O)CC(c2ccccc2)Sc2ccccc21)c1cccc(Cl)c1",4.42
"CHEMBL2334793","COC(=O)c1cccc(CN2C(=O)CC(c3ccccc3)Sc3ccccc32)c1",4.56
"CHEMBL367107","O=C1NC(=O)C(c2nn(CCCN3CCCC3)c3ccccc23)=C1c1cn(-c2ccc3ccccc3c2)c2ccccc12",5.6
"CHEMBL2386095","O=C1NC(=O)C(c2cn(CCO)c3ccc(Br)cc23)=C1c1coc2ccccc12",7.67
"CHEMBL361348","CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(N[C@H]3CC[C@H](N)CC3)nc12",4.4
"CHEMBL1098241","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CN)cc21",5.99
"CHEMBL160937","O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cccc(O)c1",6.43
"CHEMBL345212","O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1ccc(Cl)c(C(=O)O)c1",7.13
"CHEMBL4566059","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)CN3CCCC3=O)c2)[nH]1",6.9
"CHEMBL98360","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cc(Br)ccc2N1",6.1
"CHEMBL328194","COc1cc2c(cc1OC)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2",7.12
"CHEMBL4514346","Cc1nc(-c2cccc(O)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.37
"CHEMBL260000","NCC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",5.85
"CHEMBL1084692","Cc1ccc(-c2ccc3c(NC(=O)CCC(=O)O)n[nH]c3c2)cc1",4.77
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",6.64
"CHEMBL24338","O=c1sn(Cc2ccccc2)c(=S)n1Cc1ccccc1",5
"CHEMBL321529","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCN(CCO)CCOCCn1cc2c2ccccc21",7.4
"CHEMBL4457096","O=C(Nc1cc(-c2[nH]cnc2-c2ccc(F)cc2)ccn1)C1CC1",7.19
"CHEMBL4476724","O=C(Nc1cc(-c2[nH]c(Cc3ccccc3)nc2-c2ccc(F)cc2)ccn1)C1CC1",7.23
"CHEMBL356459","O=C(CCl)c1cc(Cl)sc1Cl",5.3
"CHEMBL182560","COc1ccc(-c2cc3c(NC(=O)CCSC)ncnc3o2)cc1",6.27
"CHEMBL400240","CS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1",6.35
"CHEMBL3091546","Cn1c(N2CCOC(c3ccccc3)C2)nc(-c2ccncc2)cc1=O",7.29
"CHEMBL1210310","O=C(Nc1ncnc2[nH]c(-c3cccc(Cl)c3)nc12)C1CC1",6.44
"CHEMBL3398193","Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2cc(F)ccc21",6.73
"CHEMBL4061578","COc1cccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)c1.Cl",7.96
"CHEMBL120078","O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2cccnc2N1",5.28
"CHEMBL403856","O=C1CN(c2ccccc2)c2nc(Nc3ccc(C(=O)O)cc3)ncc2N1",5.46
"CHEMBL2022420","CCCCC/N=c1\nc(-c2ccc(OC)cc2)n(-c2ccccc2)s1.Cl",5.96
"CHEMBL596073","Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12",5.41
"CHEMBL4065956","C[C@@H]1CN(c2ccncc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",8.42
"CHEMBL4781092","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccccc1OC(F)(F)F",5.92
"CHEMBL4797249","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccc(Cl)s1",5.53
"CHEMBL4781618","CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc6ccccc6n5C)cc4)oc23)CC1",6.8
"CHEMBL2062565","CC(=O)Nc1cnc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1",6
"CHEMBL470167","COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1Cl",7.89
"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
"CHEMBL1097974","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CCCN)cc21",4.88
"CHEMBL4104714","Cn1c(N2CCNC(c3ccc(Cl)cc3)C2)nc(-c2ccncn2)cc1=O",8.77
"CHEMBL1630448","COc1ccc(/C=C2\SC(=O)NC2=O)cc1S(=O)(=O)O",6.27
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",6.16
"CHEMBL26551","CCn1c(=O)sn(C(C)C)c1=O",4.46
"CHEMBL98153","O=C1Cc2c([nH]c3ccc(Cl)cc23)-c2ccccc2N1",7.62
"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
"CHEMBL2203555","COc1cnc(NCc2ccccc2)nc1-c1cc2c([nH]1)CCNC2=O",7.01
"CHEMBL317964","Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",6.89
"CHEMBL37689","COC(=O)c1cccc(CSc2nnc(-c3ccncc3)o2)c1",5.96
"CHEMBL4101293","C[C@@H]1CN(c2ccccc2C#N)CCN1c1nc(-c2ccncn2)cc(=O)n1C",8.38
"CHEMBL4064936","Cl.Cn1c(N2CCNC(c3cccc(F)c3)C2)nc(-c2ccncn2)cc1=O",7.92
"CHEMBL1940909","Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CCN2",6.26
"CHEMBL4076883","Cl.Cn1c(N2CCN[C@H](c3ccc(Cl)cc3)C2)nc(-c2ccncn2)cc1=O",7.58
"CHEMBL356459","O=C(CCl)c1cc(Cl)sc1Cl",5.3
