"Molecule ChEMBL ID","Smiles","pIC50"
"CHEMBL69588","COc1cccc(-n2ncc3c(N/N=C/c4cccc(N)c4)ncnc32)c1",8
"CHEMBL2158866","CCN(CC)S(=O)(=O)c1cc(Nc2nccc(-c3ccnc(-c4ccc(NC(=O)NC)cc4)c3)n2)ccc1Cl",6.48
"CHEMBL103055","CCN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1",7.75
"CHEMBL368246","CC(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",8.3
"CHEMBL77641","Cc1c(-c2ccc(O)cc2)[nH]c2nccnc12",6.28
"CHEMBL109834","CN(C)CCCn1cc(C2=C(c3ccccc3Cl)C(=O)NC2=O)c2cccnc21",7.82
"CHEMBL132223","O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCn1cc2c2cccnc21",6.21
"CHEMBL346066","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1cccc(Cl)c1",6.98
"CHEMBL1082237","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12",7.36
"CHEMBL570580","CCc1cc2c(c3cc(OC)c(OC)cc13)C(=O)NC2=O",7.04
"CHEMBL469736","N#Cc1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1",7.04
"CHEMBL404175","O=C(O)CCc1ccc(Nc2ncc([N+](=O)[O-])c(NC34CC5CC(CC(C5)C3)C4)n2)cc1",6.98
"CHEMBL549804","CCCCNc1nccc(-c2cc(C(=O)NCCCc3cccnc3)c(=O)[nH]n2)n1",7.44
"CHEMBL554295","O=c1sn(CCc2ccccc2)c(=O)n1Cc1ccccc1",5.52
"CHEMBL325654","COc1cc2c(cc1OC)-c1[nH]c3ccc(C#N)cc3c1CC(=O)N2",7.75
"CHEMBL3699444","COc1cc(C2=C(c3cn(CCOC(=O)C(N)CC(C)C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",7.92
"CHEMBL582853","Cc1ccc(-c2ccc3occ(-c4ccncc4)c3c2)o1",7.11
"CHEMBL143743","Cc1sc(C(=O)CCl)cc1C(=O)CCl",5.3
"CHEMBL1957098","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cn1",5.7
"CHEMBL2391125","COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c(C#N)c1",7.5
"CHEMBL142327","Cc1ccsc1C(=O)CCl",4.12
"CHEMBL183038","O=C(Nc1ncnc2oc(-c3ccccc3)cc12)C1CCCC1",7.7
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",6.98
"CHEMBL69710","[Cl-].[Li+]",5.18
"CHEMBL2386090","O=C1NC(=O)C(c2cn3c4c(cccc24)CN(C(=O)c2cnccn2)CC3)=C1c1coc2ccccc12",9.7
"CHEMBL260577","NC(c1ccc(Cl)cc1)C1CCN(c2ccnc3[nH]ccc23)CC1",5.7
"CHEMBL2207946","O=C1CC(c2cccs2)Sc2ccccc2N1Cc1ccccc1",4.32
"CHEMBL2071613","Cc1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1",4.52
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.7
"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
"CHEMBL3736035","COc1ccc(-c2ccc3[nH]nc(C(=O)NCC4CCN(Cc5ccc(C(=O)O)o5)CC4)c3c2)cn1",4.15
"CHEMBL3765050","O=C(/C=C(O)/C=C/c1ccc(OCc2cc(F)cc(F)c2)cc1)/C=C/c1ccc(OCc2cc(F)cc(F)c2)cc1",5.08
"CHEMBL1834323","C[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",7.36
"CHEMBL4066990","Cl.Cn1c(N2CCNC(c3ccccc3F)C2)nc(-c2ccncc2)cc1=O",7.96
"CHEMBL469508","COc1ccc(CSc2nnc(-c3ccc4ncccc4c3)o2)cc1C(F)(F)F",7.75
"CHEMBL361708","NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1",8
"CHEMBL121543","O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2cc(CC#CO)ccc2N1",6.7
"CHEMBL440411","O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=C1/Nc2ccccc2/C1=N\O",7.1
"CHEMBL398622","Fc1ccccc1-c1cc(NCOc2cccnc2)n2ncc(Br)c2n1",6.89
"CHEMBL260138","N#CCCc1ccc2c(c1)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2",7
"CHEMBL257980","Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2nc(-c3cncnc3)no2)CC1",5.46
"CHEMBL102953","O=C(CBr)c1ccccc1",5.3
"CHEMBL456218","COc1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1F",7.19
"CHEMBL471832","COc1ccc(-c2coc3ccc(-c4nnc(SCc5cccc(C(F)(F)F)c5)o4)cc23)cc1",8.08
"CHEMBL445757","CC(C)Oc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1",4.6
"CHEMBL401303","Clc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1",7.27
"CHEMBL2064518","N#Cc1cccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)c1",7.07
"CHEMBL430574","O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1",7
"CHEMBL1082153","Cn1cc(C2=C(c3cccc(NCC(O)CO)c3)C(=O)NC2=O)c2cc(Cl)ccc21",9.4
"CHEMBL3110139","COc1ccccc1-n1ncc2c3c(c4cccn4c21)C(=O)NC3=O",6
"CHEMBL1081616","COc1cccc(C2=C(c3cn(C)c4cc(F)ccc34)C(=O)NC2=O)c1",7.51
"CHEMBL2386092","O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCCCC2)CC3)=C1c1coc2ccccc12",8.72
"CHEMBL1957949","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4)nc23)cc1",9
"CHEMBL3735621","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)[O-])nc4)CC3)c2c1.[Na+]",6.5
"CHEMBL40835","Cn1nc(N)c2cc(-c3ccccc3)cnc21",4.64
"CHEMBL3735527","C/C=C/C(=O)NCCCN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",5.82
"CHEMBL359486","CN(C)CCCn1nc(C2=C(c3cn(-c4cnc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21",5.41
"CHEMBL46440","Nc1nccc(-c2c[nH]c3cc(Br)ccc23)n1",5.6
"CHEMBL3735095","CCOC(=O)CN1CCC(CNC(=O)c2n[nH]c3ccc(Br)cc23)CC1",6.28
"CHEMBL2163999","N[C@H]1CC[C@H](Nc2cc(Nc3ccc(F)c(Cl)c3)n3nccc3n2)CC1",4.64
"CHEMBL361948","CC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",6.96
"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
