"Molecule ChEMBL ID","Smiles","pIC50"
"CHEMBL66004","COc1cc(/C=N/Nc2ncnc3[nH]ncc23)ccc1O",5.5
"CHEMBL63803","COc1cc(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)ccc1O",7
"CHEMBL1824331","COc1ccc(CNC(=O)Nc2cc(-c3cccnc3F)ccn2)cc1",7.01
"CHEMBL1957101","COc1cnc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl",5
"CHEMBL1957226","COc1cc(CNC(=O)c2ncoc2-c2ccc(OC)c(Cl)c2)ccn1",5.2
"CHEMBL77641","Cc1c(-c2ccc(O)cc2)[nH]c2nccnc12",6.28
"CHEMBL1092802","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3cccnc3)cc12",6.83
"CHEMBL400745","O=C(NCCc1ccccc1)c1ccc(O)c2[nH]c(-c3ccc(Cl)cc3Cl)nc12",6
"CHEMBL142711","O=C(CCl)c1cc(Br)c(Br)s1",6
"CHEMBL316512","O=C1Cc2c([nH]c3cc(Cl)cc(Cl)c23)-c2ccccc2N1",5.3
"CHEMBL572922","O=C1Cc2c([nH]c3ccc(C(=O)O)cc23)-c2ccccc2N1",4.52
"CHEMBL491064","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(C3CC3)ccc21",6.63
"CHEMBL328627","CCn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",5.82
"CHEMBL260163","O=C(Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12)C1CC1",7.82
"CHEMBL346996","CSc1ccc(NC2=C(c3cccc([N+](=O)[O-])c3)C(=O)NC2=O)cc1",6.82
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",6.98
"CHEMBL1082237","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12",7.36
"CHEMBL513330","Clc1ccc(CNc2nccc(-c3cnn4ncccc34)n2)cc1",5
"CHEMBL554295","O=c1sn(CCc2ccccc2)c(=O)n1Cc1ccccc1",5.52
"CHEMBL550950","CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)n2)s1",5.22
"CHEMBL3661031","Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc(-c2ccccc2Cl)c1",7.52
"CHEMBL582853","Cc1ccc(-c2ccc3occ(-c4ccncc4)c3c2)o1",7.11
"CHEMBL250145","Brc1cnn2c(NCc3cccnc3)cc(-c3ccco3)nc12",6.51
"CHEMBL24773","CCCCn1c(=O)sn(CC)c1=O",4.16
"CHEMBL595061","CCOC(=O)c1sc(SC(C)=O)cc1O",4.6
"CHEMBL1957098","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cn1",5.7
"CHEMBL142327","Cc1ccsc1C(=O)CCl",4.12
"CHEMBL183742","COc1ccc(-c2cc3c(NC(=O)c4ccco4)ncnc3o2)cc1",5.62
"CHEMBL288064","Ic1cccc(CSc2nnc(-c3ccncc3)o2)c1",6.41
"CHEMBL3093049","Cn1c(NCCC2CCCCC2)nc(-c2ccncc2)cc1=O",7.41
"CHEMBL1834109","CC(C)Nc1c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F",5.92
"CHEMBL1834114","Nc1c(F)c(NCCCc2ccccc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",7.35
"CHEMBL1834125","COc1c(NCCNc2cccc3ccccc23)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12",7.51
"CHEMBL489210","Cn1cc(C2=C(c3coc4cc(O)ccc34)C(=O)NC2=O)c2cc(F)ccc21",8.46
"CHEMBL522751","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(I)ccc21",7.46
"CHEMBL491447","Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cccc(CO)c21",8.29
"CHEMBL335357","O=C(CCl)c1cc(Br)cs1",5.52
"CHEMBL1834117","Nc1c(F)c(NCCCn2ccnc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",7.35
"CHEMBL337300","O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12",8.05
"CHEMBL4066990","Cl.Cn1c(N2CCNC(c3ccccc3F)C2)nc(-c2ccncc2)cc1=O",7.96
"CHEMBL103421","CCN1CCOCCN(CC)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1",7.51
"CHEMBL499006","COc1ccc(CSc2nnc(-c3ccc4ncsc4c3)o2)cc1C(F)(F)F",8.51
"CHEMBL461261","Cn1cnc2ccc(-c3nnc(SCc4cccc(C(F)(F)F)c4)o3)cc21",8.03
"CHEMBL523113","Cn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc(Cl)ccc21",7.38
"CHEMBL2071614","CC(C)(O)c1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1",4.22
"CHEMBL402932","O=C(O)c1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1",7.31
"CHEMBL471833","COc1ccc(-c2coc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc23)cc1",8.46
"CHEMBL3986013","O=C1Nc2ncccc2N[C@H]1Cc1c[nH]c2ccccc12",3.49
"CHEMBL102953","O=C(CBr)c1ccccc1",5.3
"CHEMBL3765319","O=C(/C=C/c1ccc(OCc2ccccc2)cc1)CC(=O)/C=C/c1ccc(OCc2ccccc2)cc1",5.25
"CHEMBL24537","Cn1sc(=O)n(-c2ccc(Cl)cc2)c1=O",5.4
"CHEMBL1682849","COc1ccccc1C1CCN(c2cc(-c3ccncn3)cc(=O)n2C)CC1",7.29
"CHEMBL401303","Clc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1",7.27
"CHEMBL401303","Clc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1",7.27
"CHEMBL1080933","COc1cccc(C2=C(c3c(C)n(C)c4ccccc34)C(=O)NC2=O)c1",6.66
"CHEMBL3099836","O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ncccc23)=C1c1cn(Cc2ccccc2)c2ccccc12",5.72
"CHEMBL3110143","Cc1nn(-c2ccccc2Cl)c2c1c1c(c3cccn32)C(=O)NC1=O",6.03
"CHEMBL430574","O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1",8.4
"CHEMBL3734911","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCC4CCCC(C)C4)CC3)c2c1",6.44
"CHEMBL3735856","O=C(O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(-c5ccccc5F)cc34)CC2)o1",7.77
"CHEMBL491859","Cn1cc(C2=C(c3coc4cc(F)c(F)cc34)C(=O)NC2=O)c2ccc3ccccc3c21",6.5
"CHEMBL3735527","C/C=C/C(=O)NCCCN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",5.82
