"Molecule ChEMBL ID","Smiles","pIC50"
"CHEMBL524266","Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1",6.84
"CHEMBL335357","O=C(CCl)c1cc(Br)cs1",5.52
"CHEMBL103055","CCN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1",7.75
"CHEMBL1824331","COc1ccc(CNC(=O)Nc2cc(-c3cccnc3F)ccn2)cc1",7.01
"CHEMBL1957101","COc1cnc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl",5
"CHEMBL1099290","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CN(C)C)cc21",6.43
"CHEMBL1210476","CCCCC(=O)Nc1ncnc2[nH]c(-c3cccc(C#N)c3)nc12",5.91
"CHEMBL109834","CN(C)CCCn1cc(C2=C(c3ccccc3Cl)C(=O)NC2=O)c2cccnc21",7.82
"CHEMBL66292","COc1cccc(-n2ncc3c(N/N=C/c4ccc(S(C)(=O)=O)cc4)ncnc32)c1",8.6
"CHEMBL178766","O=C1NC(=O)C(c2cncc3ccoc23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2",9.1
"CHEMBL1092754","Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)NCCO)cc3)ccnc21",8.23
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.04
"CHEMBL522464","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(CO)c21",8.27
"CHEMBL261440","O=C(Nc1n[nH]c2cc(-c3cc(F)ccc3F)ccc12)C1CC1",6
"CHEMBL50","O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12",5.7
"CHEMBL1082237","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12",7.36
"CHEMBL261052","CCCC(=O)Nc1n[nH]c2ncc(-c3ccc(-c4ccccc4)cc3)cc12",6.07
"CHEMBL404687","O=C(O)c1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1",5.5
"CHEMBL368193","C=Cn1cc(C2=C(c3nn(CCCN(C)C)c4ccccc34)C(=O)NC2=O)c2ccccc21",7.31
"CHEMBL131254","O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCOCCOCCn1cc2c2cccnc21",6.39
"CHEMBL584976","C[S+]([O-])c1ccc(-c2coc3ccc(-c4nnc(N)o4)cc23)cc1",7.89
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",6.98
"CHEMBL2386103","COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)ccc21",7.4
"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
"CHEMBL2207946","O=C1CC(c2cccs2)Sc2ccccc2N1Cc1ccccc1",4.32
"CHEMBL142711","O=C(CCl)c1cc(Br)c(Br)s1",6
"CHEMBL140","COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O",4.75
"CHEMBL337300","O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12",8.05
"CHEMBL4073799","N=C1N[C@H]2c3c([nH]c(Br)c3Br)C(=O)C3CCC[C@@]32N1",5.52
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",6.7
"CHEMBL523113","Cn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc(Cl)ccc21",7.38
"CHEMBL490842","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(CCC(=O)O)c21",8.92
"CHEMBL2071614","CC(C)(O)c1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1",4.22
"CHEMBL156987","O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(Cl)c(C(=O)O)c1",6.8
"CHEMBL402932","O=C(O)c1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1",7.31
"CHEMBL342402","O=C(CCl)c1cc(Cl)c(Cl)s1",5.6
"CHEMBL263664","NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",6.18
"CHEMBL456218","COc1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1F",7.19
"CHEMBL99779","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1Cc1ccccc1",5
"CHEMBL578861","COP(=O)(OC)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",6.55
"CHEMBL573480","COC(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",6.7
"CHEMBL596006","O=C(CBr)c1sc(Br)cc1Br",6
"CHEMBL404208","Brc1cnn2c(NCc3cccnc3)cc(-c3cccs3)nc12",6.32
"CHEMBL326705","Nc1nonc1-n1nnc(-c2n[nH]c(-c3ccncc3)n2)c1CN1CCCCC1",6.55
"CHEMBL1080933","COc1cccc(C2=C(c3c(C)n(C)c4ccccc34)C(=O)NC2=O)c1",6.66
"CHEMBL355496","O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12",6.76
"CHEMBL2386092","O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCCCC2)CC3)=C1c1coc2ccccc12",8.72
"CHEMBL430574","O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1",8.4
"CHEMBL399139","O=C(NCCc1ccccc1)c1ccc(O)c2[nH]c(-c3ccccc3)nc12",6.24
"CHEMBL3734911","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCC4CCCC(C)C4)CC3)c2c1",6.44
"CHEMBL3735621","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)[O-])nc4)CC3)c2c1.[Na+]",6.5
"CHEMBL3735627","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccc(OC)nc4)cc23)CC1",7.28
"CHEMBL3828352","Cc1nc2ccccc2n1Cc1nnc(NC2CCCCC2)s1",6.39
"CHEMBL2024370","Br.COc1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2ccccc2)cc1",5.92
"CHEMBL3763728","O=C(/C=C(O)/C=C/c1ccc(OCc2ccccc2)cc1)/C=C/c1ccc(OCc2ccccc2)cc1",5.6
"CHEMBL1684800","COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)c2N)cc1",8.56
"CHEMBL2203564","COc1cnc(COc2ccc(F)cc2C)cc1-c1cc2c([nH]1)CCNC2=O",4.27