"CHEMBL231950","C/C(=C1/SC(=N)NC1=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1",6.37
"CHEMBL188257","COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1",5.3
"CHEMBL77947","COc1ccc(-c2[nH]c3nccnc3c2CC2CCCCC2)cc1",5.17
"CHEMBL334084","COc1ccc2c(c1)NC(=O)Cc1c-2[nH]c2ccc(C(F)(F)F)cc12",6.62
"CHEMBL422714","O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.24
"CHEMBL1801628","Nc1c(Br)cc(C(=O)C(Br)Br)cc1Br",6.3
"CHEMBL3734776","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCCN4C[C@H](C)O[C@H](C)C4)CC3)c2c1",5.68
"CHEMBL4070897","CCCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.63
"CHEMBL4290903","COc1ccc(CNC(=O)c2ccc(C3CC(=O)N(Cc4ccccc4[N+](=O)[O-])c4ccccc4S3)cc2)cc1",4.57
"CHEMBL4283032","Cc1ccc(CNC(=O)c2ccc(C3CC(=O)N(Cc4ccccc4[N+](=O)[O-])c4ccccc4S3)cc2)cc1",4.75
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",8.15
"CHEMBL4632696","C=CC(=O)Nc1cccc(C2=C(c3cn(C)c4cc(F)ccc34)C(=O)NC2=O)c1",6.7
"CHEMBL1834317","COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CCCC3)c12",5.82
"CHEMBL3361128","O=C1/C(=C\c2ccc(O)c(O)c2)Oc2ccccc21",5.58
"CHEMBL257575","O=C(O)c1ccc(Nc2ncc3nnn(C45CC6CC(CC(O)(C6)C4)C5)c3n2)cc1",7.29
"CHEMBL2062585","CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2CCC(=O)O",5.22
"CHEMBL206659","CS(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1",4.37
"CHEMBL260135","Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12",6.6
"CHEMBL6291","Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21",7.42
"CHEMBL2064628","CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)C(C)(C)C)n[nH]c2C1(C)C)c1ccccc1",6.64
"CHEMBL347647","O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1ccccc1",6.67
"CHEMBL306498","CCCCc1c(-c2ccc(OC)cc2)[nH]c2nccnc12",6.04
"CHEMBL3673435","COc1cc(F)ccc1-c1ccnc(NC(=O)C2CCC(NC(C)=O)C2)c1",6.07
"CHEMBL1761791","Nc1nc(Nc2cccnc2)sc1C(=O)c1ccccc1F",7.35
"CHEMBL325654","COc1cc2c(cc1OC)-c1[nH]c3ccc(C#N)cc3c1CC(=O)N2",7.75
"CHEMBL95477","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cccc(O)c2N1",5.37
"CHEMBL1086638","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(N)cc3)ccc12",7.12
"CHEMBL3763264","O=C(/C=C(O)/C=C/c1ccc(OCc2cccc(F)c2)cc1)/C=C/c1ccc(OCc2cccc(F)c2)cc1",4.77
"CHEMBL260329","CCCC(=O)Nc1n[nH]c2ncc(-c3cccc4ccccc34)cc12",6.62
"CHEMBL407002","CCCC(=O)Nc1n[nH]c2ncc(-c3cccnc3)cc12",7.96
"CHEMBL1086780","CCCC(=O)Nc1n[nH]c2cc(Br)ccc12",6.7
"CHEMBL361708","NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1",8
"CHEMBL118406","Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccsc1-3",5.89
"CHEMBL516261","COCc1ccc2c(C3=C(c4cn(C)c5ccc(F)cc45)C(=O)NC3=O)coc2c1",7.62
"CHEMBL4519366","Cc1ccc(-c2ccc(/C=C3/SC(=N)NC3=O)o2)cc1Cl",5.84
"CHEMBL1809117","N#Cc1cscc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12",7.9
"CHEMBL347134","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.04
"CHEMBL159149","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cccc(C(=O)O)c1",7.1
"CHEMBL404507","Nc1ncnc2oc(-c3cccnc3)c(-c3ccc(NS(=O)(=O)c4cccs4)cc3)c12",7.64
"CHEMBL2386109","COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccnc21",7.24
"CHEMBL77066","COc1ccc(-c2cc3[nH]ccnc-3n2)cc1",5.96
"CHEMBL247271","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCCc1ccc(c(N3CCCC3)n1)CCCCn1cc2c2ccccc21",7.62
"CHEMBL2391122","O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1",7.57
"CHEMBL2409175","CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C",5.58
"CHEMBL3632824","NC(=O)c1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1",6.85
"CHEMBL1940251","CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN(C=O)[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21",6.75
"CHEMBL2334793","COC(=O)c1cccc(CN2C(=O)CC(c3ccccc3)Sc3ccccc32)c1",4.56
"CHEMBL2334786","O=C1CC(c2ccccc2)Sc2ccccc2N1Cc1ccccc1",4.37
"CHEMBL3093047","Cn1c(OCCc2ccccc2)nc(-c2ccncc2)cc1=O",6.7
"CHEMBL186290","Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1=O)cn3CCN(C(=O)N1CCCCC1)C2",8.28
"CHEMBL261882","CN1CCC(C(=O)Nc2n[nH]c3nc(-c4ccccc4)c(Br)cc23)CC1",6.42
"CHEMBL406062","CCCC(=O)Nc1n[nH]c2ncc(-c3ccc4ccccc4c3)cc12",6.77
"CHEMBL78165","Cc1c(-c2ccc(Cl)cc2)[nH]c2nccnc12",5.77
"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
"CHEMBL179725","CC(C)C(=O)N1CCn2cc(C3=C(C4=CN=[N+]5C=CC=CC45)C(=O)NC3=O)c3cccc(c32)C1",7.89
"CHEMBL427909","O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)c(-c3ccccc3)cc12)C1CC1",7.62
"CHEMBL4474903","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.73
"CHEMBL491647","COCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c12",9.64
"CHEMBL346371","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccccc1",6.85
"CHEMBL257370","OC12CC3CC(C1)CC(Nc1nc(N[C@H]4CC[C@H](O)CC4)ncc1Cl)(C3)C2",6.64
"CHEMBL2042135","C[C@H](/C=C\C(F)(F)F)Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O",7.16