"CHEMBL328194","COc1cc2c(cc1OC)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2",7.12
"CHEMBL74133","Oc1ccc(-c2[nH]c3nccnc3c2CC2CC2)cc1",5.52
"CHEMBL419273","COc1ccc(-c2[nH]c3nccnc3c2C)cc1OC",5.7
"CHEMBL201511","COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",7.15
"CHEMBL458857","CCOC(=O)Cn1sc(=O)n(-c2ccc(C(=O)OCC)cc2)c1=O",6
"CHEMBL3911190","O=C(CNC(=O)c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",5.84
"CHEMBL1957228","COc1ccc(-c2ocnc2C(=O)NCc2ccnnc2)cc1Cl",6.2
"CHEMBL1940981","C[C@H]1COc2c(NCCCn3cccn3)c(F)c(N)c3c(=O)c(C#N)cn1c23",9.07
"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
"CHEMBL366668","CN(C)CCCn1nc(C2=C(c3cn(-c4ccccc4)c4ccccc34)C(=O)NC2=O)c2ccccc21",6.57
"CHEMBL1957092","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1F",7.5
"CHEMBL1957102","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(Cl)c2)cc1Cl",7.7
"CHEMBL40004","Clc1ccccc1CSc1nnc(-c2ccncc2)o1",4.92
"CHEMBL3942619","COc1ccc(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCC(N)CC3)n2)cc1",9.7
"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
"CHEMBL252520","CC(=O)Oc1cccc2c1[nH]c1c(C3=C/C4=C/C/C=C\CCCCN5CCC3[C@]3(C[C@@H]6/C=C\CCCCN6[C@@H]43)C5)nccc12",5.32
"CHEMBL361567","COc1ccc(-c2oc3ncnc(N)c3c2-c2cccnc2)cc1",7.1
"CHEMBL50498","Nc1nccc(-c2c[nH]c3cccc(O)c23)n1",5.89
"CHEMBL329505","O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2ccccc2N1",7.52
"CHEMBL26616","CCn1c(=S)n(C)s/c1=N\c1cccnc1",5
"CHEMBL1940984","C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C(=N)NO)cn1c23",6.85
"CHEMBL308430","COc1cccc(-n2ncc3c(N/N=C/c4ccc(O)cc4)ncnc32)c1",7.9
"CHEMBL180814","CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(O[C@H]3CC[C@H](N)CC3)nc12",4.55
"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
"CHEMBL1940985","C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(-c4nnn[nH]4)cn1c23",7.7
"CHEMBL326688","CN(C)CCCn1cc(C2=C(c3cccc4ccccc34)C(=O)NC2=O)c2cccnc21",6.85
"CHEMBL4543687","NC(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCc4ccncc4)cc23)cc1",8.35
"CHEMBL110000","CCn1cc(C2=C(c3cn(CCCO)c4ncccc34)C(=O)NC2=O)c2cccnc21",7.19
"CHEMBL524059","O=C(O)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1",7.3
"CHEMBL359794","N#Cc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1",8.3
"CHEMBL77002","COc1cc(OC)cc(-c2cc3[nH]ccnc-3n2)c1",4.22
"CHEMBL156807","COc1ccc(C2=C(Nc3ccccc3)C(=O)NC2=O)cc1",6.41
"CHEMBL3736164","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccccc4)cc23)CC1",6.7
"CHEMBL1084681","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(F)cc3)ccc12",5.3
"CHEMBL1096290","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CN3CCCC3)cc21",5.57
"CHEMBL1630486","COc1ccc(Nc2nnc(-c3ccc(S(C)(=O)=O)cc3)o2)cc1",6.5
"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
"CHEMBL1085919","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(N(C)C)cc3)ccc12",4.91
"CHEMBL1092134","O=C(Nc1ccccc1)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12",6.57
"CHEMBL3736035","COc1ccc(-c2ccc3[nH]nc(C(=O)NCC4CCN(Cc5ccc(C(=O)O)o5)CC4)c3c2)cn1",7.7
"CHEMBL1834110","Nc1c(F)c(NC2CCCCC2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",6.22
"CHEMBL1834113","Nc1c(F)c(NCCc2ccccc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",6.36
"CHEMBL3398198","Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccc(Br)cc21",6.49
"CHEMBL3401123","C[C@@H]1CN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@H](C)CO1",6.34
"CHEMBL223147","CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1c(C)n[nH]c1-4",5.11
"CHEMBL1809120","COc1cc(F)ccc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12",5.3
"CHEMBL106072","O=C(CBr)c1ccc([N+](=O)[O-])cc1",5.7
"CHEMBL593490","Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12",6.3
"CHEMBL1738952","O=c1[nH]cc(Br)c2sc(-c3ccncc3)cc12",6.8
"CHEMBL4518955","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)CCc3ccc(C(F)(F)F)cc3)c2)[nH]1",6.02