"CHEMBL3358803","CCCCCCCCCCCC(=O)NNC(=O)C1Sc2ccccc2N(Cc2ccccc2)C1=O",5
"CHEMBL341572","O=C(CCl)c1c(Br)sc(Br)c1Br",6
"CHEMBL361948","CC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",6.96
"CHEMBL3735579","COC(=O)c1csc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)n1",6.89
"CHEMBL3734956","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCCC(=O)O)CC3)c2c1",6.64
"CHEMBL188257","COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1",5.3
"CHEMBL347419","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(O)c1",6.39
"CHEMBL332678","CC(=O)OCn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",7.12
"CHEMBL362030","COc1ccc(-c2cc3c(NC(=O)C4CC4)ncnc3o2)cc1",6.5
"CHEMBL380946","CCCCNC(=O)N1Cc2n[nH]c(NC(=O)[C@@H](C)c3ccc4ccccc4c3)c2C1",7.3
"CHEMBL2071609","N#Cc1ccc2nc(Nc3ccc(-c4ccccc4)cc3)[nH]c2c1",4.51
"CHEMBL1834317","COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CCCC3)c12",5.82
"CHEMBL290211","O=C(O)Cc1ccc(CSc2nnc(-c3ccncc3)s2)cc1",4.96
"CHEMBL3736449","Cc1ccc(-c2ccc3[nH]nc(C(=O)NCC4CCN(CCc5ccccc5)CC4)c3c2)cn1",7.4
"CHEMBL2064536","N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",7.39
"CHEMBL403562","CCOc1cccc2c3ccnc(C4=C[C@@]5(O)CC/C=C\CCCCN6CCC4[C@]4(C[C@@H]7/C=C\CCCCN7[C@@H]54)C6)c3n(CC)c12",4.98
"CHEMBL569595","CSc1ccc(/C=C2\NC(=O)NC2=O)cc1",5.16
"CHEMBL260135","Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12",6.6
"CHEMBL160251","O=C1NC(=O)C(c2ccccc2)=C1Nc1ccc(Cl)c(C(=O)O)c1",6.84
"CHEMBL74015","c1csc(-c2cc3[nH]ccnc-3n2)c1",5.92
"CHEMBL2313853","N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1Cl",5.48
"CHEMBL495696","N#Cc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1",8
"CHEMBL1086780","CCCC(=O)Nc1n[nH]c2cc(Br)ccc12",6.7
"CHEMBL26501","CN(C)C[C@H]1CCn2c(c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)C1",7.7
"CHEMBL1809110","O=c1[nH]cc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3cn[nH]c3)cc12",6.4
"CHEMBL3398196","Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccc(Cl)cc21",6.8
"CHEMBL95827","COc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",5.66
"CHEMBL428252","Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4ccncc4)no3)CC2C)c1",5.95
"CHEMBL155967","O=C1NC(=O)C(N2CCc3ccccc32)=C1c1ccccc1Cl",6.47
"CHEMBL259141","NC1CCN(c2ncnc3[nH]ccc23)CC1",4.82
"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
"CHEMBL261596","CC(C)C(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12",7.72
"CHEMBL203571","CCN(CC)c1cc(Nc2ccc(S(N)(=O)=O)cc2)n2ncnc2n1",4.96
"CHEMBL185516","Fc1ccc(Nc2nccc(-c3c(C4CC4)nn4ncccc34)n2)cc1F",4.6
"CHEMBL364587","CC(C)(C)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1",7.3
"CHEMBL2386093","O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCC(N4CCCCC4)CC2)CC3)=C1c1coc2ccccc12",9.28
"CHEMBL2386088","O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CNCC3)=C1c1coc2ccccc12",8.43
"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
"CHEMBL1957097","O=C(NCc1ccncc1)c1ncoc1-c1ccc(Oc2ccccc2)c(Cl)c1",4.5
"CHEMBL260417","O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)c(Br)cc12)C1CC1",9.1
"CHEMBL402325","O=C(NCCCN1CCN(c2ccccc2F)CC1)c1nc(-c2cccnc2)no1",5.83
"CHEMBL401654","O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1nc(-c2cccnc2)no1",6.05
"CHEMBL303433","COc1cccc(-n2ncc3c(N/N=C/c4ccc(NS(C)(=O)=O)cc4)ncnc32)c1",7.8
"CHEMBL119963","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2sccc2N1",7.46
"CHEMBL67241","CCCNc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",5.4
"CHEMBL2386095","O=C1NC(=O)C(c2cn(CCO)c3ccc(Br)cc23)=C1c1coc2ccccc12",7.67
"CHEMBL361007","O=C1NC(=O)C(c2cnc3cnccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2",7.96
"CHEMBL360304","CN(C)CCCn1nc(C2=C(c3cn(-c4cccc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21",6.05
"CHEMBL179725","CC(C)C(=O)N1CCn2cc(C3=C(C4=CN=[N+]5C=CC=CC45)C(=O)NC3=O)c3cccc(c32)C1",7.89
"CHEMBL1099281","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H](C)N)cc21",5.92
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",7.64
"CHEMBL2063002","CC(=O)O[C@H]1C[C@@H](O)C[C@H](O)C[C@@H](O)[C@@H]2O[C@H]2[C@@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)O[C@H]2CC[C@H](O[C@@H]3CC[C@@H](OC(=O)[C@H](C)[C@@H](O)/C(C)=C/c4ccc5c(c4)C(=O)C=CC5=O)[C@H](C)O3)[C@H](C)O2)OC(=O)/C=C/[C@H](C)[C@@H](O)C[C@H](O)/C=C/CC[C@@H](C)[C@@H](O)[C@H](O)[C@@]2(O)O[C@@H](C1)C[C@@H](O)[C@@H]2O",5.66
"CHEMBL263907","CCCC(=O)Nc1n[nH]c2ncc(-c3cccc(F)c3)cc12",7.7