"CHEMBL2386097","O=C1NC(=O)C(c2cn(CCCO)c3ccc(F)cc23)=C1c1coc2ccccc12",7.82
"CHEMBL3736476","COC(=O)c1coc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)n1",6.44
"CHEMBL4446355","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)[C@H]3C[C@@H](Cl)C3)c2)[nH]1",6.77
"CHEMBL2022419","Cl.c1ccc(-n2s/c(=N/Cc3cccnc3)nc2-c2cccc3ccccc23)cc1",6.05
"CHEMBL1630483","COc1ccc(Nc2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc1",7.28
"CHEMBL156801","CN(C1=C(c2cccc([N+](=O)[O-])c2)C(=O)NC1=O)c1ccccc1",5.85
"CHEMBL260577","NC(c1ccc(Cl)cc1)C1CCN(c2ccnc3[nH]ccc23)CC1",6.23
"CHEMBL400240","CS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1",6.35
"CHEMBL257562","O=C(O)c1ccc(Nc2ncc3[nH]c(=O)n(-c4ccccc4)c3n2)cc1",5.4
"CHEMBL254758","Cc1cc(C)cc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c1",6.05
"CHEMBL3410088","Cc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(N)=O",7.43
"CHEMBL3410087","NC(=O)c1cnc(-c2ccnc(NC(=O)C3CC3)c2)s1",7.89
"CHEMBL410319","CCCC(=O)Nc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",6.2
"CHEMBL572560","Cc1ccc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3n2)o1",6.57
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.3
"CHEMBL1210405","N#Cc1cccc(-c2nc3c(NC(=O)C4CC4)ncnc3[nH]2)c1",6.11
"CHEMBL1099297","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@@H](CCN)c3ccccc3)cc21",7.39
"CHEMBL1164262","Cn1nccc1CNC(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1",5.9
"CHEMBL52551","SC1=Nc2ccccc2-c2[nH]c3ccc(Br)cc3c2C1",5.7
"CHEMBL4061578","COc1cccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)c1.Cl",7.96
"CHEMBL1088149","COc1ccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c(OC)c1",8.62
"CHEMBL120078","O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2cccnc2N1",5.28
"CHEMBL258029","Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cncnc4)no3)C(C)C2)c1",5.58
"CHEMBL427726","Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)cc1C",4.8
"CHEMBL1642655","CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1",6.08
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.85
"CHEMBL596073","Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12",5.41
"CHEMBL4078869","CC[C@@H]1CN(Cc2ccccc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",7.37
"CHEMBL4797249","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccc(Cl)s1",5.53
"CHEMBL4783062","CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5cccc(Cl)c5)c4)no3)cc2)cc1",6.72
"CHEMBL1081972","Cn1cc(C2=C(c3cccc(C[C@H](O)CO)c3)C(=O)NC2=O)c2ccccc21",8.09
"CHEMBL3110142","Cc1ccccc1-n1nc(C)c2c3c(c4cccn4c21)C(=O)NC3=O",6.36
"CHEMBL2048677","COc1ccncc1NC(=O)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12",8.52
"CHEMBL4104714","Cn1c(N2CCNC(c3ccc(Cl)cc3)C2)nc(-c2ccncn2)cc1=O",8.77
"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
"CHEMBL4091320","COCCn1cc(-c2ccncc2)c2ccncc21",4.53
"CHEMBL333066","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cc(I)ccc2N1",5.38
"CHEMBL2203553","COc1cnc(/C=C/c2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O",5.91
"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
"CHEMBL317964","Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",6.89
"CHEMBL121957","O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2cc(I)ccc2N1",5.66
"CHEMBL2386273","COCCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c12",7.95
"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
"CHEMBL2024372","Br.CCOC(=O)C/N=c1\nc(-c2ccc(OC)cc2)n(-c2ccccc2)s1",6.3
"CHEMBL4090044","C[C@H]1CNCCN1c1nc(-c2ccncc2)cc(=O)n1C",6.04
"CHEMBL356459","O=C(CCl)c1cc(Cl)sc1Cl",5.3
"CHEMBL330398","COc1cccc2c1NC(=O)Cc1c-2[nH]c2ccc(Br)cc12",4.8
"CHEMBL328194","COc1cc2c(cc1OC)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2",7.12
"CHEMBL419273","COc1ccc(-c2[nH]c3nccnc3c2C)cc1OC",5.7
"CHEMBL77095","CCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12",5.75
"CHEMBL4080891","Cn1c(N2CCNC(c3cccc(Cl)c3)C2)nc(-c2ccncc2)cc1=O",8.27
"CHEMBL6291","Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21",8.55
"CHEMBL568905","O=C1NC(=O)/C(=C/c2ccc(-c3ccsc3)cc2)N1",5.19
"CHEMBL290184","O=C1NC(=O)/C(=C/c2ccc(Cl)cc2)N1",4.74
"CHEMBL1957092","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1F",7.5
"CHEMBL185922","O=C(Nc1ncnc2oc(-c3ccc(F)cc3)cc12)C1CCCC1",6.66
"CHEMBL26241","CCn1sc(=O)n(Cc2ccccc2)c1=O",5.15
"CHEMBL3942619","COc1ccc(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCC(N)CC3)n2)cc1",9.7
"CHEMBL4465183","O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C\c1ccccn1",4.7
"CHEMBL256306","O=C(O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3)n2)cc1",6.31
"CHEMBL3648680","Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)[C@H](F)CC1",4.64