"CHEMBL490639","Cn1cc(C2=C(c3coc4cc(OCC5CC5)ccc34)C(=O)NC2=O)c2cc(F)c(Cl)cc21",5.89
"CHEMBL3827240","CCOc1ccc(Nc2nnc(Cn3c(C)nc4ccccc43)s2)cc1",6.53
"CHEMBL3961252","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1ccccc1",6.61
"CHEMBL1682840","Cn1c(N2CCOCC2)cc(-c2ccncn2)cc1=O",6.63
"CHEMBL3765711","O=C(/C=C/c1ccc(OCc2cc(F)cc(F)c2)cc1)CC(=O)/C=C/c1ccc(OCc2cc(F)cc(F)c2)cc1",5.01
"CHEMBL3951486","O=C(CCc1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",5.99
"CHEMBL357136","O=C(CCl)c1scc(Br)c1Br",6.3
"CHEMBL3410100","O=C(Nc1cc(-c2ccc3ccncc3c2)ccn1)C1CC1",7.13
"CHEMBL3734895","COc1ccc(-c2ccc3[nH]nc(C(=O)NCC4CCN(Cc5ccc(C(=O)O)o5)CC4)c3c2)cc1",6.52
"CHEMBL67562","Fc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",6.5
"CHEMBL98153","O=C1Cc2c([nH]c3ccc(Cl)cc23)-c2ccccc2N1",7.62
"CHEMBL4284111","CS(=O)(=O)c1cccc(N2C(=O)CC(c3ccc(C(=O)NCc4cccc(Cl)c4)cc3)Sc3ccccc32)c1",4.75
"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
"CHEMBL347419","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(O)c1",6.39
"CHEMBL1802358","O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)OCO2",6.42
"CHEMBL2391127","N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1",5.7
"CHEMBL4215567","CC(=O)Oc1[nH]c2ccccc2c1-c1ccc(C)cc1",4.3
"CHEMBL4290903","COc1ccc(CNC(=O)c2ccc(C3CC(=O)N(Cc4ccccc4[N+](=O)[O-])c4ccccc4S3)cc2)cc1",4.57
"CHEMBL574601","C[S+]([O-])c1ccc(-c2coc3ccc(-c4nnc(S)o4)cc23)cc1",7.03
"CHEMBL1630464","CS(=O)(=O)c1ccc(-c2nnc(Nc3ccccc3)o2)cc1",6.36
"CHEMBL290211","O=C(O)Cc1ccc(CSc2nnc(-c3ccncc3)s2)cc1",4.96
"CHEMBL2180881","COc1cc(C2=C(c3c[nH]c4cccnc34)C(=O)NC2=O)cc(OC)c1OC",6.67
"CHEMBL2203552","COc1cnc(-c2cnc3ccccc3c2)nc1-c1cc2c([nH]1)CCNC2=O",8.83
"CHEMBL6291","Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21",7.42
"CHEMBL261127","CCCC(=O)Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12",6.16
"CHEMBL3673435","COc1cc(F)ccc1-c1ccnc(NC(=O)C2CCC(NC(C)=O)C2)c1",6.07
"CHEMBL331000","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccc(O)cc2N1",7.75
"CHEMBL363058","CC(C)OC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",8.89
"CHEMBL3185148","Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]",9.22
"CHEMBL1085927","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(OCc4ccccc4)cc3)ccc12",5.93
"CHEMBL495696","N#Cc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1",8
"CHEMBL569998","Cc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1",6.7
"CHEMBL261129","CN1CCC(C(=O)Nc2n[nH]c3nc(-c4ccc(O)cc4)c(Br)cc23)CC1",9
"CHEMBL1086640","CCCC(=O)Nc1n[nH]c2cc(C(F)(F)F)ccc12",6.71
"CHEMBL65988","COc1cccc(-n2ncc3c(N/N=C/c4ccc(C(=O)O)cc4)ncnc32)c1",7.5
"CHEMBL4457174","Cc1nc(-c2ccc(F)c(C)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.93
"CHEMBL1809117","N#Cc1cscc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12",7.9
"CHEMBL95827","COc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",5.66
"CHEMBL160876","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1ccc(Cl)c(C(=O)O)c1",6.96
"CHEMBL156218","COc1ccc(C2=C(Nc3cccc(C(=O)O)c3)C(=O)NC2=O)cc1",6.67
"CHEMBL75680","CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12",5.82
"CHEMBL264162","CCCC(=O)Nc1n[nH]c2ncc(B3OC(C)(C)C(C)(C)O3)cc12",6.45
"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
"CHEMBL203571","CCN(CC)c1cc(Nc2ccc(S(N)(=O)=O)cc2)n2ncnc2n1",4.96
"CHEMBL2391122","O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1",7.57
"CHEMBL1957097","O=C(NCc1ccncc1)c1ncoc1-c1ccc(Oc2ccccc2)c(Cl)c1",4.5
"CHEMBL2334786","O=C1CC(c2ccccc2)Sc2ccccc2N1Cc1ccccc1",4.37
"CHEMBL186290","Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1=O)cn3CCN(C(=O)N1CCCCC1)C2",8.28
"CHEMBL288448","CC(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12",6.54
"CHEMBL593813","Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c(Cl)[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1",6.52
"CHEMBL303433","COc1cccc(-n2ncc3c(N/N=C/c4ccc(NS(C)(=O)=O)cc4)ncnc32)c1",7.8
"CHEMBL175845","CN1CCN(CCCn2nc(C3=C(c4cn(-c5ccc6ccccc6c5)c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1",5.92
"CHEMBL1098241","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CN)cc21",5.99
"CHEMBL160829","COc1ccc(C2=C(Nc3cccc(O)c3)C(=O)NC2=O)cc1",6.32
"CHEMBL302048","COc1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1",7.5
"CHEMBL3752684","NC1=NC(c2ccc(F)cc2)NC(=O)N1",4.83
"CHEMBL263907","CCCC(=O)Nc1n[nH]c2ncc(-c3cccc(F)c3)cc12",7.7
"CHEMBL346371","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccccc1",6.85
"CHEMBL256307","O=C(O)c1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1",5.38
"CHEMBL337300","O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12",8.05