"CHEMBL328194","COc1cc2c(cc1OC)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2",7.12
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",6.64
"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
"CHEMBL3736476","COC(=O)c1coc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)n1",6.44
"CHEMBL4555253","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3ccoc3)c2)[nH]1",5.44
"CHEMBL2203563","COc1cnc(COc2ccc(F)c(F)c2)cc1-c1cc2c([nH]1)CCNC2=O",4.97
"CHEMBL143419","Cc1c(C(=O)CCl)csc1C(=O)CCl",5.3
"CHEMBL1630483","COc1ccc(Nc2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc1",7.28
"CHEMBL143090","O=C(CCl)c1ccc(Cl)cc1",5.6
"CHEMBL356459","O=C(CCl)c1cc(Cl)sc1Cl",5.3
"CHEMBL400240","CS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1",6.35
"CHEMBL257577","O=C(O)c1ccc(Nc2ncc3nnn(C45CC6CC(CC(C6)C4)C5)c3n2)cc1",7.12
"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
"CHEMBL260928","O=C(Nc1n[nH]c2cc(-c3ccsc3)ccc12)C1CC1",6.48
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",7.22
"CHEMBL3091546","Cn1c(N2CCOC(c3ccccc3)C2)nc(-c2ccncc2)cc1=O",7.29
"CHEMBL1210405","N#Cc1cccc(-c2nc3c(NC(=O)C4CC4)ncnc3[nH]2)c1",6.11
"CHEMBL593375","Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2c1",6.33
"CHEMBL1088149","COc1ccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c(OC)c1",8.62
"CHEMBL258029","Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cncnc4)no3)C(C)C2)c1",5.58
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",7.64
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.85
"CHEMBL1089722","CCCC(=O)Nc1n[nH]c2cc(Cl)c(Br)cc12",7.26
"CHEMBL3110134","O=C1NC(=O)c2c1c1cnn(-c3ccccc3)c1n1cccc21",5.77
"CHEMBL4797249","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccc(Cl)s1",5.53
"CHEMBL1081293","COc1cccc(C2=C(c3cn(C)c4cccc(OC)c34)C(=O)NC2=O)c1",5.89
"CHEMBL2024363","Br.CCCCC/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1",5.85
"CHEMBL2062565","CC(=O)Nc1cnc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1",6
"CHEMBL2064531","c1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1",6.75
"CHEMBL2386098","NCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21",6.94
"CHEMBL1630448","COc1ccc(/C=C2\SC(=O)NC2=O)cc1S(=O)(=O)O",6.27
"CHEMBL362814","CN(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",8.8
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",6.16
"CHEMBL26551","CCn1c(=O)sn(C(C)C)c1=O",4.46
"CHEMBL305477","COc1cccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)c1",7.6
"CHEMBL361833","N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)n3ncc(Br)c3n2)CC1",5.28
"CHEMBL156153","O=C1NC(=O)C(N2CCc3ccccc32)=C1c1cccc([N+](=O)[O-])c1",6.79
"CHEMBL2386107","COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)cnc21",7.6
"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
"CHEMBL1957955","O=C(NCCCn1cnc(Cl)c1Cl)c1ccc(O)c2[nH]c(-c3ccc(Cl)cc3Cl)nc12",8.22
"CHEMBL307941","Clc1ccc(C2(c3cc4[nH]ccnc-4n3)CC2)cc1",6
"CHEMBL458857","CCOC(=O)Cn1sc(=O)n(-c2ccc(C(=O)OCC)cc2)c1=O",6
"CHEMBL4522289","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccco1",7.11
"CHEMBL316485","CN1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2ccccc21",5.68
"CHEMBL306692","FC(F)(F)Oc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",6.5
"CHEMBL1957230","COc1ccc(-c2ocnc2C(=O)NCCc2ccncc2)cc1Cl",5.7
"CHEMBL4081419","CCCCCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.65
"CHEMBL4647289","CN1C(=O)CC(c2ccccc2)N=C1SCc1cn(-c2ccccc2F)nn1",6.91
"CHEMBL6291","Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21",8.55
"CHEMBL596072","Cc1n[nH]c2ncc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12",6.58
"CHEMBL596290","Cc1n[nH]c2ncc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12",6.8
"CHEMBL252669","C1=CC2C(c3ccnc(Nc4ccccc4)n3)=C(c3ccccc3)NN2C=C1",7.22
"CHEMBL182891","COc1ccc(-c2cc3c(NC(=O)CC4CCCC4)ncnc3o2)cc1",6.5
"CHEMBL4465183","O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C\c1ccccn1",4.7
"CHEMBL552470","Cn1cc(C2=C(c3cn(CCCO)c4ccccc34)C(=O)NC2=O)c2ncccc21",5.94
"CHEMBL571525","Cc1ccc(-c2ccnc(N(C)c3ccc(S(N)(=O)=O)cc3)n2)s1",4.19
"CHEMBL4436862","O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1",6.17
"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
"CHEMBL99803","O=C1Cc2c(n(CCO)c3ccc(Br)cc23)-c2ccccc2N1",6.52
"CHEMBL3091533","Cc1cnccc1-c1cc(=O)n(C)c(N2CCO[C@@H](c3ccc(F)cc3)C2)n1",5.61
"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