"CHEMBL574159","CC[S+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",7.46
"CHEMBL3734776","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCCN4C[C@H](C)O[C@H](C)C4)CC3)c2c1",5.68
"CHEMBL4068148","C[C@@H]1CNCCN1c1nc(-c2ccncn2)cc(=O)n1C",7.89
"CHEMBL102953","O=C(CBr)c1ccccc1",5.3
"CHEMBL1938959","Cc1ccccc1-n1cc(-c2ccccn2)nn1",6.31
"CHEMBL178737","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2",8.89
"CHEMBL66543","COc1cccc(-n2ncc3c(N/N=C/c4ccc(C#N)cc4)ncnc32)c1",7.8
"CHEMBL317964","Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",6.89
"CHEMBL66900","CCc1nn(-c2cccc(OC)c2)c2ncnc(N/N=C/c3ccncc3)c12",7.9
"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
"CHEMBL2062581","CC(=O)Nc1ccc2[nH]cc(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1",6.6
"CHEMBL160585","COc1ccccc1C1=C(N2CCc3ccccc32)C(=O)NC1=O",6.73
"CHEMBL3736455","COc1cncc(-c2ccc3[nH]nc(C(=O)NCC4CCN(CC(=O)O)CC4)c3c2)c1",7.75
"CHEMBL1084693","N#Cc1ccc(-c2ccc3c(NC(=O)CCC(=O)O)n[nH]c3c2)cc1",4.69
"CHEMBL1096290","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CN3CCCC3)cc21",5.57
"CHEMBL521774","COc1ccc2c(C3=C(c4cn(C)c5cc(Cl)c(F)cc45)C(=O)NC3=O)coc2c1",6.06
"CHEMBL482632","COc1cccc2c(C3=C(c4cn(C)c5cc(C(F)(F)F)ccc45)C(=O)NC3=O)coc12",6.08
"CHEMBL489410","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(O)c21",7.26
"CHEMBL1801613","Cl.NCC(=O)c1ccc(Br)cc1",4
"CHEMBL1085919","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(N(C)C)cc3)ccc12",4.91
"CHEMBL3735291","COC(=O)c1ccoc1CN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",6.64
"CHEMBL3699446","COc1cc(C2=C(c3cn(CCCO)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",8.7
"CHEMBL1091082","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(F)cc3)cc12",6.89
"CHEMBL1092134","O=C(Nc1ccccc1)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12",6.57
"CHEMBL1824333","COc1ccc(CNC(=O)Nc2nc3ccc(C#N)cc3s2)cc1",6.96
"CHEMBL4535643","Nc1ncc(-c2ccncc2)cc1NC(=O)c1ccnc(NC(=O)C2CC2)c1",6.7
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL331000","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccc(O)cc2N1",7.75
"CHEMBL1682851","COc1ccccc1[C@H]1CN(c2cc(-c3ccncn3)cc(=O)n2C)CCO1",8.21
"CHEMBL3410109","NC(=O)c1cnc(-c2ccnc(NC(=O)C3CC3)c2)cn1",7.52
"CHEMBL63915","COc1cccc(-n2ncc3c(N/N=C/c4ccc(CN(C)C)cc4)ncnc32)c1",8.3
"CHEMBL2207938","O=C1CC(c2ccco2)Sc2ccccc2N1Cc1ccccc1",4.11
"CHEMBL576540","Cc1nnc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)[nH]1",7.09
"CHEMBL1809120","COc1cc(F)ccc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12",6.8
"CHEMBL1809114","O=c1[nH]cc(-c2ccc3c(c2)OCCO3)c2sc(-c3ccncc3)cc12",6.2
"CHEMBL1082235","CCCC(=O)Nc1n[nH]c2cc(Cl)ccc12",6.45
"CHEMBL1276317","O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCC(O)CO",6.96
"CHEMBL404689","CC(C)(C)n1c(=O)n(-c2ccccc2)c2nc(Nc3ccccc3)ncc21",5.62
"CHEMBL402541","O=C(O)COc1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1",7.89
"CHEMBL329505","O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2ccccc2N1",7.52
"CHEMBL494089","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21",6.86
"CHEMBL361708","NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1",8
"CHEMBL562023","Cn1cc(C2=C(c3cc(Cl)ccc3Cl)C(=O)NC2=O)c2ccccc21",8.15
"CHEMBL318911","O=C1Cc2c([nH]c3c(Br)cccc23)-c2ccccc2N1",6.22
"CHEMBL444160","O=c1ccc2nccc3c4ccc(O)cc4n1c23",5.17
"CHEMBL2435287","Cn1cc(-c2csc(-c3c[nH]c4ccccc34)n2)c2cccnc21",4.4
"CHEMBL1801623","N#Cc1ccc(C(=O)C(Br)Br)cc1",5.82
"CHEMBL4452978","O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(C(=O)O)cc2)o1",6.13
"CHEMBL1830064","COc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2",7.05
"CHEMBL554082","Nc1nc(Nc2ccccc2)sc1C(=O)C1CC1",5.62
"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
"CHEMBL334031","O=C1Cc2c([nH]c3ccc(Cl)cc23)-c2sccc2N1",6.4
"CHEMBL48082","Nc1nccc(-c2c[nH]c3ccccc23)n1",3.46
"CHEMBL77540","Cc1c(-c2ccc(OS(=O)(=O)N(C)C)cc2)[nH]c2nccnc12",6.3
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.27
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.14
"CHEMBL3593777","N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1",6.01
"CHEMBL250509","Cn1cc(C2=C(c3cccc(OCCN)c3)C(=O)NC2=O)c2ccccc21",7.16
"CHEMBL54547","Cn1cc(C2=C(c3cccc(N)c3)C(=O)NC2=O)c2ccccc21",8.74
"CHEMBL1957954","O=C(NCCCn1ccnc1)c1ccc(O)c2[nH]c(-c3ccc(Cl)cc3Cl)nc12",7.82
"CHEMBL3099842","O=C1NC(=O)C(c2n[nH]c3ncccc23)=C1c1c[nH]c2ccccc12",5.14
"CHEMBL563121","Cn1cc(C2=C(c3nn(CCCN4CCCCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",5.58
"CHEMBL2386101","CNCCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)ccc21",6.7
"CHEMBL2022412","Br.c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2cccc3ccccc23)cc1",5.7