"CHEMBL2386094","O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCOCC2)CC3)=C1c1coc2ccccc12",10.89
"CHEMBL2386097","O=C1NC(=O)C(c2cn(CCCO)c3ccc(F)cc23)=C1c1coc2ccccc12",7.82
"CHEMBL4474903","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.76
"CHEMBL260577","NC(c1ccc(Cl)cc1)C1CCN(c2ccnc3[nH]ccc23)CC1",6.23
"CHEMBL254582","Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)C(C)C2)c1",6.16
"CHEMBL410319","CCCC(=O)Nc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",6.2
"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
"CHEMBL333006","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2cc(Br)ccc2N1",6.7
"CHEMBL201511","COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",5.96
"CHEMBL449063","O=c1sn(-c2ccccc2)c(=O)n1CCCl",6.26
"CHEMBL3110134","O=C1NC(=O)c2c1c1cnn(-c3ccccc3)c1n1cccc21",5.77
"CHEMBL596073","Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12",5.41
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",8.05
"CHEMBL4078869","CC[C@@H]1CN(Cc2ccccc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",7.37
"CHEMBL4781092","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccccc1OC(F)(F)F",5.92
"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
"CHEMBL105348","O=C(CBr)c1ccc(C(F)(F)F)cc1",5.3
"CHEMBL3410097","O=C1NCCOc2cc(-c3ccnc(NC(=O)C4CC4)c3)ccc21",8.33
"CHEMBL3110135","O=C1NC(=O)c2c1c1cnn(-c3ccccc3Cl)c1n1cccc21",6.09
"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
"CHEMBL461140","CN(C)CCOc1ccc(/C=C/c2cc(-c3cc4c(=O)[nH]cnc4[nH]3)ccn2)cc1",6.28
"CHEMBL4575045","O=C(CCCCNC(=S)Nc1ccc2c(c1)C(=O)NC2=O)NO",5.39
"CHEMBL2391098","N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",7.25
"CHEMBL351342","CSc1ccc(NC2=C(c3ccc(Cl)cc3)C(=O)NC2=O)cc1",6.28
"CHEMBL325817","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccccc1C(F)(F)F",7.85
"CHEMBL2386107","COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)cnc21",7.6
"CHEMBL37689","COC(=O)c1cccc(CSc2nnc(-c3ccncc3)o2)c1",5.96
"CHEMBL2386273","COCCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c12",7.95
"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
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL307941","Clc1ccc(C2(c3cc4[nH]ccnc-4n3)CC2)cc1",6
"CHEMBL2207939","O=C1CC(c2ccco2)Sc2ccccc2N1Cc1cccc(Cl)c1",4.57
"CHEMBL2391128","O=[N+]([O-])c1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1",6.79
"CHEMBL3911190","O=C(CNC(=O)c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",5.84
"CHEMBL406863","NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",6.3
"CHEMBL4081419","CCCCCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.65
"CHEMBL568905","O=C1NC(=O)/C(=C/c2ccc(-c3ccsc3)cc2)N1",5.19
"CHEMBL76559","c1c[nH]c2cc(-c3ccsc3)nc-2n1",6.1
"CHEMBL3979434","O=C(CNC(=O)c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]cn1",5.58
"CHEMBL181031","O=C1NC(=O)C(c2cnc3cccnn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2",9.52
"CHEMBL596290","Cc1n[nH]c2ncc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12",6.8
"CHEMBL1957960","O=C(NCCCn1cnc(Cl)c1Cl)c1ccc(O)c2[nH]c(-c3ccco3)nc12",8
"CHEMBL3085387","CN1CCC(C2=C(C#N)[C@H](c3cccc4nonc34)c3c[nH]nc3N2)CC1",8.6
"CHEMBL4465183","O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C\c1ccccn1",4.7
"CHEMBL4072138","N#Cc1cccc2c(-c3ccnc(N)n3)c[nH]c12",5.29
"CHEMBL256306","O=C(O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3)n2)cc1",6.31
"CHEMBL1957951","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccncc4)nc23)cc1",6.96
"CHEMBL561929","COc1ccc2c(c1)c(C1=C(n3ccc4ncccc43)C(=O)NC1=O)cn2CCCn1ccnc1",6.32
"CHEMBL573487","Cc1ccc(-c2ccc3occ(-c4cccc([S+](C)[O-])c4)c3c2)o1",6.68
"CHEMBL182904","O=C(Nc1ncnc2oc(-c3ccc(Cl)cc3)cc12)C1CC1",6
"CHEMBL4089283","Cl.Cn1c(N2CCNC(c3ccc(C#N)cc3)C2)nc(-c2ccncn2)cc1=O",8.13
"CHEMBL403405","COc1cccc(Nc2nccc(C3=C(c4ccccc4)NN4C=CC=CC34)n2)c1",7.52
"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
"CHEMBL180814","CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(O[C@H]3CC[C@H](N)CC3)nc12",4.55
"CHEMBL110000","CCn1cc(C2=C(c3cn(CCCO)c4ncccc34)C(=O)NC2=O)c2cccnc21",7.19
"CHEMBL98554","O=C1Cc2c([nH]c3cc(Br)ccc23)-c2ccccc2N1",6.85
"CHEMBL3940448","O=C1N/C(=N/Cc2ccccc2)S/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1",7.62
"CHEMBL495771","c1cc(-c2cnn3nc(N4CCOCC4)ccc23)nc(NC2CC2)n1",4.6
"CHEMBL4087974","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Br)ccc2[nH]c1=O",5.45
"CHEMBL3735984","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)c2c1",6.19
"CHEMBL3735382","COc1ccc2[nH]nc(C(=O)NCC3CCN(C)CC3)c2c1",5.92
"CHEMBL1084693","N#Cc1ccc(-c2ccc3c(NC(=O)CCC(=O)O)n[nH]c3c2)cc1",4.69
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.04
"CHEMBL482632","COc1cccc2c(C3=C(c4cn(C)c5cc(C(F)(F)F)ccc45)C(=O)NC3=O)coc12",6.08