"CHEMBL302490","COc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)n1",7.4
"CHEMBL325353","Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccncc2)c1CN1CCCCC1",7
"CHEMBL495771","c1cc(-c2cnn3nc(N4CCOCC4)ccc23)nc(NC2CC2)n1",4.6
"CHEMBL287864","Cn1sc(=O)n(-c2ccccc2)c1=O",5.7
"CHEMBL77002","COc1cc(OC)cc(-c2cc3[nH]ccnc-3n2)c1",4.22
"CHEMBL156563","CSc1ccc(NC2=C(c3ccccc3Cl)C(=O)NC2=O)cc1",6.79
"CHEMBL3735984","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)c2c1",6.19
"CHEMBL1077258","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(SC)cc3)ccc12",5.14
"CHEMBL1630486","COc1ccc(Nc2nnc(-c3ccc(S(C)(=O)=O)cc3)o2)cc1",6.5
"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
"CHEMBL1097694","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(C)cc3)cc12",7.85
"CHEMBL1082236","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)c(O)c3)ccc12",7.57
"CHEMBL3735291","COC(=O)c1ccoc1CN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",6.64
"CHEMBL4291402","COc1cccc(OCc2cc(C)ccn2)c1-c1ccc2c(c1)CCNCC2",5.3
"CHEMBL3735529","CCOC(=O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)o1",6.48
"CHEMBL4467668","Nc1ncccc1/N=C/c1ccnc(NC(=O)C2CC2)c1",7.15
"CHEMBL1095041","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(N)cc3)cc12",8.1
"CHEMBL3398198","Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccc(Br)cc21",6.49
"CHEMBL7463","CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21",6.72
"CHEMBL2377825","Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccccc1[N+](=O)[O-]",6.97
"CHEMBL459575","CCSc1ccc(/C=C2\NC(=O)NC2=O)cc1",5.11
"CHEMBL106072","O=C(CBr)c1ccc([N+](=O)[O-])cc1",5.7
"CHEMBL576540","Cc1nnc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)[nH]1",7.09
"CHEMBL1809110","O=c1[nH]cc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3cn[nH]c3)cc12",7.9
"CHEMBL1809114","O=c1[nH]cc(-c2ccc3c(c2)OCCO3)c2sc(-c3ccncc3)cc12",6.2
"CHEMBL489845","C=CCOc1ccc2c(C3=C(c4cn(C)c5ccc(Br)cc45)C(=O)NC3=O)coc2c1",7.32
"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
"CHEMBL1448","O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O",4.11
"CHEMBL256366","O=[N+]([O-])c1cnc(Nc2ccccc2)nc1Nc1ccccc1",5.55
"CHEMBL341655","CC(=O)c1csc(C(=O)CCl)c1",5.1
"CHEMBL4102484","CCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC=C(C)C)c1=O",5.15
"CHEMBL1096636","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCCCN)cc21",4.52
"CHEMBL1940990","C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(C#N)cn1c23",9.22
"CHEMBL41016","CCN(CC)c1ccc(/C=C2\NC(=O)NC2=O)cc1",5.38
"CHEMBL1095624","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CCN)cc21",5.4
"CHEMBL142764","O=C(CCl)c1ccc(Br)s1",5
"CHEMBL105712","O=C(CCl)c1ccccc1",4.3
"CHEMBL444160","O=c1ccc2nccc3c4ccc(O)cc4n1c23",5.17
"CHEMBL565612","CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1",6.06
"CHEMBL4449296","CSc1nc(-c2ccnc(NC(=O)C3CC3)c2)c(-c2ccc(F)cc2)n1C",5.75
"CHEMBL251601","Brc1cnn2c(NCc3cccnc3)cc(C3CCCNC3)nc12",6.75
"CHEMBL182419","O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CCCC1",8.3
"CHEMBL362814","CN(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",8.8
"CHEMBL1809108","Cc1cc(-c2cc3c(=O)[nH]cc(-c4cccc(NS(C)(=O)=O)c4)c3s2)ccn1",5.6
"CHEMBL1098943","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCNC)cc21",5.58
"CHEMBL48082","Nc1nccc(-c2c[nH]c3ccccc23)n1",3.46
"CHEMBL1170126","c1ccc2c(-c3cnc4cnc(-c5cn[nH]c5)cn34)c[nH]c2c1",5.23
"CHEMBL3827511","Cc1nc2ccccc2n1Cc1nnc(Nc2ccccc2Cl)s1",6.91
"CHEMBL105712","O=C(CCl)c1ccccc1",4.3
"CHEMBL4208658","O=C1C(c2ccc3ccccc3c2)Oc2cc3c(cc2N1Cc1ccccc1)OCO3",5.16
"CHEMBL3593777","N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1",6.01
"CHEMBL1957091","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl",7.9
"CHEMBL3110140","Cc1nn(-c2ccccc2)c2c1c1c(c3cccn32)C(=O)NC1=O",6.16
"CHEMBL2386101","CNCCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)ccc21",6.7
"CHEMBL3091530","Cn1c(N2CCO[C@H](c3ccc(F)cc3)C2)nc(-c2ccncc2)cc1=O",7.11
"CHEMBL3735730","O=C([O-])c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)o1.[Na+]",6.68
"CHEMBL4282621","CCCCNC(=O)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.66
"CHEMBL2391118","COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c(C#N)c1",7.85
"CHEMBL1957959","O=C(NCCCn1cnc(Cl)c1Cl)c1ccc(O)c2[nH]c(-c3cccs3)nc12",8.1
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",6
"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