"CHEMBL291425","CC(=O)Nc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",6.8
"CHEMBL3091530","Cn1c(N2CCO[C@H](c3ccc(F)cc3)C2)nc(-c2ccncc2)cc1=O",7.11
"CHEMBL1087499","CN(C)c1nc2ccc1CCCN1C=C(C3=C(C(=O)NC3=O)c3cn(c4ccccc34)CCC2)N2C=CC=CC12",8.15
"CHEMBL3735730","O=C([O-])c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)o1.[Na+]",6.68
"CHEMBL3120496","O=c1ccc2nccc3c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4n1c23",4.94
"CHEMBL3099833","Cn1cc(C2=C(c3nn(CCCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",6.34
"CHEMBL368895","CN(C)CCCn1nc(C2=C(c3cn(-c4ccc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21",5.72
"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
"CHEMBL468963","CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2C(F)(F)F)CC1",7.8
"CHEMBL3093045","CCCn1c(CCCc2ccccc2)nc(-c2ccncc2)cc1=O",5.01
"CHEMBL399121","COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O",4.57
"CHEMBL251196","Brc1cnn2c(NCc3cccnc3)cc(C3CCNCC3)nc12",6.39
"CHEMBL77416","c1ccc(-c2cc3[nH]ccnc-3n2)nc1",4.82
"CHEMBL336179","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCOCCn1cc2c2ccccc21",7.58
"CHEMBL109944","COCCCn1cc(C2=C(c3ccccc3O)C(=O)NC2=O)c2cccnc21",7.35
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.47
"CHEMBL4456432","NC(=O)c1ncc(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.33
"CHEMBL408634","Nc1n[nH]c2nnc(-c3ccccc3)cc12",6.28
"CHEMBL156987","O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(Cl)c(C(=O)O)c1",7.12
"CHEMBL157089","COc1ccccc1C1=C(Nc2ccc(O)c(Cl)c2)C(=O)NC1=O",6.86
"CHEMBL1093390","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccc(O)cc3)cc12",7.25
"CHEMBL603197","Cc1n[nH]c2cnc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12",6.17
"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
"CHEMBL2046466","O=C(NCCCc1ccc(Cl)nc1)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12",7.77
"CHEMBL2048675","Cc1ccncc1NC(=O)c1ccnc2[nH]c(N3CCC(c4ccccc4)C3)nc12",7.52
"CHEMBL4568120","C=CCOC(=O)c1cc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)ccc1Cl",6.66
"CHEMBL470565","COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1",6.66
"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
"CHEMBL142764","O=C(CCl)c1ccc(Br)s1",5
"CHEMBL3093053","Cn1c(NCC(=O)c2ccccc2F)nc(-c2ccncc2)cc1=O",7.57
"CHEMBL67374","COc1cccc(-n2ncc3c(N/N=C/c4ccc(C(=O)NCCN(C)C)cc4)ncnc32)c1",7.8
"CHEMBL326531","O[C@]12C=C(c3[nH]ccc4c5ccccc5nc3-4)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@@H]21",5.08
"CHEMBL3091531","Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncc2F)cc1=O",8.13
"CHEMBL2024369","Br.COc1ccc(-n2s/c(=N/CCO)nc2-c2ccccc2)cc1",5.34
"CHEMBL2391133","O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",6.79
"CHEMBL2391132","N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)c1",7.08
"CHEMBL2064516","N#Cc1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1",7.19
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL1809118","COCc1ccccc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12",7
"CHEMBL1957079","COc1ccc(-c2ocnc2C(=O)NCC2CCC(C(=O)N(C)C)CC2)cc1",6.5
"CHEMBL1957086","O=C(NCc1ccncc1)c1ncoc1-c1cccc(O)c1",6.2
"CHEMBL407374","CCCC(=O)Nc1n[nH]c2ncccc12",5.63
"CHEMBL3093033","Cc1cccc(C(=O)CNc2nc(-c3ccncc3)cc(=O)n2C)c1",7.42
"CHEMBL3736458","CCCC(=O)NCCCN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",6.12
"CHEMBL215803","C[C@@H]1C[C@H]2CN1CCn1nc3c(cccc3c1O)-c1nc3c(cccc3nc1O)O2",7.89
"CHEMBL2048662","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccsc4)nc23)cc1",8.52
"CHEMBL2048668","CN(C)S(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4)nc23)cc1",7.57
"CHEMBL2048678","CCOc1ccncc1NC(=O)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12",8.52
"CHEMBL250148","Brc1cnn2c(NCOc3cccnc3)cc(-c3ccccc3)nc12",6.22
"CHEMBL3735500","COC(=O)c1coc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)n1",6.68
"CHEMBL3734985","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2c1",6.51
"CHEMBL3398201","CCCCn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccccc21",7.16
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",7.64
"CHEMBL3827727","Cc1nc2ccccc2n1Cc1nnc(Nc2ccc([N+](=O)[O-])cc2)s1",6.97
"CHEMBL1630452","Cc1ccc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1Cl",7.77
"CHEMBL1630467","O=[N+]([O-])c1ccc(-c2nnc(Nc3ccccc3)o2)cc1",6.68
"CHEMBL3401122","CC[C@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C",7.52
"CHEMBL4071797","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(C)c1=O",5.14
"CHEMBL3764532","O=C(/C=C(O)/C=C/c1ccc(OCc2ccc(F)cc2F)cc1)/C=C/c1ccc(OCc2ccc(F)cc2F)cc1",5.02
"CHEMBL4635680","O=C(NCC1CCCOC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.7
"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