"CHEMBL464381","CC1=C(O)[C@@H](C/C(C)=C/CCC(C)/C=C/C=C(\C)CCCc2ccoc2)OC1=O",5.72
"CHEMBL4455516","Nc1ncc(-c2ccc(F)cc2)cc1/N=C/c1ccnc(NC(=O)C2CC2)c1",6.38
"CHEMBL1091081","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc([N+](=O)[O-])cc3)cc12",7.75
"CHEMBL1077260","CCCC(=O)Nc1n[nH]c2cc(Cc3ccccc3)ccc12",5.38
"CHEMBL1084134","O=C(O)CCC(=O)Nc1n[nH]c2cc(Cl)ccc12",5.93
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.25
"CHEMBL1448","O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O",4.11
"CHEMBL4169204","CN(C)C1Cn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)CN1C=O",8.8
"CHEMBL403238","CC(=O)Nc1ccc(-c2c(-c3cccnc3)oc3ncnc(N)c23)cc1",5.79
"CHEMBL183504","O=C(Nc1ncnc2oc(-c3ccc(F)cc3)cc12)C1CC1",6.24
"CHEMBL1096636","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCCCN)cc21",4.52
"CHEMBL1095624","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CCN)cc21",5.4
"CHEMBL567824","C[S+]([O-])c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",4.89
"CHEMBL361708","NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1",8
"CHEMBL80785","Oc1ccc(-c2cc3[nH]ccnc-3n2)cc1",5.92
"CHEMBL160938","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(Cl)c1",6.35
"CHEMBL251885","COCCn1cc(-c2ccnc(Nc3cccc(OC)c3)n2)c2cccnc21",5.66
"CHEMBL1830064","COc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2",7.05
"CHEMBL1957093","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)c(F)c1",6.4
"CHEMBL3891166","COc1ccnc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)c1F",5.68
"CHEMBL182419","O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CCCC1",8.3
"CHEMBL383104","CCCCNC(=O)N1Cc2n[nH]c(NC(=O)Cc3ccc(N4CCCC4)cc3)c2C1",6.52
"CHEMBL367150","CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Cl)cnn23)cc1",5.29
"CHEMBL1809122","O=c1[nH]cc(-c2cccc3cccnc23)c2sc(-c3ccncc3)cc12",5.1
"CHEMBL362588","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2",8.8
"CHEMBL326705","Nc1nonc1-n1nnc(-c2n[nH]c(-c3ccncc3)n2)c1CN1CCCCC1",6.55
"CHEMBL1098943","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCNC)cc21",5.58
"CHEMBL1682851","COc1ccccc1[C@H]1CN(c2cc(-c3ccncn3)cc(=O)n2C)CCO1",6.08
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",8.05
"CHEMBL1630474","CSc1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1",6.07
"CHEMBL1630478","O=[N+]([O-])c1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1",6.09
"CHEMBL1957096","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1N1CCOCC1",5.7
"CHEMBL3828491","Cc1nc2ccccc2n1CC(=O)NNC(=O)Cc1ccc([N+](=O)[O-])cc1",6.69
"CHEMBL402560","COCCn1cc(-c2ccnc(Nc3cccc(OC)c3)n2)c2ccccc21",6.85
"CHEMBL251886","COCCn1cc(-c2ccnc(Nc3ccccc3)n2)c2ccccc21",6.5
"CHEMBL54547","Cn1cc(C2=C(c3cccc(N)c3)C(=O)NC2=O)c2ccccc21",8.74
"CHEMBL9352","O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21",4.34
"CHEMBL2334799","CCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCP(=O)(O)O)C(=O)N1CCC[C@@H]1C(=O)O",4.4
"CHEMBL1957091","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl",7.9
"CHEMBL3110140","Cc1nn(-c2ccccc2)c2c1c1c(c3cccn32)C(=O)NC1=O",6.16
"CHEMBL2386096","O=C1NC(=O)C(c2cn(CCO)c3ccc(F)cc23)=C1c1coc2ccccc12",8.32
"CHEMBL2022412","Br.c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2cccc3ccccc23)cc1",5.7
"CHEMBL489833","Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(Br)ccc21",9.29
"CHEMBL3120496","O=c1ccc2nccc3c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4n1c23",4.94
"CHEMBL4466208","Cc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)CCn3cnnn3)c2)[nH]1",7.14
"CHEMBL1957959","O=C(NCCCn1cnc(Cl)c1Cl)c1ccc(O)c2[nH]c(-c3cccs3)nc12",8.1
"CHEMBL468963","CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2C(F)(F)F)CC1",7.8
"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
"CHEMBL2391130","N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1",6.65
"CHEMBL182007","Cc1ccc(-c2cc3c(NC(=O)C4CCCC4)ncnc3o2)cc1",6.62