"CHEMBL99779","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1Cc1ccccc1",5
"CHEMBL361231","CC(C)COc1cc(Nc2ccc(S(=O)(=O)N(C)C)cc2)n2ncc(C(C)C)c2n1",4.3
"CHEMBL306865","COc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",8.2
"CHEMBL2391119","COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1",7.12
"CHEMBL4439815","NC(=O)c1ncc(-c2cc(NC(=O)C3CC3)ncc2Br)[nH]1",6.45
"CHEMBL66292","COc1cccc(-n2ncc3c(N/N=C/c4ccc(S(C)(=O)=O)cc4)ncnc32)c1",8.6
"CHEMBL4519757","Cc1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)cc1Cl",5.89
"CHEMBL3110138","Cc1ccccc1-n1ncc2c3c(c4cccn4c21)C(=O)NC3=O",5.92
"CHEMBL408634","Nc1n[nH]c2nnc(-c3ccccc3)cc12",6.28
"CHEMBL156277","COc1ccccc1C1=C(Nc2cccc(Cl)c2)C(=O)NC1=O",6.94
"CHEMBL2347053","O=C1Nc2ccccc2/C1=C/c1c[nH]nc1-c1ccccc1[N+](=O)[O-]",7.89
"CHEMBL1086782","CCCC(=O)Nc1n[nH]c2cc(-c3ccncc3)ccc12",6.18
"CHEMBL1077282","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(C(F)(F)F)cc3)ccc12",4.98
"CHEMBL345348","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(O)c(Cl)c1",7.23
"CHEMBL155680","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(O)cc1",6.91
"CHEMBL1085920","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)nc3)ccc12",4.78
"CHEMBL1630462","FC(F)(F)c1ccc(-c2nnc(Nc3ccccc3)o2)cc1",6.2
"CHEMBL4592870","COc1cccc(CCC(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1",6.33
"CHEMBL77267","c1c[nH]c2cc(-c3ccc(C4OCCO4)cc3)nc-2n1",4.7
"CHEMBL2048675","Cc1ccncc1NC(=O)c1ccnc2[nH]c(N3CCC(c4ccccc4)C3)nc12",7.52
"CHEMBL2062563","CC(=O)Nc1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1",6.89
"CHEMBL253532","Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c1C",6.2
"CHEMBL523435","COc1cccc2c(C3=C(c4cn(C)c5cc(I)c(F)cc45)C(=O)NC3=O)coc12",6.61
"CHEMBL3933780","C[C@@H](NC(=O)/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)[C@@H](O)c1ccccc1",6.75
"CHEMBL4286404","O=C(NCc1ccc(Cl)cc1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.48
"CHEMBL341572","O=C(CCl)c1c(Br)sc(Br)c1Br",6
"CHEMBL4564217","CC(=O)Nc1cc(-c2[nH]c(C(N)=O)nc2-c2ccc(F)cc2)ccn1",7.33
"CHEMBL362558","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2",9.05
"CHEMBL4455512","N=C1NC(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1",6.96
"CHEMBL472043","COc1ccc(-n2cnc3ccc(-c4nnc(SCc5ccc(OC)c(C(F)(F)F)c5)o4)cc32)cc1",8.07
"CHEMBL288064","Ic1cccc(CSc2nnc(-c3ccncc3)o2)c1",6.41
"CHEMBL67374","COc1cccc(-n2ncc3c(N/N=C/c4ccc(C(=O)NCCN(C)C)cc4)ncnc32)c1",7.8
"CHEMBL261660","O=C(Nc1n[nH]c2cc(-c3cccc(F)c3)ccc12)C1CC1",6.08
"CHEMBL4213199","COc1ccc(CN2C(=O)C(c3cccc4ccccc34)Oc3ccccc32)cc1",5.09
"CHEMBL317657","O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CCN(Cc2ccccc2)C1",7.85
"CHEMBL564033","Cn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",6.12
"CHEMBL3091534","COc1cnccc1-c1cc(=O)n(C)c(N2CCO[C@@H](c3ccc(F)cc3)C2)n1",6.1
"CHEMBL1709775","c1ccc(/N=c2\nc(-c3ccccc3)n(-c3ccccc3)s2)cc1",5.55
"CHEMBL2022418","Cl.OCC/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1",6.22
"CHEMBL24693","CCn1c(=O)sn(C2CCCCC2)c1=O",5
"CHEMBL1957078","CNC(=O)C1CCC(CNC(=O)c2ncoc2-c2ccc(OC)cc2)CC1",6.5
"CHEMBL407374","CCCC(=O)Nc1n[nH]c2ncccc12",5.63
"CHEMBL3093033","Cc1cccc(C(=O)CNc2nc(-c3ccncc3)cc(=O)n2C)c1",7.42
"CHEMBL109981","COc1ccccc1C1=C(c2cn(CCCNC(=O)OC(C)(C)C)c3ncccc23)C(=O)NC1=O",8.15
"CHEMBL331190","COc1cc2c(cc1OC)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2",7.89
"CHEMBL3957649","Nc1ncc(-c2ccccc2F)nc1C(=O)Nc1cnccc1N1CCNCC1",9.7
"CHEMBL4645145","O=C(NC1CCS(=O)(=O)CC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.41
"CHEMBL4105195","CCOc1cc(/C=C2\Oc3ccc(OC)cc3C2=O)ccc1O",5.3
"CHEMBL257821","O=C(NCCCN1CCN(c2ccccc2)CC1)c1nc(-c2ccncc2)no1",5.3
"CHEMBL396327","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCc1ccc(c(N3CCCC3)n1)CCCn1cc2c2ccccc21",7.52
"CHEMBL3735176","COc1ccncc1-c1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)O)o4)CC3)c2c1",8
"CHEMBL6246","O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23",5.12
"CHEMBL2062575","CC(=O)Nc1ccc2ccn(-c3cc(NCCCN(C)C)n4ncc(C#N)c4n3)c2c1",5.58
"CHEMBL78264","c1ccc2c(-c3cc4[nH]ccnc-4n3)cccc2c1",4.57
"CHEMBL2207938","O=C1CC(c2ccco2)Sc2ccccc2N1Cc1ccccc1",4.11
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",7.3
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",6.98
"CHEMBL102953","O=C(CBr)c1ccccc1",5.3
"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
"CHEMBL1940976","C[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C#N)cn1c23",9.24