"CHEMBL4077172","O=C1Cc2cc(Br)ccc2/C1=c1/[nH]c2ccccc2/c1=C\O",8.3
"CHEMBL1957226","COc1cc(CNC(=O)c2ncoc2-c2ccc(OC)c(Cl)c2)ccn1",7.5
"CHEMBL2064537","COCC1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1",6.63
"CHEMBL3827702","Cc1nc2ccccc2n1Cc1nnc(Nc2ccc(Cl)cc2)s1",6.84
"CHEMBL4204473","Cc1ccc(CN2C(=O)C(c3cccc4ccccc34)Oc3ccccc32)cc1",4.3
"CHEMBL2024365","Br.COc1ccc(-n2s/c(=N/Cc3cccnc3)nc2-c2ccccc2)cc1",5.39
"CHEMBL3884319","CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21",5.53
"CHEMBL3093036","CCCCc1nc(-c2ccncc2)cc(=O)[nH]1",5.89
"CHEMBL1630475","CS(=O)(=O)c1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1",6.17
"CHEMBL2024373","Br.CCCCC/N=c1\nc(-c2ccc(OC)cc2)n(-c2ccccc2)s1",6.52
"CHEMBL2024371","Br.COc1ccc(-c2n/c(=N\CCO)sn2-c2ccccc2)cc1",5.92
"CHEMBL2022414","Br.c1ccc(-n2s/c(=N/Cc3cccnc3)nc2-c2cccc3ccccc23)cc1",5.68
"CHEMBL1834124","COc1c(NCCNc2cccc3ccccc23)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12",4.58
"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
"CHEMBL4569903","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccc2c(c1)CCO2",6.99
"CHEMBL337642","O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCOCCn1cc2c2cccnc21",7.32
"CHEMBL3647957","N#Cc1ccc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cn3nc(CNC4CC4)cc23)nc1",7.1
"CHEMBL4474740","Cc1nc(-c2ccc(F)c(F)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.23
"CHEMBL1957229","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C)n2)cc1Cl",7.4
"CHEMBL3091464","COc1cccc([C@H]2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCO2)c1",8.34
"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
"CHEMBL1682838","CCN(CC)c1cc(-c2ccncn2)cc(=O)n1C",7.3
"CHEMBL3911800","O=C1NC(=O)/C(=C/c2ccncc2)S1",5.85
"CHEMBL4071667","CN1CCN(c2nc(-c3ccncn3)cc(=O)n2C)CC1",6.2
"CHEMBL4074586","C[C@@H]1CN(c2cccc(C#N)c2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",8.66
"CHEMBL4088777","Cl.Cn1c(N2CCNC(c3cccc(Br)c3)C2)nc(-c2ccncn2)cc1=O",8.7
"CHEMBL257823","O=C(NCCCN1CCN(c2ccccc2F)CC1)c1nc(-c2cncnc2)no1",5.52
"CHEMBL183171","O=C(Nc1ncnc2oc(-c3ccc(Cl)cc3)cc12)C1CCCC1",6.26
"CHEMBL249165","CSc1cc(NCc2cccnc2)n2ncc(Br)c2n1",5.93
"CHEMBL3735613","CCOC(=O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)o1",6.58
"CHEMBL2207946","O=C1CC(c2cccs2)Sc2ccccc2N1Cc1ccccc1",4.32
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",6.98
"CHEMBL1834322","C[C@@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",6.25
"CHEMBL4449662","O=C(CNC(=O)c1ccc2[nH]cc(-c3ccncc3)c2c1)NCCc1c[nH]c2ccccc12",4.47
"CHEMBL1938966","c1cnc2cc(-c3cnnn3C3C4CC5CC(C4)CC3C5)ccc2n1",5.55
"CHEMBL3969394","O=C1Nc2ncccc2N[C@@H]1Cc1c[nH]c2ccccc12",4.75
"CHEMBL103009","COc1ccc(C(=O)CBr)cc1",6
"CHEMBL1801629","O=C(c1ccccn1)C(Br)Br",5.6
"CHEMBL2071610","N#Cc1ccc2nc(Nc3ccc(-c4cccnc4F)cc3)[nH]c2c1",4.62
"CHEMBL1957100","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)nc1Cl",5.5
"CHEMBL120355","Nc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",4.92
"CHEMBL259270","O=C(Nc1n[nH]c2nc(-c3ccccc3)c(Br)cc12)C1CC1",7.12
"CHEMBL3735796","O=C(NCC1CCN(CCc2ccccc2)CC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.17
"CHEMBL3401119","CC[C@@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C",7.72
"CHEMBL4176856","CCNC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1",6.55
"CHEMBL1630466","N#Cc1ccc(-c2nnc(Nc3ccccc3)o2)cc1",6.61
"CHEMBL3091543","Cn1c(N2CCO[C@@H](c3ccc(C#N)cc3F)C2)nc(-c2ccncn2)cc1=O",8.19
"CHEMBL560585","Cn1cc(C2=C(c3nn(CCCO)c4ncccc34)C(=O)NC2=O)c2ccccc21",5.96
"CHEMBL209148","COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1",4.44
"CHEMBL1957958","CCN1CCN(C(=O)c2ccc(CCNC(=O)c3ccc(O)c4[nH]c(-c5cccs5)nc34)cc2)CC1",7.34
"CHEMBL1957228","COc1ccc(-c2ocnc2C(=O)NCc2ccnnc2)cc1Cl",7.7
"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
"CHEMBL218301","CCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O",5.21
"CHEMBL319373","COc1cc2c(cc1OC)-c1[nH]c3ccc(Br)cc3c1CC(=O)N2",7
"CHEMBL4576003","Cc1nc(-c2cccs2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.16
"CHEMBL2048659","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4)nc23)cc1",8.4
"CHEMBL4066075","N#Cc1cccc2c(-c3ccnc(N)c3)c[nH]c12",4.86
"CHEMBL4105346","Cl.Cn1c(N2CCN[C@@H](c3ccc(Cl)cc3)C2)nc(-c2ccncn2)cc1=O",8.92
"CHEMBL4451197","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1nc2ccccc2[nH]1",7.21
"CHEMBL3928145","Nc1ncc(-c2nc(N3CCOCC3)ccc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1C[C@@H]2CC[C@H](C1)[C@H]2N",5
"CHEMBL3763944","COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)ccc1O",6.05
"CHEMBL4449010","O=C(CCCCCNC(=S)Nc1ccc2c(c1)C(=O)NC2=O)NO",5.57
"CHEMBL1834328","CC1(C)COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn(c23)C1",6.8