"CHEMBL306865","COc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",8.2
"CHEMBL305627","c1coc(-c2cc3[nH]ccnc-3n2)c1",4.82
"CHEMBL359135","O=C(CCl)c1cccs1",4.3
"CHEMBL261439","Nc1n[nH]c2ncc(-c3ccccc3)cc12",6.37
"CHEMBL264161","CCCC(=O)Nc1n[nH]c2ncc(-c3cccc(F)c3F)cc12",8.15
"CHEMBL259838","O=C(Nc1n[nH]c2nc(-c3ccc(O)c(Cl)c3)ccc12)C1CC1",8.15
"CHEMBL1080583","CCC(CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1",5.39
"CHEMBL1095038","CCCC(=O)Nc1n[nH]c2cc(-c3cc(F)cc(F)c3)ccc12",5.54
"CHEMBL347580","COc1ccc(C2=C(N3CCc4ccccc43)C(=O)NC2=O)cc1",6.16
"CHEMBL4536012","CCc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.96
"CHEMBL3734973","CCOC(=O)c1nc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)cs1",6.02
"CHEMBL2046466","O=C(NCCCc1ccc(Cl)nc1)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12",7.77
"CHEMBL1834111","Nc1c(F)c(NCCc2c[nH]c3ccccc23)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",6.18
"CHEMBL469509","COc1ccc(-c2coc3ccc(-c4nnc(SCc5ccc(OC)c(C(F)(F)F)c5)o4)cc23)cc1",7.6
"CHEMBL1276127","O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O",8.4
"CHEMBL3828624","Cc1nc2ccccc2n1CC(=O)NNC(=O)c1ccc[nH]1",6.91
"CHEMBL3943352","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",6.45
"CHEMBL3933780","C[C@@H](NC(=O)/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)[C@@H](O)c1ccccc1",6.75
"CHEMBL4451444","O=C(Nc1cc(-c2[nH]c(CO)nc2-c2ccc(F)cc2)ccn1)C1CC1",7.04
"CHEMBL471015","COC(=O)c1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1",6.2
"CHEMBL1938954","Clc1cccc(-n2cc(-c3ccncc3)nn2)c1",5.75
"CHEMBL362588","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2",8.7
"CHEMBL1834331","Nc1ccc(CCNc2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)cc1",6.05
"CHEMBL1669586","O=C1OCC(Cc2ccc(O)c(O)c2)=C1c1ccc(O)cc1",6.17
"CHEMBL399140","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccccc4)nc23)cc1",7.6
"CHEMBL403233","O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@@H]21",4.99
"CHEMBL324064","C=C(C)n1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",5.4
"CHEMBL3093044","CCn1c(CCCc2ccccc2)nc(-c2ccncc2)cc1=O",5.72
"CHEMBL4213199","COc1ccc(CN2C(=O)C(c3cccc4ccccc34)Oc3ccccc32)cc1",5.09
"CHEMBL1709775","c1ccc(/N=c2\nc(-c3ccccc3)n(-c3ccccc3)s2)cc1",5.55
"CHEMBL2022418","Cl.OCC/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1",6.22
"CHEMBL2024375","Br.FC(F)(F)c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2ccccc2)cc1",5.8
"CHEMBL2391132","N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)c1",7.08
"CHEMBL288064","Ic1cccc(CSc2nnc(-c3ccncc3)o2)c1",6.1
"CHEMBL1809117","N#Cc1cscc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12",6.5
"CHEMBL1834319","COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)c[nH]c12",6
"CHEMBL3736458","CCCC(=O)NCCCN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",6.12
"CHEMBL2048662","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccsc4)nc23)cc1",8.52
"CHEMBL326971","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccccc1Cl",8
"CHEMBL3652540","Cc1nc(C2CCCCC2)nc(Nc2n[nH]c3ncc(F)cc23)c1C",7.89
"CHEMBL294595","CCN(CC)c1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1",5.6
"CHEMBL340259","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2ccccc21",7.66
"CHEMBL3827727","Cc1nc2ccccc2n1Cc1nnc(Nc2ccc([N+](=O)[O-])cc2)s1",6.97
"CHEMBL340935","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2cccnc21",7.77
"CHEMBL3401126","C[C@@H]1OCCN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@H]1C",7.72
"CHEMBL4452731","COc1ccc(CNC(=O)Nc2nc3ccc(C(C)=O)cc3[nH]2)cc1",6.58
"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
"CHEMBL1630490","O=[N+]([O-])c1ccc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1",6.15
"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
"CHEMBL4095689","CCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Br)ccc2n(C)c1=O",5.2
"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