"CHEMBL4635680","O=C(NCC1CCCOC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.7
"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
"CHEMBL4083384","CCCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.35
"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
"CHEMBL512144","COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1C(F)(F)F",8.24
"CHEMBL4569508","O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1",6.66
"CHEMBL573007","Cc1ccc(-c2ccc3occ(-c4ccc(F)cc4)c3c2)o1",6.96
"CHEMBL3091535","Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccnc(Cl)c2)cc1=O",6.04
"CHEMBL77458","CN(C)c1ccc(-c2cc3[nH]ccnc-3n2)cc1",4.92
"CHEMBL1957231","COc1ccc(-c2ocnc2C(=O)NCc2ccn3ccnc3c2)cc1Cl",8.3
"CHEMBL1957945","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(C4CC4)nc23)cc1",6.85
"CHEMBL1957956","O=C(NCCCn1ccnc1)c1ccc(O)c2[nH]c(-c3ccc(F)c(Cl)c3)nc12",8.52
"CHEMBL343821","O=C(CCl)c1cscc1Cl",4.6
"CHEMBL272629","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cnccn1",7.6
"CHEMBL1210406","O=C(Nc1ncnc2[nH]c(-c3ccc4ccccc4c3)nc12)C1CC1",6.77
"CHEMBL2024365","Br.COc1ccc(-n2s/c(=N/Cc3cccnc3)nc2-c2ccccc2)cc1",5.39
"CHEMBL66510","CCOc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",7
"CHEMBL1682842","COc1ccccc1CCNc1cc(-c2ccncn2)cc(=O)n1C",6.1
"CHEMBL3093046","O=c1cc(-c2ccncc2)nc(CCCc2ccccc2)n1Cc1ccccc1",5.66
"CHEMBL3827219","Cc1ccccc1CC(=O)NNC(=O)Cn1c(C)nc2ccccc21",7.04
"CHEMBL1630446","COc1cc(-c2cc(-c3cc(C)cc(Cl)c3O)nc3ncnc(N)c23)ccc1O",6.95
"CHEMBL4287484","O=C(NCc1ccco1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.57
"CHEMBL4862811","O=C(NC1CCN(Cc2ccccc2)CC1)c1cncc(NC(=O)c2ccnc3[nH]ccc23)c1",5.17
"CHEMBL24753","Cc1ccc(-n2c(=O)sn(C)c2=O)cc1",5.3
"CHEMBL1834124","COc1c(NCCNc2cccc3ccccc23)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12",4.58
"CHEMBL1834316","COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12",6.8
"CHEMBL112483","Nc1nonc1-n1nnc(C(=O)NCc2ccncc2)c1CN1CCCCC1",5.03
"CHEMBL3410089","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(N)=O",8.96
"CHEMBL218301","CCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O",5.21
"CHEMBL4569903","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccc2c(c1)CCO2",6.99
"CHEMBL4559431","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccc2[nH]ccc2c1",6.33
"CHEMBL3968891","O=C1N/C(=N/c2ccccc2)S/C1=C\c1ccc(O)cc1",7.56
"CHEMBL105712","O=C(CCl)c1ccccc1",4.3
"CHEMBL4574237","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CCCC3)c2)[nH]1",6.87
"CHEMBL4571942","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CCC(=O)C3)c2)[nH]1",7.14
"CHEMBL4164416","CC(C)OC1Cn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)CN1C=O",8.89
"CHEMBL3091538","COc1ccc([C@H]2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCO2)cc1",8.54
"CHEMBL3091464","COc1cccc([C@H]2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCO2)c1",8.34
"CHEMBL3652546","Cc1cc(Nc2n[nH]c3ccc(F)cc23)nc(C2CCOCC2)n1",6.7
"CHEMBL4802108","CCCn1cnc(C2C=C(C3=C(c4noc5ccccc45)C(=O)NC3=O)c3ccccc32)c1",9.14
"CHEMBL4174355","O=C1NC(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)S1",5.04
"CHEMBL1801627","N#Cc1cccc(C(=O)C(Br)Br)c1",6
"CHEMBL4074586","C[C@@H]1CN(c2cccc(C#N)c2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",8.66
"CHEMBL4075525","CCOc1ccccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl",7.6
"CHEMBL92361","O=C(O)Cc1c2ccccc2n2c1[nH]c(=O)c1ccccc12",4.85
"CHEMBL1801631","Nc1ncnc2c1ncn2C(=O)CCl",4.87
"CHEMBL347857","O=C1NC(=O)C(c2ccccc2)=C1Nc1cc(Cl)c(O)c(Cl)c1",6.83
"CHEMBL65987","COc1cccc(-n2ncc3c(N/N=C/c4ccc(C(=O)NCCS(C)(=O)=O)cc4)ncnc32)c1",8.1
"CHEMBL1241659","O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCCc1ccc(s1)CCCn1cc2c2cccnc21",7.44
"CHEMBL4539700","Nc1nccc(-c2ccc(F)cc2)c1/N=C/c1ccnc(NC(=O)C2CC2)c1",5.92
"CHEMBL1809113","N#Cc1ccc(F)c(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)c1",8.3
"CHEMBL1834322","C[C@@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",6.25
"CHEMBL574233","CSc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",5.92
"CHEMBL4855542","Nc1ncc(-c2cccc3ncsc23)cc1-c1ccc2c(c1)CCNC2=O",4.05
"CHEMBL525194","c1cnn2ncc(-c3ccnc(NC4CC4)n3)c2c1",5.8
"CHEMBL254582","Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)C(C)C2)c1",6.7
"CHEMBL256987","O=C(O)c1ccc(Nc2ncc(-c3ccncc3)c(Nc3ccccc3)n2)cc1",6.27
"CHEMBL77590","COc1ccccc1-c1cc2[nH]ccnc-2n1",5.48