"CHEMBL4278287","COc1ccc2nc3c(c(NCCCNC(=O)c4sc(-c5ccnc(NC(=O)C6CC6)c5)nc4OC)c2c1)CCCC3",7.19
"CHEMBL24773","CCCCn1c(=O)sn(CC)c1=O",4.16
"CHEMBL103506","CCN1CCOCCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1",8.4
"CHEMBL24311","CCn1sc(=O)n(Cc2ccccc2)c1=S",5.22
"CHEMBL4643895","CCc1ccc(-n2cc(CSc3nnc(Cn4c(C(F)(F)F)nc5ccccc54)o3)nn2)cc1",6.41
"CHEMBL4632910","COc1cc2c(CNC3CCN(S(C)(=O)=O)CC3)cc3c(c2cc1OC)C(=O)NC3=O",6.44
"CHEMBL4475312","NC(=O)c1nc(-c2ccccc2O)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.64
"CHEMBL404488","CS(=O)(=O)Nc1ccc(-c2c(-c3cccnc3)oc3ncnc(N)c23)cc1",6.32
"CHEMBL3926696","N=C1NC(=O)/C(=C/c2ccc(O)c(C(=O)O)c2)S1",7.07
"CHEMBL4082385","COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1C.Cl",7.25
"CHEMBL4214720","O=C1c2cccn2-c2ccccc2SC1c1cccc2ccccc12",4.8
"CHEMBL4065388","Nc1nccc(-c2c[nH]c3cc(Cl)ccc23)n1",4.97
"CHEMBL4075801","Cl.Cn1c(N2CCN[C@H](c3ccc(Cl)cc3)C2)nc(-c2ccncc2)cc1=O",6.96
"CHEMBL4077350","COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1C(C)=O",5.77
"CHEMBL4161007","Cc1ccc2ncc(C3=C(c4cn5c6c(cccc46)CN(C=O)C(N4CCCCC4)C5)C(=O)NC3=O)n2c1",8.28
"CHEMBL1518160","O=C(O)CCC(=O)N1N=C(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1c1ccco1",4.86
"CHEMBL4759253","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccccc2F)CC1",6.58
"CHEMBL361894","c1cnn2ncc(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c2c1",9
"CHEMBL4204838","O=C1C(c2cccc3ccccc23)Oc2cc3c(cc2N1Cc1ccc(F)cc1)OCO3",5.09
"CHEMBL3969156","COc1cc(C2=C(c3cn(CCO)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",8.52
"CHEMBL3827901","Cc1nc2ccccc2n1CC(=O)NNC(=O)Cc1ccc(Cl)cc1",6.88
"CHEMBL4753347","NC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1",7.37
"CHEMBL4790790","COc1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)cc1",4.81
"CHEMBL4647659","CC(C)Oc1ccc(F)c(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCC[C@@H](C(=O)O)C3)n2)c1",7.8
"CHEMBL361708","NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1",8
"CHEMBL143090","O=C(CCl)c1ccc(Cl)cc1",5.6
"CHEMBL1834321","COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(CCC(C)C)c12",4.8
"CHEMBL3735779","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4nc(C(=O)O)cs4)CC3)c2c1",7.3
"CHEMBL362558","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2",8.89
"CHEMBL76941","C=CCc1c(-c2ccc(OC)cc2)[nH]c2nccnc12",6.22
"CHEMBL40022","c1ccc(CCSc2nnc(-c3ccncc3)o2)cc1",4.54
"CHEMBL4067286","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC2CC2)c1=O",5.28
"CHEMBL346493","COc1cccc(C2=C(Nc3cccc(C(=O)O)c3)C(=O)NC2=O)c1",6.71
"CHEMBL160586","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(Cl)c(C(=O)O)c1",7.55
"CHEMBL247067","CN(C)c1cc2cc(n1)CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2",8.15
"CHEMBL106061","CN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1",7.15
"CHEMBL1834121","CC(C)OCCCNc1c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F",6.96
"CHEMBL142824","Cc1ccc(C(=O)CBr)cc1",5.6
"CHEMBL3093032","Cn1c(NCC(=O)c2cccc(Cl)c2)nc(-c2ccncc2)cc1=O",7.89
"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
"CHEMBL4096472","COc1ccc(C2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCN2)cc1.Cl",8.46
"CHEMBL3909349","Nc1ncc(-c2ncnc3c2CCCC3)nc1C(=O)Nc1ncccc1N1CCC(N)CC1",5.82
"CHEMBL4093559","C[C@@H]1CN(c2ccc(C#N)cc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",8.57
"CHEMBL4556527","N#Cc1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCc4ccncc4)cc23)cc1",7.2
"CHEMBL4867931","COc1cc(NS(=O)(=O)C2CC2)ccc1-c1cnc(N)c(-c2ccc3c(c2)CCNC3=O)c1",4.04
"CHEMBL563143","O=C1NC(=O)C(n2ccc3ncccc32)=C1c1c[nH]c2ccccc12",4.51
"CHEMBL4757470","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCC#Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O",7.71
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",7.64
"CHEMBL3735882","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCN4C[C@H](C)O[C@H](C)C4)CC3)c2c1",5.85
"CHEMBL4063206","COc1cccc(N2CCN(c3nc(-c4ccncn4)cc(=O)n3C)[C@H](C)C2)c1",9.7
"CHEMBL359554","c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1",7.7
"CHEMBL4788108","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",6.62
"CHEMBL3735962","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccccc4)CC3)c2c1",6.6
"CHEMBL4473730","O=C(Nc1cc(-c2[nH]c(CCc3ccccc3)nc2-c2ccc(F)cc2)ccn1)C1CC1",6.88
"CHEMBL4571262","C#CC(=O)c1ccc2nc(NC(=O)NCc3ccc(OC)cc3)sc2c1",5.38
"CHEMBL4450851","COc1cc(/C=C2\C(=O)Nc3ccc(NC(C)=O)cc32)cc(OC)c1OC",6.63
"CHEMBL1773425","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)[nH]1",6.82
"CHEMBL3736399","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)O)o4)CC3)c2c1",6.4
"CHEMBL1682838","CCN(CC)c1cc(-c2ccncn2)cc(=O)n1C",5.66