"CHEMBL490637","CCOC(=O)CCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c12",7.99
"CHEMBL489410","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(O)c21",7.26
"CHEMBL1801613","Cl.NCC(=O)c1ccc(Br)cc1",4
"CHEMBL2037482","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O",5.52
"CHEMBL1077213","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(CC)cc3)cc12",7.92
"CHEMBL3734924","COc1ncccc1-c1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)O)o4)CC3)c2c1",6.44
"CHEMBL3735837","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(O)cc4)CC3)c2c1",6.4
"CHEMBL3735529","CCOC(=O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)o1",6.48
"CHEMBL492244","CN1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1.Cl",8.3
"CHEMBL4550261","Nc1ncc(-c2ccc(F)cc2)cc1NC(=O)c1ccnc(NC(=O)C2CC2)c1",6.62
"CHEMBL4535643","Nc1ncc(-c2ccncc2)cc1NC(=O)c1ccnc(NC(=O)C2CC2)c1",6.7
"CHEMBL24073","O=c1sn(-c2ccccc2)c(=S)n1-c1ccccc1",5.1
"CHEMBL1083209","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(N)nc3)ccc12",5.96
"CHEMBL360573","CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(C#N)cnn23)cc1",6.34
"CHEMBL1940905","Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CCO2",7.44
"CHEMBL1940906","Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCO2)CC1",7.43
"CHEMBL103055","CCN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1",7.75
"CHEMBL1682839","Cn1c(N2CCCCC2)cc(-c2ccncn2)cc1=O",7.21
"CHEMBL77217","CC(C)c1c(-c2ccc(Cl)cc2)[nH]c2nccnc12",6.12
"CHEMBL3401123","C[C@@H]1CN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@H](C)CO1",6.34
"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
"CHEMBL1809110","O=c1[nH]cc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3cn[nH]c3)cc12",7.9
"CHEMBL464381","CC1=C(O)[C@@H](C/C(C)=C/CCC(C)/C=C/C=C(\C)CCCc2ccoc2)OC1=O",5.72
"CHEMBL1084134","O=C(O)CCC(=O)Nc1n[nH]c2cc(Cl)ccc12",5.93
"CHEMBL1082235","CCCC(=O)Nc1n[nH]c2cc(Cl)ccc12",6.45
"CHEMBL178179","CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(C4CCCC4)cnn23)cc1",4.66
"CHEMBL559040","CN(C)CCCn1cc(C2=C(n3ccc4ncccc43)C(=O)NC2=O)c2ccccc21",4.87
"CHEMBL294592","Cc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",6.8
"CHEMBL2391102","CC(=O)Nc1cc(-c2nnc(SCc3ccc(-c4ccccc4C#N)cc3)o2)ccn1",7.77
"CHEMBL402541","O=C(O)COc1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1",7.89
"CHEMBL1630434","Oc1ccc(Nc2ncnc3[nH]cnc23)cc1CN(CCCl)CCCl",7.97
"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
"CHEMBL567824","C[S+]([O-])c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",4.89
"CHEMBL596364","OC(CCl)c1sc(Br)c(Br)c1Br",4.12
"CHEMBL423323","COc1ccccc1C1=C(c2cn(CCCNS(N)(=O)=O)c3ncccc23)C(=O)NC1=O",7.7
"CHEMBL80785","Oc1ccc(-c2cc3[nH]ccnc-3n2)cc1",5.92
"CHEMBL318911","O=C1Cc2c([nH]c3c(Br)cccc23)-c2ccccc2N1",6.22
"CHEMBL98501","Cc1cccc2c3c([nH]c12)-c1ccccc1NC(=O)C3",6.3
"CHEMBL157258","O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.03
"CHEMBL260680","CN1CCC(CC(=O)Nc2n[nH]c3nc(-c4cccs4)c(Br)cc23)CC1",7.75
"CHEMBL233970","N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)c(C(F)(F)F)c3)o2)S1",8.7
"CHEMBL4449296","CSc1nc(-c2ccnc(NC(=O)C3CC3)c2)c(-c2ccc(F)cc2)n1C",5.75
"CHEMBL4536012","CCc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.46
"CHEMBL126077","O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12",7.66
"CHEMBL557273","Cn1cc(-c2cc(-c3nc4ccccc4[nH]3)c(=O)[nH]n2)ccc1=O",6.8
"CHEMBL3652541","Cc1nc(Nc2n[nH]c3ncc(F)cc23)cc(C2CCC(F)(F)CC2)n1",7.7
"CHEMBL1809122","O=c1[nH]cc(-c2cccc3cccnc23)c2sc(-c3ccncc3)cc12",5.1
"CHEMBL326705","Nc1nonc1-n1nnc(-c2n[nH]c(-c3ccncc3)n2)c1CN1CCCCC1",6.55
"CHEMBL48082","Nc1nccc(-c2c[nH]c3ccccc23)n1",3.46
"CHEMBL1957096","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1N1CCOCC1",5.7
"CHEMBL1170126","c1ccc2c(-c3cnc4cnc(-c5cn[nH]c5)cn34)c[nH]c2c1",5.23
"CHEMBL2062577","CC(=O)N(C)c1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1",5.85
"CHEMBL251375","CC(O)c1cc(NCc2cccnc2)n2ncc(Br)c2n1",6.3
"CHEMBL250509","Cn1cc(C2=C(c3cccc(OCCN)c3)C(=O)NC2=O)c2ccccc21",7.16
"CHEMBL1081260","Cn1cc(C2=C(Oc3ccccc3)C(=O)NC2=O)c2ccccc21",5.55
"CHEMBL4177365","O=C1NC(=O)/C(=C/c2c(-c3ccccc3)[nH]c3ccccc23)S1",5.22
"CHEMBL1957089","COc1cccc(-c2ocnc2C(=O)NCc2ccncc2)c1",5.6
"CHEMBL1957953","O=C(O)COc1cccc(CCCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(Cl)cc4)nc23)c1",7.51
"CHEMBL1957954","O=C(NCCCn1ccnc1)c1ccc(O)c2[nH]c(-c3ccc(Cl)cc3Cl)nc12",7.82
"CHEMBL563121","Cn1cc(C2=C(c3nn(CCCN4CCCCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",5.58
"CHEMBL2386275","COCCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(CCOC)c12",6.94