"CHEMBL66791","CCNCc1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1",8.4
"CHEMBL303321","COc1cccc(-n2ncc3c(N/N=C/c4ccc(OCCN(C)C)cc4)ncnc32)c1",8.2
"CHEMBL4287006","O=C(NCc1ccccc1F)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.7
"CHEMBL1957780","O=C1NC(=O)/C(=C/c2cccs2)S1",5.1
"CHEMBL232380","COc1cc(/C=C2\SC(=O)NC2=O)ccc1O",5.22
"CHEMBL4472042","Cc1ccc(-c2cnc(N)c(NC(=O)c3ccnc(NC(=O)C4CC4)c3)c2)cc1",6.9
"CHEMBL3091543","Cn1c(N2CCO[C@@H](c3ccc(C#N)cc3F)C2)nc(-c2ccncn2)cc1=O",8.19
"CHEMBL1801624","O=C(CBr)c1ccc(N2CCOCC2)cc1",5.22
"CHEMBL3925481","COc1cc(C2=C(c3cn(CCN4CCOCC4)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",6.18
"CHEMBL4755445","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2c(F)cccc2F)CC1",8.3
"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
"CHEMBL4634672","O=C(CSc1nnc(Cn2c(C(F)(F)F)nc3ccccc32)o1)Nc1ccccc1",6.89
"CHEMBL218301","CCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O",5.21
"CHEMBL4461695","NC(=O)c1nc(-c2ccc(F)c(C(F)(F)F)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.1
"CHEMBL69757","COc1cccc(-n2ncc3c(N/N=C/c4cccc(F)c4)ncnc32)c1",8.1
"CHEMBL2048659","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4)nc23)cc1",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
"CHEMBL156987","O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(Cl)c(C(=O)O)c1",7.12
"CHEMBL3963605","Nc1ncc(-c2ccccc2)nc1C(=O)Nc1cnccc1N1CCC(N)CC1",9.7
"CHEMBL4451197","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1nc2ccccc2[nH]1",7.21
"CHEMBL352222","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.7
"CHEMBL3410102","O=C(Nc1cc(-c2ccc3ccccc3c2)ccn1)C1CC1",6.21
"CHEMBL3943352","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",6.45
"CHEMBL4641587","COc1ccc(NC(=O)c2ccc(NC3=C(c4ccc(OC)cc4)C(=O)NC3=O)cc2)cc1",7.05
"CHEMBL4639781","Fc1ccccc1-n1cc(CSc2nnc(Cn3c(C(F)(F)F)nc4ccccc43)o2)nn1",6.57
"CHEMBL4633926","FC(F)(F)c1nc2ccccc2n1Cc1nnc(SCc2cn(-c3ccccc3)nn2)o1",6.5
"CHEMBL4632385","Cc1ccc2[nH]nc(C(=O)NCC3CCN(C(=O)Nc4ccccc4)CC3)c2c1",6.19
"CHEMBL4288850","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCNc1c2c(nc3ccccc13)CCCC2",7.47
"CHEMBL40493","Nc1c[nH]c2ncc(-c3ccccc3)cc12",4.64
"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
"CHEMBL301138","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2ccccc21",7.46
"CHEMBL489422","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21",8.15
"CHEMBL66910","C(=N/Nc1ncnc2c1cnn2-c1cccnc1)\c1ccncc1",7.5
"CHEMBL3891139","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCN1CCOCC1",7.34
"CHEMBL4637462","CN1C(=O)CC(c2ccccc2)N=C1SCc1cn(-c2cccc([N+](=O)[O-])c2)nn1",6.82
"CHEMBL4642636","COc1ccccc1-n1cc(CSC2=NC(c3ccccc3)CC(=O)N2C)nn1",5.88
"CHEMBL4453072","Cc1nc(-c2ccc(O)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.05
"CHEMBL4100916","O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",6.09
"CHEMBL260243","O=C(Nc1n[nH]c2cc(-c3ccoc3)ccc12)C1CC1",7.46
"CHEMBL3929715","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1ccncc1",7.36
"CHEMBL3892099","CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(N4CCOCC4)cc4ccccc34)cnc2N)CC1",5.51
"CHEMBL4483032","NC(=O)c1nc(C2CC2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",8.52
"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
"CHEMBL4075801","Cl.Cn1c(N2CCN[C@H](c3ccc(Cl)cc3)C2)nc(-c2ccncc2)cc1=O",6.96
"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
"CHEMBL3735681","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCNS(C)(=O)=O)CC3)c2c1",6
"CHEMBL4172295","O=CN1Cc2cccc3c(C4=C(c5cnc6ccccn56)C(=O)NC4=O)cn(c23)CC1N1CCCCC1",8.7
"CHEMBL3735154","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccnc(C(=O)O)c4)CC3)c2c1",6.35
"CHEMBL3734924","COc1ncccc1-c1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)O)o4)CC3)c2c1",6.44
"CHEMBL361708","NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1",8
"CHEMBL3931871","O=C(NCC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1n[nH]c2ccccc12",5.14
"CHEMBL1801633","O=C(CBr)C1=C(c2c[nH]c3ccccc23)C(=O)NC1=O",7.33
"CHEMBL40439","c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",5.17
"CHEMBL345364","O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1cccc(C(=O)O)c1",6.87
"CHEMBL4849828","O=C(NC1CCN(Cc2ccc(F)cc2)CC1)c1cncc(NC(=O)c2ccnc3[nH]ccc23)c1",5.31
"CHEMBL4536515","Cc1c(-c2ccc(/C=C3/SC(=N)NC3=O)o2)ccc([N+](=O)[O-])c1C",6.24
"CHEMBL4869592","COc1ccc2c(c1)[nH]c1cnc(NC(=O)C3CC3)cc12",5.09