"CHEMBL1682850","Cn1c(N2CCC(O)(c3ccccc3)CC2)cc(-c2ccncn2)cc1=O",6.21
"CHEMBL4647915","COc1ccc(C2=C(Nc3ccc(C(=O)Nc4ccccc4)cc3)C(=O)NC2=O)cc1",6.77
"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
"CHEMBL4286578","COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1",7.06
"CHEMBL4103031","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2n(C)c1=O",5.39
"CHEMBL3915489","Nc1ncc(-c2ncccc2OC(F)(F)F)nc1C(=O)Nc1ncccc1N1CCC(N)CC1",5.62
"CHEMBL3914252","Nc1ncc(-c2csc(N3CCOCC3)n2)nc1C(=O)Nc1ncccc1N1CCC(N)CC1",6.68
"CHEMBL4644518","COc1ccc(NC(=O)c2ccc(NC3=C(c4ccccc4)C(=O)NC3=O)cc2)cc1",6.92
"CHEMBL4096984","Cn1c(N2CCNC(c3ccc(F)cc3)C2)nc(-c2ccncn2)cc1=O",8.07
"CHEMBL4062211","CCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.29
"CHEMBL4444620","N=C1NC(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)S1",5.92
"CHEMBL4452170","O=C(Cc1ccc(F)cc1)Nc1cc(-c2[nH]c(SCc3ccccc3)nc2-c2ccc(F)cc2)ccn1",5.82
"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
"CHEMBL4454916","O=C1Nc2ccc(NC(=O)c3ccccc3)cc2/C1=C/c1ccc(O)cc1",5.36
"CHEMBL4741761","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccc(F)cc1",5.57
"CHEMBL3647951","N#Cc1ccc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cn3nc(C(=O)O)cc23)nc1",7.68
"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
"CHEMBL4646272","COc1cc2c(CNC3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)cc3c(c2cc1OC)C(=O)NC3=O",6.51
"CHEMBL4092659","CCCCCCCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",5.06
"CHEMBL4579826","CC(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCc4ccncc4)cc23)cc1",8.85
"CHEMBL4873612","O=C(Nc1cncc(OCC2CCN(Cc3ccc(F)cc3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1",7.51
"CHEMBL4761239","CCNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1",6.94
"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
"CHEMBL131770","O=C(/C=C(O)/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1",5.08
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.2
"CHEMBL1802401","Nc1nccc(-c2c[nH]c3c([N+](=O)[O-])cccc23)n1",5
"CHEMBL564033","Cn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",6.47
"CHEMBL1809109","CS(=O)(=O)Nc1cccc(-c2c[nH]c(=O)c3cc(-c4ccnc5[nH]ccc45)sc23)c1",7.7
"CHEMBL4633607","O=C(NC1CCCOC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.51
"CHEMBL4073006","CCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.57
"CHEMBL4291453","CCOC(=O)c1cccc(NC(=O)Nc2nc3c(s2)CC(NC(=O)Nc2cccc(C(=O)OCC)c2)CC3)c1",5.6
"CHEMBL4205360","O=C1C(c2cccc3ccccc23)Oc2cc(F)ccc2N1Cc1ccc(F)cc1",4.67
"CHEMBL4204286","O=C1NC(=O)N(c2ccccc2)/C1=C/Nc1ccc(C(=O)O)cc1",5.46
"CHEMBL3982723","CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)CC1",5.51
"CHEMBL4800403","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCCCCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1",7.21
"CHEMBL4761851","CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3OCCCC(=O)O)cc2)ccn1",6.07
"CHEMBL256517","O=[N+]([O-])c1cnc(N[C@H]2CC[C@H](O)CC2)nc1Nc1ccccc1",6.55
"CHEMBL261881","N#Cc1cc2c(NC(=O)C3CC3)n[nH]c2nc1-c1ccccc1",7.06
"CHEMBL4743208","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccc(Br)cc1",5.51
"CHEMBL412142","Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1",8.15
"CHEMBL4794823","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC1CCN(Cc2ccccc2)CC1",8.1
"CHEMBL4787876","CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc(-c6ccccc6)c[nH]5)cc4)oc23)CC1",6.45
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.47
"CHEMBL3736216","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCc4ccc(O)cc4)CC3)c2c1",6.46
"CHEMBL4289675","O=C(Nc1ccccn1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.46
"CHEMBL4207719","O=C1NC(=O)N(c2ccccc2)/C1=C/Nc1ccc([N+](=O)[O-])cc1",5.63
"CHEMBL4279567","CS(=O)(=O)Nc1ccccc1CN1C(=O)CC(c2ccc(C(=O)NCc3cccc(Cl)c3)cc2)Sc2ccccc21",4.77
"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
"CHEMBL4872945","NC(=O)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12",6.7
"CHEMBL4855730","Nc1ncc(-c2ccc(NS(=O)(=O)C3CC3)cc2F)cc1-c1ccc2c(c1)CCNC2=O",4.04
"CHEMBL4857680","COc1cccc(CN2CCC(CNC(=O)c3cncc(NC(=O)c4ccnc(NC(=O)C5CC5)c4)c3)CC2)c1",6.9
"CHEMBL3828006","Cc1nc2ccccc2n1Cc1nnc(Nc2ccc(F)cc2)s1",6.87
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.7
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",6.86
"CHEMBL4752296","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OC1CCN(Cc2ccccc2)CC1",8.15
"CHEMBL4748993","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC1CCN(Cc2ccccc2F)CC1",7.82
"CHEMBL3828350","Cc1nc2ccccc2n1Cc1nnc(Nc2ccc(Br)cc2)s1",6.76
"CHEMBL4878234","O=C(Nc1nccc2c1[nH]c1cc(OC(F)(F)F)ccc12)C1CC1",5.12
"CHEMBL4870746","O=C(NCC1CCN(Cc2ccccc2F)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1",6.79