"CHEMBL489833","Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(Br)ccc21",9.29
"CHEMBL564006","CS(=O)(=O)NCCc1ccc(NC(=O)c2ccc(O)c3[nH]c(-c4ccc(Cl)cc4Cl)nc23)cc1",7.1
"CHEMBL1087499","CN(C)c1nc2ccc1CCCN1C=C(C3=C(C(=O)NC3=O)c3cn(c4ccccc34)CCC2)N2C=CC=CC12",8.15
"CHEMBL2048672","CN(C)S(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccsc4)nc23)cc1",8.05
"CHEMBL3093052","Cn1c(N(CCCCCN)CCc2ccccc2)nc(-c2ccncc2)cc1=O",6.82
"CHEMBL1957959","O=C(NCCCn1cnc(Cl)c1Cl)c1ccc(O)c2[nH]c(-c3cccs3)nc12",8.1
"CHEMBL399121","COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O",4.57
"CHEMBL367106","O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ccccc23)=C1c1cn(-c2ccc3ccccc3c2)c2ccccc12",5.62
"CHEMBL2391119","COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1",7.12
"CHEMBL77211","Brc1ccc(-c2cc3[nH]ccnc-3n2)cc1",5.22
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",8.68
"CHEMBL143743","Cc1sc(C(=O)CCl)cc1C(=O)CCl",5.3
"CHEMBL4439815","NC(=O)c1ncc(-c2cc(NC(=O)C3CC3)ncc2Br)[nH]1",6.45
"CHEMBL4592453","N=C1NC(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S1",6.24
"CHEMBL4519757","Cc1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)cc1Cl",5.89
"CHEMBL264161","CCCC(=O)Nc1n[nH]c2ncc(-c3cccc(F)c3F)cc12",8.15
"CHEMBL101804","O=C(Nc1n[nH]c2nc(-c3ccco3)ccc12)C1CC1",6.85
"CHEMBL178851","O=C1NC(=O)C(c2cnc3cnccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2",8.06
"CHEMBL40439","c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",5.88
"CHEMBL1077282","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(C(F)(F)F)cc3)ccc12",4.98
"CHEMBL347580","COc1ccc(C2=C(N3CCc4ccccc43)C(=O)NC2=O)cc1",6.16
"CHEMBL155680","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(O)cc1",6.91
"CHEMBL349810","COc1cccc(C2=C(Nc3ccc(Cl)c(C(=O)O)c3)C(=O)NC2=O)c1",7.07
"CHEMBL1630462","FC(F)(F)c1ccc(-c2nnc(Nc3ccccc3)o2)cc1",6.2
"CHEMBL4536012","CCc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.96
"CHEMBL3735445","CCc1ccc2[nH]nc(C(=O)NCC3CCN(CC(=O)O)CC3)c2c1",6.27
"CHEMBL1834111","Nc1c(F)c(NCCc2c[nH]c3ccccc23)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",6.18
"CHEMBL1834122","COc1c(NCCCc2ccccc2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12",4.77
"CHEMBL4456469","O=C1NC(=S)N/C1=C/c1ccc(-c2ccccc2Cl)o1",6.04
"CHEMBL470565","COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1",6.66
"CHEMBL95477","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cccc(O)c2N1",5.37
"CHEMBL1096292","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCCN)cc21",4.52
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL288064","Ic1cccc(CSc2nnc(-c3ccncc3)o2)c1",6.41
"CHEMBL296271","Nc1nccc(-c2c[nH]c3cc(Br)c(Br)cc23)n1",5.7
"CHEMBL142764","O=C(CCl)c1ccc(Br)s1",5
"CHEMBL141190","O=C(CCl)c1csc(C(=O)CCl)c1",5.82
"CHEMBL76427","Cc1c(C2(c3ccc(Cl)cc3)CC2)[nH]c2nccnc12",4.75
"CHEMBL186290","Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1=O)cn3CCN(C(=O)N1CCCCC1)C2",7.39
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",6.98
"CHEMBL317657","O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CCN(Cc2ccccc2)C1",7.85
"CHEMBL564033","Cn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",6.12
"CHEMBL2391133","O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",6.79
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.14
"CHEMBL288064","Ic1cccc(CSc2nnc(-c3ccncc3)o2)c1",6.1
"CHEMBL24693","CCn1c(=O)sn(C2CCCCC2)c1=O",5
"CHEMBL1834329","Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CO2",7.24
"CHEMBL4293305","O=C(O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCNc1c2c(nc3ccccc13)CCCC2",6.57
"CHEMBL407374","CCCC(=O)Nc1n[nH]c2ncccc12",5.63
"CHEMBL331190","COc1cc2c(cc1OC)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2",7.89
"CHEMBL3957649","Nc1ncc(-c2ccccc2F)nc1C(=O)Nc1cnccc1N1CCNCC1",9.7
"CHEMBL3735506","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(F)c4F)cc23)CC1",7.75
"CHEMBL3699445","COc1cc(C2=C(c3cn(CCCNC(=O)C(N)CC(C)C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",6.68
"CHEMBL257821","O=C(NCCCN1CCN(c2ccccc2)CC1)c1nc(-c2ccncc2)no1",5.3
"CHEMBL256367","O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1nc(-c2ccncc2)no1",5.4
"CHEMBL1957095","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1-c1ccncc1",5.9
"CHEMBL6246","O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23",5.12
"CHEMBL63414","COc1cccc(-n2nc(C(C)C)c3c(N/N=C/c4ccncc4)ncnc32)c1",7.5
"CHEMBL294595","CCN(CC)c1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1",5.6
"CHEMBL2062575","CC(=O)Nc1ccc2ccn(-c3cc(NCCCN(C)C)n4ncc(C#N)c4n3)c2c1",5.58
"CHEMBL449317","COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O",4
"CHEMBL3091537","Cn1c(N2CCO[C@@H](c3ccc(C#N)cc3)C2)nc(-c2ccncn2)cc1=O",7.89