"CHEMBL1940976","C[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C#N)cn1c23",9.24
"CHEMBL3670690","O=C(NCc1ccccc1)Nc1ccc2c(c1)OCO2",7.42
"CHEMBL442802","CC(=O)NCCSc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12",7.47
"CHEMBL293191","COc1cccc(-n2ncc3c(N/N=C/c4ccc(OCc5ccc(F)cc5)cc4)ncnc32)c1",5.6
"CHEMBL3099840","O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ncccc23)=C1c1c[nH]c2ccccc12",6.08
"CHEMBL2312290","COc1ccc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1OC",5.78
"CHEMBL4454448","Nc1ncc(-c2ccncc2)cc1/N=C/c1ccnc(NC(=O)C2CC2)c1",7.42
"CHEMBL4526685","O=C1NC(=S)N/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1",6.47
"CHEMBL4082108","CCCCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.48
"CHEMBL472249","FC(F)(F)c1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1",7.17
"CHEMBL575882","CC[S@@+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",6.72
"CHEMBL1957102","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(Cl)c2)cc1Cl",5.3
"CHEMBL1957227","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C(F)(F)F)c2)cc1Cl",5.3
"CHEMBL2064539","COC[C@H]1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1",6.89
"CHEMBL219346","CCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O",5.24
"CHEMBL186101","Cc1cc(C)cc(Nc2nccc(-c3cnn4ncccc34)n2)c1",9
"CHEMBL1086733","Cn1cc(C2=C(Sc3ccccc3)C(=O)NC2=O)c2ccccc21",5.7
"CHEMBL2024373","Br.CCCCC/N=c1\nc(-c2ccc(OC)cc2)n(-c2ccccc2)s1",6.52
"CHEMBL3951486","O=C(CCc1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",5.99
"CHEMBL4569903","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccc2c(c1)CCO2",6.99
"CHEMBL3968891","O=C1N/C(=N/c2ccccc2)S/C1=C\c1ccc(O)cc1",7.56
"CHEMBL309152","COc1cccc(-n2ncc3c(N/N=C/c4ccc(NC(=O)CCN(C)C)cc4)ncnc32)c1",8.3
"CHEMBL203407","NS(=O)(=O)c1ccc(Nc2cc(OC3CCCCC3)nc3ncnn23)cc1",6.72
"CHEMBL564450","COc1cc(C2=C(c3cn(CCN4CCN(C)CC4)c4ccccc34)C(=O)NC2=O)c2occc2c1",9.85
"CHEMBL3652546","Cc1cc(Nc2n[nH]c3ccc(F)cc23)nc(C2CCOCC2)n1",6.7
"CHEMBL3398202","CC(C)n1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccccc21",7.89
"CHEMBL3398195","Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2cc(Cl)ccc21",7.13
"CHEMBL3398194","Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccc(F)cc21",6.69
"CHEMBL1801627","N#Cc1cccc(C(=O)C(Br)Br)c1",6
"CHEMBL1834330","Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CO2",7.92
"CHEMBL4098678","C[C@@H]1CNCCN1c1nc(-c2ccncc2)cc(=O)n1C",7.54
"CHEMBL4100923","Cn1c(N2CCNC(c3ccc(Cl)c(Cl)c3)C2)nc(-c2ccncc2)cc1=O",8.37
"CHEMBL4289419","N#Cc1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.35
"CHEMBL561930","O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCn2ccnc2)c2cc(Br)ccc12",6.02
"CHEMBL572973","CSc1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",7.18
"CHEMBL257823","O=C(NCCCN1CCN(c2ccccc2F)CC1)c1nc(-c2cncnc2)no1",5.52
"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
"CHEMBL183171","O=C(Nc1ncnc2oc(-c3ccc(Cl)cc3)cc12)C1CCCC1",6.26
"CHEMBL3735506","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(F)c4F)cc23)CC1",7.75
"CHEMBL4539700","Nc1nccc(-c2ccc(F)cc2)c1/N=C/c1ccnc(NC(=O)C2CC2)c1",5.92
"CHEMBL1878704","NC1=NC(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)S1",5.6
"CHEMBL3699446","COc1cc(C2=C(c3cn(CCCO)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",5.47
"CHEMBL306355","CCCCc1c(-c2ccc(Cl)cc2)[nH]c2nccnc12",5.23
"CHEMBL254582","Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)C(C)C2)c1",6.7
"CHEMBL77002","COc1cc(OC)cc(-c2cc3[nH]ccnc-3n2)c1",4.22
"CHEMBL66791","CCNCc1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1",8.4
"CHEMBL2064538","COC[C@@H]1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1",6.12
"CHEMBL3099839","O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ncccc23)=C1c1cn(CCCn2ccnc2)c2ccccc12",6.17
"CHEMBL406701","CCC(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12",7.37