"CHEMBL4452731","COc1ccc(CNC(=O)Nc2nc3ccc(C(C)=O)cc3[nH]2)cc1",6.58
"CHEMBL4447545","COc1ccc(CNC(=O)Nc2nc3ccc(C#N)cc3[nH]2)cc1",7.07
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",7.3
"CHEMBL48082","Nc1nccc(-c2c[nH]c3ccccc23)n1",4.83
"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
"CHEMBL1630445","O=C(O)CCN(CCC(=O)O)c1ccc(/C=C2\SC(=S)NC2=O)cc1",6.58
"CHEMBL1630467","O=[N+]([O-])c1ccc(-c2nnc(Nc3ccccc3)o2)cc1",6.68
"CHEMBL3647950","N#Cc1sc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cn3ccnc23)nc1N",7.8
"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
"CHEMBL3763815","COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1",5.56
"CHEMBL3093031","Cn1c(NCC(=O)c2ccc(F)cc2)nc(-c2ccncc2)cc1=O",7.28
"CHEMBL3099840","O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ncccc23)=C1c1c[nH]c2ccccc12",6.08
"CHEMBL4552628","Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12",6.82
"CHEMBL368416","CN(C)CCCn1nc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2=O)c2ccccc21",6.82
"CHEMBL4081419","CCCCCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.65
"CHEMBL4075286","CCCCCCCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.33
"CHEMBL4161596","O=C(Nc1cc(-c2ccc(O)cc2)cc2[nH]ncc12)c1ccccn1",5.8
"CHEMBL2203562","COc1cnc(COc2ccc(F)cc2F)cc1-c1cc2c([nH]1)CCNC2=O",5.4
"CHEMBL4526685","O=C1NC(=S)N/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1",6.47
"CHEMBL77458","CN(C)c1ccc(-c2cc3[nH]ccnc-3n2)cc1",4.92
"CHEMBL1957102","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(Cl)c2)cc1Cl",5.3
"CHEMBL1957945","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(C4CC4)nc23)cc1",6.85
"CHEMBL4216522","O=C1C(c2cccc3ccccc23)Oc2cc3c(cc2N1Cc1ccccc1)OCO3",5.19
"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
"CHEMBL2024365","Br.COc1ccc(-n2s/c(=N/Cc3cccnc3)nc2-c2ccccc2)cc1",5.39
"CHEMBL66510","CCOc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",7
"CHEMBL3093046","O=c1cc(-c2ccncc2)nc(CCCc2ccccc2)n1Cc1ccccc1",5.66
"CHEMBL1288549","O=C1NC(=O)/C(=C/c2cccc3c2OCO3)N1",6.86
"CHEMBL343821","O=C(CCl)c1cscc1Cl",4.6
"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
"CHEMBL569046","NS(=O)(=O)c1ccc(Nc2nccc(-c3ccc4ccccc4c3)n2)cc1",6.51
"CHEMBL3091464","COc1cccc([C@H]2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCO2)c1",8.34
"CHEMBL3410091","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CC1",9.54
"CHEMBL4068965","C[C@@H]1CN(C)CCN1c1nc(-c2ccncn2)cc(=O)n1C",7.66
"CHEMBL1270230","NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1",5.86
"CHEMBL572973","CSc1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",7.18
"CHEMBL406863","NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",6.23
"CHEMBL158559","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cccc(O)c1",6.63
"CHEMBL261264","CCCC(=O)Nc1n[nH]c2ncc(-c3ccncc3)cc12",6.35
"CHEMBL306865","COc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",7.8
"CHEMBL4282154","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCNc1c2c(nc3cc(Cl)ccc13)CCCC2",7.2
"CHEMBL1834320","COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C)c12",6.57
"CHEMBL4449662","O=C(CNC(=O)c1ccc2[nH]cc(-c3ccncc3)c2c1)NCCc1c[nH]c2ccccc12",4.47
"CHEMBL3699446","COc1cc(C2=C(c3cn(CCCO)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",5.65
"CHEMBL3961887","COc1cc(C2=C(c3cn(CCN(C)C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",5.45
"CHEMBL3410103","NC(=O)c1ccc(-c2ccnc(NC(=O)C3CC3)c2)cn1",7.05
"CHEMBL525194","c1cnn2ncc(-c3ccnc(NC4CC4)n3)c2c1",5.8
"CHEMBL409503","NCC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]cnc23)CC1",5.77
"CHEMBL253740","O=C(O)c1ccc(Nc2ncc3c(Cl)nn(-c4ccccc4)c3n2)cc1",6.75
"CHEMBL3408213","Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1",6.16
"CHEMBL4165288","O=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1ccccn1",5.5
"CHEMBL4472042","Cc1ccc(-c2cnc(N)c(NC(=O)c3ccnc(NC(=O)C4CC4)c3)c2)cc1",6.9
"CHEMBL178785","CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Br)cnn23)cc1",5.47
"CHEMBL563685","Cn1cc(C2=C(c3nn(CCCCn4ccnc4)c4ncccc34)C(=O)NC2=O)c2ccccc21",6.02
"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
"CHEMBL1668411","COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O",4.75
"CHEMBL2314101","N#Cc1cccc(C(=O)c2sc3nc(N)c(C#N)c(-c4ccccc4Cl)c3c2N)c1",5.09
"CHEMBL365248","COc1ccc2c(-c3ccnc(Nc4cccc(OC(F)(F)F)c4)n3)cnn2n1",7.3
"CHEMBL4279766","O=C(NCc1cccc(Cl)c1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.46
"CHEMBL183038","O=C(Nc1ncnc2oc(-c3ccccc3)cc12)C1CCCC1",7.64
"CHEMBL319373","COc1cc2c(cc1OC)-c1[nH]c3ccc(Br)cc3c1CC(=O)N2",7
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL4434855","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)CC3CC3)c2)[nH]1",6.67