"CHEMBL68242","COc1ccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)cc1",6
"CHEMBL3408213","Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1",6.16
"CHEMBL394683","O=C1Nc2ccccc2/C1=N/NC(=O)c1ccccc1O",4.74
"CHEMBL1630482","COc1ccc(Nc2nnc(-c3ccc(Cl)cc3)o2)cc1",6.27
"CHEMBL2064515","N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1",6.5
"CHEMBL2048663","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccoc4)nc23)cc1",9
"CHEMBL4740478","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1cccs1",5.12
"CHEMBL99037","O=C1Cc2c([nH]c3ccc(F)cc23)-c2ccccc2N1",7.1
"CHEMBL3736599","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)O)nc4)CC3)c2c1",6.5
"CHEMBL187081","COc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1",8
"CHEMBL4279766","O=C(NCc1cccc(Cl)c1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.46
"CHEMBL218301","CCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O",5.21
"CHEMBL483841","CC1=C(O)/C(=C/[C@H](C)CCC/C(C)=C/CCc2coc(Cc3ccoc3)c2)OC1=O",6.1
"CHEMBL134501","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cccnc2N1",5.22
"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
"CHEMBL2048659","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4)nc23)cc1",8.4
"CHEMBL4458096","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC(=O)C3)c2)[nH]1",6.74
"CHEMBL4094737","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O",5.26
"CHEMBL270046","O=C1NC(=S)S/C1=C\c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]",5.81
"CHEMBL3963605","Nc1ncc(-c2ccccc2)nc1C(=O)Nc1cnccc1N1CCC(N)CC1",9.7
"CHEMBL4066075","N#Cc1cccc2c(-c3ccnc(N)c3)c[nH]c12",4.86
"CHEMBL302969","COc1cccc(-n2ncc3c(N/N=C(\C)c4ccncc4)ncnc32)c1",7.2
"CHEMBL4097781","CC1=C(O)[C@@H](C/C(C)=C/CC[C@H](C)/C=C/C=C(\C)CCCc2ccoc2)OC1=O",5.35
"CHEMBL464381","CC1=C(O)[C@@H](C/C(C)=C/CCC(C)/C=C/C=C(\C)CCCc2ccoc2)OC1=O",5.58
"CHEMBL1834120","Nc1c(F)c(NCCNc2ccccn2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",6.72
"CHEMBL103667","Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1",4.43
"CHEMBL4788045","CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc6ccccc6n5C)cc4Cl)oc23)CC1",7.23
"CHEMBL2048665","O=C(Nc1cccnc1)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12",8.1
"CHEMBL4449010","O=C(CCCCCNC(=S)Nc1ccc2c(c1)C(=O)NC2=O)NO",5.57
"CHEMBL4590543","O=C(CCCNC(=S)Nc1ccc2c(c1)C(=O)NC2=O)NO",5.01
"CHEMBL4639781","Fc1ccccc1-n1cc(CSc2nnc(Cn3c(C(F)(F)F)nc4ccccc43)o2)nn1",6.57
"CHEMBL4583030","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1cccnc1",7.19
"CHEMBL24773","CCCCn1c(=O)sn(CC)c1=O",4.16
"CHEMBL2024359","Br.c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2ccccc2)cc1",5.89
"CHEMBL407113","NS(=O)(=O)c1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1",6.32
"CHEMBL1089723","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccco3)cc12",7.85
"CHEMBL489422","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21",8.15
"CHEMBL103506","CCN1CCOCCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1",8.4
"CHEMBL2203554","COc1cnc(CCc2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O",4.59
"CHEMBL3891139","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCN1CCOCC1",7.34
"CHEMBL4442898","O=C(C/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",5.42
"CHEMBL4637462","CN1C(=O)CC(c2ccccc2)N=C1SCc1cn(-c2cccc([N+](=O)[O-])c2)nn1",6.82
"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
"CHEMBL3735779","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4nc(C(=O)O)cs4)CC3)c2c1",6.77
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.48
"CHEMBL436837","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3nc(-c4ccc(Cl)cc4Cl)[nH]c23)cc1",7.82
"CHEMBL3954062","CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3OC(F)(F)F)cnc2N)CC1",5.68
"CHEMBL4087456","Nc1nccc(-c2c[nH]c3cc(C(F)(F)F)ccc23)n1",4.82
"CHEMBL4077350","COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1C(C)=O",5.77
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.28
"CHEMBL4758751","COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)Nc5ccc(C(C)=O)cc5)CO[C@H]34)n2)cc1",6.38
"CHEMBL143525","CC(=O)c1ccc(C(=O)CCl)s1",4.3
"CHEMBL4172295","O=CN1Cc2cccc3c(C4=C(c5cnc6ccccn56)C(=O)NC4=O)cn(c23)CC1N1CCCCC1",8.7
"CHEMBL4746460","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1",7.39
"CHEMBL4759253","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccccc2F)CC1",6.58
"CHEMBL4746403","CCCNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1",6.62
"CHEMBL4204838","O=C1C(c2cccc3ccccc23)Oc2cc3c(cc2N1Cc1ccc(F)cc1)OCO3",5.09
"CHEMBL201511","COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",5.96
"CHEMBL3735154","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccnc(C(=O)O)c4)CC3)c2c1",6.35
"CHEMBL296682","Nc1nccc(-c2c[nH]c3c(Br)ccc(O)c23)n1",5.6
"CHEMBL4751438","Cc1cccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)c1",6.03
"CHEMBL1077218","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccoc3)cc12",7.96
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",5.7
"CHEMBL3931871","O=C(NCC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1n[nH]c2ccccc12",5.14
"CHEMBL1834321","COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(CCC(C)C)c12",4.8
"CHEMBL3736167","O=C(O)CN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(F)c4F)cc23)CC1",7.57
"CHEMBL362558","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2",8.89
"CHEMBL2103840","CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12",6.49
"CHEMBL405145","O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)ccc12)C1CC1",8.1
"CHEMBL257979","Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cncnc4)no3)CC2)cc1C",5.46
"CHEMBL1809114","O=c1[nH]cc(-c2ccc3c(c2)OCCO3)c2sc(-c3ccncc3)cc12",8.2
"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
"CHEMBL4436958","O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C/c1ccco1",4.89
"CHEMBL1080901","Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]",9.22
"CHEMBL4854952","O=C(Nc1nccc2c1[nH]c1cc(Cl)ccc12)C1CC1",5.29
"CHEMBL3736404","COc1ccc2[nH]nc(C(=O)NCC3CCN(CC(=O)O)CC3)c2c1",6.17
"CHEMBL3949162","Nc1ncc(-c2ccccc2C(F)(F)F)nc1C(=O)Nc1cnccc1N1CCCC(N)C1",7.01
"CHEMBL1801636","CC(=O)C1=C(c2cn(C)c3ccccc23)C(=O)NC1=O",6.05
"CHEMBL1347394","O=C(NCc1ccccc1)Nc1cccc2ccccc12",7.77
"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
"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
"CHEMBL4757545","O=C(Nc1ccccc1)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccs4)n3)CO[C@H]12",5.57
"CHEMBL4093559","C[C@@H]1CN(c2ccc(C#N)cc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",8.57
"CHEMBL4782211","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",6.98
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.52
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",5.75
"CHEMBL398498","CC(=O)NC1=NC(=O)/C(=C2\CCNC(=O)c3c2cc(Br)n3C(C)=O)N1",6.89
"CHEMBL4859660","Nc1ncc(-c2cccc([N+](=O)[O-])c2F)cc1-c1ccc2c(c1)CCNC2=O",4.01
"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
"CHEMBL4208269","O=C1C(c2ccc3ccccc3c2)Oc2ccccc2N1Cc1ccc(F)cc1",5.06
"CHEMBL4794134","Cc1ccccc1Nc1cc(-c2noc(-c3ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3)n2)ccn1",5.64
"CHEMBL4749972","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",7.15
"CHEMBL3091673","COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)/C(=C/c1cnc[nH]1)C(=O)N3)CC2",6.57
"CHEMBL68397","C(=N/Nc1ncnc2c1cnn2-c1nccs1)\c1ccncc1",7.4
"CHEMBL4640019","O=C(NCC1CCOCC1)c1n[nH]c2ccc(-c3cncc(CO)c3)cc12",5.47
"CHEMBL1682849","COc1ccccc1C1CCN(c2cc(-c3ccncn3)cc(=O)n2C)CC1",5.49
"CHEMBL4129219","COc1ccccc1Nc1ncc(F)c(-c2ccc(C(=O)O)c(C(C)C)c2)n1",5.1
"CHEMBL1940908","CC1CC2(CCC2)n2cc(C(=O)O)c(=O)c3c(N)c(F)c(NCCNc4ccccn4)c(c32)O1",6.6
"CHEMBL4529655","Cc1ccc(C(=O)CC2(O)C(=O)Nc3ccc(Nc4ccco4)cc32)cc1",5.76
"CHEMBL3699443","COc1cc(C2=C(c3cn(CCCOC(=O)C(N)CC(C)C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",6.87