"CHEMBL4455711","Cc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.28
"CHEMBL3736223","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccc(C)nc4)cc23)CC1",7.19
"CHEMBL103667","Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1",4.43
"CHEMBL3828407","Cc1nc2ccccc2n1Cc1nnc(Nc2ccccc2)s1",6.8
"CHEMBL3943352","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",6.45
"CHEMBL4449010","O=C(CCCCCNC(=S)Nc1ccc2c(c1)C(=O)NC2=O)NO",5.57
"CHEMBL4645499","CN1C(=O)CC(c2ccccc2)N=C1SCc1cn(-c2ccc(C(C)(C)C)cc2)nn1",5.87
"CHEMBL1957952","Cc1ccc(S(=O)(=O)Nc2ccc(CCNC(=O)c3ccc(O)c4[nH]c(-c5ccc(F)cc5)nc34)cc2)cc1",7.58
"CHEMBL4129843","NC(=O)c1ccc(-c2ccnc(Nc3cc(-c4ccccc4)ccc3F)n2)cc1",5.6
"CHEMBL4288850","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCNc1c2c(nc3ccccc13)CCCC2",7.47
"CHEMBL4796437","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccccc2)CC1",7.72
"CHEMBL407113","NS(=O)(=O)c1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1",6.32
"CHEMBL405021","O=C(Nc1n[nH]c2cc(-c3ccccc3)ccc12)C1CC1",6.3
"CHEMBL1093079","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccc(CC)cc3)cc12",7.31
"CHEMBL301138","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2ccccc21",7.46
"CHEMBL4475312","NC(=O)c1nc(-c2ccccc2O)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.64
"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
"CHEMBL436837","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3nc(-c4ccc(Cl)cc4Cl)[nH]c23)cc1",7.82
"CHEMBL1774404","CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@H]3COC(=O)C3)[C@]12C",5.52
"CHEMBL4088266","CCOc1ccccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl",7.7
"CHEMBL4099428","Cl.Cn1c(N2CCNC(c3ccc(Br)cc3)C2)nc(-c2ccncc2)cc1=O",7.66
"CHEMBL4741384","COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)Nc5ccccc5)CO[C@H]34)n2)cc1",6.25
"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
"CHEMBL1518160","O=C(O)CCC(=O)N1N=C(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1c1ccco1",4.86
"CHEMBL296682","Nc1nccc(-c2c[nH]c3c(Br)ccc(O)c23)n1",5.6
"CHEMBL3827901","Cc1nc2ccccc2n1CC(=O)NNC(=O)Cc1ccc(Cl)cc1",6.88
"CHEMBL3949218","COc1ccc(/C=C2\S/C(=N\Cc3ccccc3)NC2=O)cc1[N+](=O)[O-]",8.68
"CHEMBL4790790","COc1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)cc1",4.81
"CHEMBL4799661","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCc1cn(CCNc2c3c(nc4ccc(OC)cc24)CCCC3)nn1",7.51
"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
"CHEMBL76941","C=CCc1c(-c2ccc(OC)cc2)[nH]c2nccnc12",6.22
"CHEMBL4747410","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCc1cn(-c2c3c(nc4ccccc24)CCCC3)nn1",8.19
"CHEMBL2048684","COc1ccncc1NC(=O)c1ccnc2[nH]c(-c3cccc(Cl)c3)nc12",8.7
"CHEMBL156506","O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cccc(Cl)c1",6.71
"CHEMBL160598","COc1ccc(C2=C(Nc3ccc(SC)cc3)C(=O)NC2=O)cc1",6.61
"CHEMBL4467604","Cc1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)c(Br)c1",6.06
"CHEMBL4869592","COc1ccc2c(c1)[nH]c1cnc(NC(=O)C3CC3)cc12",5.09
"CHEMBL1738951","O=c1[nH]ccc2oc(-c3ccncc3)cc12",6.9
"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
"CHEMBL106061","CN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1",7.15
"CHEMBL181031","O=C1NC(=O)C(c2cnc3cccnn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2",9.15
"CHEMBL3735613","CCOC(=O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)o1",6.58
"CHEMBL3652550","CC(C)(O)c1cc(Nc2n[nH]c3ncc(F)cc23)nc(C2CCCCC2)n1",7.7
"CHEMBL3736404","COc1ccc2[nH]nc(C(=O)NCC3CCN(CC(=O)O)CC3)c2c1",6.17
"CHEMBL1682842","COc1ccccc1CCNc1cc(-c2ccncn2)cc(=O)n1C",7.76
"CHEMBL3949162","Nc1ncc(-c2ccccc2C(F)(F)F)nc1C(=O)Nc1cnccc1N1CCCC(N)C1",7.01
"CHEMBL3358802","CCCCCCCCCCCC(=O)NNC(=O)C1Sc2ccccc2N(CC)C1=O",4.92
"CHEMBL369316","O=C1NC(=O)C(c2cnc3ncccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2",6.53
"CHEMBL3909349","Nc1ncc(-c2ncnc3c2CCCC3)nc1C(=O)Nc1ncccc1N1CCC(N)CC1",5.82
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.29
"CHEMBL4278686","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2",7.18
"CHEMBL4556527","N#Cc1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCc4ccncc4)cc23)cc1",7.2
"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
"CHEMBL277294","O=C1NC(=O)c2ccccc21",4.69
"CHEMBL4867931","COc1cc(NS(=O)(=O)C2CC2)ccc1-c1cnc(N)c(-c2ccc3c(c2)CCNC3=O)c1",4.04
"CHEMBL398498","CC(=O)NC1=NC(=O)/C(=C2\CCNC(=O)c3c2cc(Br)n3C(C)=O)N1",6.89
"CHEMBL3652551","Cc1cc(Nc2n[nH]c3ccc(F)cc23)nc(C2CCCCC2)n1",7.6
"CHEMBL552265","Cn1cc(C2=C(c3cn(CCCN4CCOCC4)c4ccccc34)C(=O)NC2=O)c2ncccc21",6.12
"CHEMBL3734985","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2c1",5.86