"CHEMBL4100141","C[C@H]1CNCCN1c1nc(-c2ccncn2)cc(=O)n1C",7.12
"CHEMBL4077376","C[C@@H]1CN(c2ccccc2F)CCN1c1nc(-c2ccncn2)cc(=O)n1C",9.7
"CHEMBL4070626","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1C(C)=O",5.82
"CHEMBL4532931","COc1ccc(CNC(=O)Nc2nc3ccc(C(=O)CBr)cc3s2)cc1",6.11
"CHEMBL4438334","CC[C@@]1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2n[nH]cc21",6.29
"CHEMBL4547931","COc1ccc(CCC(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)cc1",6.27
"CHEMBL4520113","COc1cc(CCC(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)cc(OC)c1OC",6.44
"CHEMBL4452831","COc1ccc(CNC(=O)Nc2nc3ccc(C(C)=O)cc3s2)cc1",5.65
"CHEMBL471474","COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O",6.18
"CHEMBL4748792","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccccc2)CC1",7.8
"CHEMBL3647951","N#Cc1ccc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cn3nc(C(=O)O)cc23)nc1",7.68
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.28
"CHEMBL4205137","Cc1cc(Br)cc2c1NC(=O)/C2=N\NC(N)=S",5.09
"CHEMBL4579826","CC(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCc4ccncc4)cc23)cc1",8.85
"CHEMBL4877175","O=C(Nc1cncc(OCC2CCN(Cc3ccccc3)CC2)c1)c1ccnc2[nH]ccc12",6.08
"CHEMBL4748212","O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)c1",5.08
"CHEMBL131770","O=C(/C=C(O)/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1",5.08
"CHEMBL4060722","CCCCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.53
"CHEMBL4281295","O=C(NCc1ccccc1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.55
"CHEMBL4126566","NC(=O)c1ccc(-c2ccnc(Nc3cccc(-c4ccccc4)c3)n2)cc1",7.5
"CHEMBL564033","Cn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",6.47
"CHEMBL1809122","O=c1[nH]cc(-c2cccc3cccnc23)c2sc(-c3ccncc3)cc12",6.5
"CHEMBL1809116","O=c1[nH]cc(-c2cccc(Cl)n2)c2sc(-c3ccncc3)cc12",5.4
"CHEMBL4634867","O=C(NCC1CCOC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.58
"CHEMBL4636306","COCc1ccncc1-c1ccc2[nH]nc(C(=O)NCC3CCOCC3)c2c1",7.55
"CHEMBL3736086","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4nc(C(=O)O)co4)CC3)c2c1",6.51
"CHEMBL4064316","CC(C)n1cc(-c2ccncc2)c2ccncc21",6.18
"CHEMBL4845857","O=C(Nc1nccc2c1[nH]c1cc(-c3ccccc3)ccc12)C1CC1",5.18
"CHEMBL4792670","O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccco4)n3)CO[C@H]12",5.53
"CHEMBL261881","N#Cc1cc2c(NC(=O)C3CC3)n[nH]c2nc1-c1ccccc1",7.06
"CHEMBL158208","COc1ccc(C2=C(Nc3cccc(Cl)c3)C(=O)NC2=O)cc1",6.81
"CHEMBL4787924","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC#Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O",7.1
"CHEMBL4785551","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2cccc(Br)c2)CC1",7.31
"CHEMBL3736196","COc1ccc(CCN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)cc1",6.25
"CHEMBL4228654","CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1",6.58
"CHEMBL4750284","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC(C)C",6.88
"CHEMBL2177142","COc1cc(C2=C(c3c[nH]c4ccncc34)C(=O)NC2=O)cc(OC)c1OC",7.3
"CHEMBL4287074","CC(C)(C)NC(=O)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.32
"CHEMBL4279567","CS(=O)(=O)Nc1ccccc1CN1C(=O)CC(c2ccc(C(=O)NCc3cccc(Cl)c3)cc2)Sc2ccccc21",4.77
"CHEMBL4277428","O=C(NN1CCCCC1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.31
"CHEMBL4749550","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccccn2)CC1",6.71
"CHEMBL3943813","Nc1ncc(-c2ccccc2)nc1C(=O)Nc1ccccc1N1CCC(N)CC1",9
"CHEMBL4203890","CC(=O)Oc1[nH]c2ccccc2c1-c1cccc2ccccc12",5
"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
"CHEMBL4781499","O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccc(F)c4)n3)CO[C@H]12",5.69
"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
"CHEMBL4747992","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC1CCN(Cc2ccc(F)cc2)CC1",8.52
"CHEMBL4748993","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC1CCN(Cc2ccccc2F)CC1",7.82