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",7.64
"CHEMBL409450","O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O",5.82
"CHEMBL3735291","COC(=O)c1ccoc1CN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",6.64
"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
"CHEMBL4571262","C#CC(=O)c1ccc2nc(NC(=O)NCc3ccc(OC)cc3)sc2c1",5.38
"CHEMBL4648047","O=C(Nc1cc(-c2cn(-c3ccccc3)c3cnccc23)ccn1)C1CC1",6.2
"CHEMBL2094331","O=C1Nc2ccccc2/C1=C/c1ccccn1",8.38
"CHEMBL4435922","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)[C@H]3C[C@H](Cl)C3)c2)[nH]1",6.4
"CHEMBL4638292","Nc1ncc(-c2ccccc2)nc1C(=O)Nc1cnccc1N1CCC(C(=O)O)CC1",7.4
"CHEMBL68397","C(=N/Nc1ncnc2c1cnn2-c1nccs1)\c1ccncc1",7.4
"CHEMBL4077675","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Br)ccc2n(C)c1=O",5.37
"CHEMBL1682850","Cn1c(N2CCC(O)(c3ccccc3)CC2)cc(-c2ccncn2)cc1=O",8.07
"CHEMBL1682853","Cn1c(N2CCCC(c3ccccc3)C2)cc(-c2ccncn2)cc1=O",6.94
"CHEMBL4080416","Cl.Cn1c(N2CCNC(c3ccccc3F)C2)nc(-c2ccncn2)cc1=O",8.09
"CHEMBL111620","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ncc(C(F)(F)F)cc1Cl",7.58
"CHEMBL4529655","Cc1ccc(C(=O)CC2(O)C(=O)Nc3ccc(Nc4ccco4)cc32)cc1",5.76
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",7.11
"CHEMBL3899197","COc1ccnc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)c1C(F)(F)F",5.68
"CHEMBL4080101","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Cl)ccc2n(CC)c1=O",5.5
"CHEMBL4069382","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Cl)ccc2n(C)c1=O",5.22
"CHEMBL4643095","NCCCn1cc(C2=C(c3cccc4ccccc34)C(=O)NC2=O)c2cccnc21",7.51
"CHEMBL4062211","CCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.29
"CHEMBL4441042","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CCCO3)c2)[nH]1",6.28
"CHEMBL4452831","COc1ccc(CNC(=O)Nc2nc3ccc(C(C)=O)cc3s2)cc1",5.65
"CHEMBL4454916","O=C1Nc2ccc(NC(=O)c3ccccc3)cc2/C1=C/c1ccc(O)cc1",5.36
"CHEMBL4440139","O=C1Nc2ccccc2C12CC2c1ccccn1",5.91
"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
"CHEMBL3647954","CCOC(=O)c1cc2c(N3CCCC(Nc4nc(N)c(C(C)=O)s4)C3)nc(-c3ccc(Cl)cc3Cl)cn2n1",8.1
"CHEMBL2016642","O=C1NC(=O)/C(=C/c2cccnc2)S1",5.06
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.4
"CHEMBL4761239","CCNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1",6.94
"CHEMBL4635900","O=C(NCC1CCCO1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.26
"CHEMBL4755345","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O",7.2
"CHEMBL4865061","O=C(Nc1cncc(OCC2CCN(Cc3ccccc3F)CC2)c1)c1ccnc(NC(=O)C2CC2)c1",7.11
"CHEMBL4064706","CCCCCCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.93
"CHEMBL1809116","O=c1[nH]cc(-c2cccc(Cl)n2)c2sc(-c3ccncc3)cc12",5.4
"CHEMBL4759230","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC(C)(C)C",6.78
"CHEMBL1969664","N#Cc1ccc2[nH]c(O)c(-c3ccc(CN4CCOCC4)cn3)c2c1",7.51
"CHEMBL4076026","CCCCCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.72
"CHEMBL4095674","c1cc(-c2cn(CCCN3CCOCC3)c3cnccc23)ccn1",5.12
"CHEMBL4288568","CCOC(O)(Nc1ccc(C(=O)O)cc1)Nc1nc2c(s1)CC(N1C(=O)c3ccccc3C1=O)CC2",5.34
"CHEMBL4173598","O=C1NC(=O)/C(=C/c2cc3ccccc3nc2Cl)S1",5.21
"CHEMBL4160653","COc1ccc2c(c1)c(/C=C1\SC(=O)NC1=O)cn2C",6.05
"CHEMBL3827844","COc1ccc(Nc2nnc(Cn3c(C)nc4ccccc43)s2)cc1",6.82
"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
"CHEMBL348505","O=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(C(=O)O)c1",6.54
"CHEMBL156684","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1ccc(O)c(Cl)c1",6.76
"CHEMBL4285481","CCOC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCNc1c2c(nc3ccccc13)CCCC2",6.75
"CHEMBL4787876","CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc(-c6ccccc6)c[nH]5)cc4)oc23)CC1",6.45
"CHEMBL3735579","COC(=O)c1csc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)n1",6.89
"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
"CHEMBL4203924","O=S(=O)(c1ccccc1)N1CC(c2cccc3ccccc23)Oc2ccccc21",5.39
"CHEMBL4203444","O=C1N/C(=N\c2ccc(O)cc2)S/C1=C1\C(=O)Nc2ccc(Br)cc21",5.84
"CHEMBL4289675","O=C(Nc1ccccn1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.46
"CHEMBL4287074","CC(C)(C)NC(=O)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.32
"CHEMBL216543","O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O",6.7
"CHEMBL4207719","O=C1NC(=O)N(c2ccccc2)/C1=C/Nc1ccc([N+](=O)[O-])cc1",5.63
"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",4.95
"CHEMBL4860979","CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c(F)c1",4.02
"CHEMBL4761372","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",7.14
"CHEMBL156277","COc1ccccc1C1=C(Nc2cccc(Cl)c2)C(=O)NC1=O",7.85
"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