"CHEMBL181031","O=C1NC(=O)C(c2cnc3cccnn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2",9.15
"CHEMBL3093032","Cn1c(NCC(=O)c2cccc(Cl)c2)nc(-c2ccncc2)cc1=O",7.89
"CHEMBL4090172","CCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.48
"CHEMBL369316","O=C1NC(=O)C(c2cnc3ncccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2",6.53
"CHEMBL198058","O=C(Nc1ccccc1)Nc1[nH]nc2nnc(-c3ccccc3)c(-c3ccccc3)c12",5.13
"CHEMBL4285999","COC(=O)c1cccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)c1",4.18
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.29
"CHEMBL364370","Fc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1F",8
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.52
"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
"CHEMBL4859660","Nc1ncc(-c2cccc([N+](=O)[O-])c2F)cc1-c1ccc2c(c1)CCNC2=O",4.01
"CHEMBL4777312","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O",6.53
"CHEMBL3734985","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2c1",5.86
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",7.64
"CHEMBL4100087","C/C(=C\C=C\[C@@H](C)CC/C=C(\C)CC1OC(=O)C(=O)C1=O)CCCc1ccoc1",5.12
"CHEMBL3735522","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cncc(OC)c4)cc23)CC1",7.58
"CHEMBL3735291","COC(=O)c1ccoc1CN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",6.64
"CHEMBL4076186","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl",7.36
"CHEMBL3734973","CCOC(=O)c1nc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)cs1",6.02
"CHEMBL4217051","CCN1C(=O)C(c2cccc3ccccc23)Oc2cc3c(cc21)OCO3",4.59
"CHEMBL4794134","Cc1ccccc1Nc1cc(-c2noc(-c3ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3)n2)ccn1",5.64
"CHEMBL4777788","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c2)nc1OCC1CC1",7.2
"CHEMBL4638292","Nc1ncc(-c2ccccc2)nc1C(=O)Nc1cnccc1N1CCC(C(=O)O)CC1",7.4
"CHEMBL1682838","CCN(CC)c1cc(-c2ccncn2)cc(=O)n1C",5.66
"CHEMBL4080483","Cn1c(N2CCNC(c3ccc(Cl)cc3)C2)nc(-c2ccncc2)cc1=O",8.18
"CHEMBL4078436","COc1ccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)cc1.Cl",8.33
"CHEMBL111620","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ncc(C(F)(F)F)cc1Cl",7.58
"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
"CHEMBL3763264","O=C(/C=C(O)/C=C/c1ccc(OCc2cccc(F)c2)cc1)/C=C/c1ccc(OCc2cccc(F)c2)cc1",4.77
"CHEMBL4202731","O=C1Nc2ccc(I)cc2/C1=C1/S/C(=N/c2ccccc2)N(c2ccccc2)C1=O",5.94
"CHEMBL3218297","CS(=O)(=O)O.O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1",8.11
"CHEMBL4090889","COc1cccc2c(-c3ccnc(N)n3)c[nH]c12",4.8
"CHEMBL4069382","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Cl)ccc2n(C)c1=O",5.22
"CHEMBL4172211","O=C(Nc1cc(-c2ccc(O)cc2)cc2[nH]ncc12)C1CC1",6.2
"CHEMBL405759","Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1",7.52
"CHEMBL4100141","C[C@H]1CNCCN1c1nc(-c2ccncn2)cc(=O)n1C",7.12
"CHEMBL4532931","COc1ccc(CNC(=O)Nc2nc3ccc(C(=O)CBr)cc3s2)cc1",6.11
"CHEMBL4441042","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CCCO3)c2)[nH]1",6.28
"CHEMBL3410111","CC(C)Oc1nc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O",9.08
"CHEMBL4452831","COc1ccc(CNC(=O)Nc2nc3ccc(C(C)=O)cc3s2)cc1",5.65
"CHEMBL4166399","O=C1NC(=O)/C(=C/c2cc3ccccc3s2)S1",5.13
"CHEMBL3652549","Cc1cc(Nc2c[nH]c3ncc(F)cc23)nc(C23CC4CC(CC(C4)C2)C3)n1",7.7
"CHEMBL3647951","N#Cc1ccc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cn3nc(C(=O)O)cc23)nc1",7.68
"CHEMBL4868141","Nc1ncc(-c2ccc(NS(=O)(=O)C3CC3)cc2OC2CCCCC2)cc1-c1ccc2c(c1)CCNC2=O",4.05
"CHEMBL4162850","O=CN1Cc2cccc3c(C4=C(c5cnc6ccccn56)C(=O)NC4=O)cn(c23)CC1N1CCOCC1",8.89
"CHEMBL103006","COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC)cc2)cc1",4.82
"CHEMBL4759305","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccc(OC(F)(F)F)cc1",5.06
"CHEMBL4755345","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O",7.2
"CHEMBL4760111","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",7.62
"CHEMBL304339","C(=N/Nc1ncnc2c1cnn2-c1ccccn1)\c1ccncc1",5.9
"CHEMBL4127319","O=C(O)c1ccc(-c2ccnc(Nc3cccc(-c4ccccc4)c3)n2)cc1",6.4
"CHEMBL4863960","O=C(Nc1cncc(OCC2CCN(Cc3ccccc3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1",7.64
"CHEMBL4759230","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC(C)(C)C",6.78
"CHEMBL4634867","O=C(NCC1CCOC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.58
"CHEMBL4787873","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1O",7.96
"CHEMBL4069163","Fc1ccc(Cn2cc(-c3ccncc3)c3ccncc32)cc1",6
"CHEMBL4283652","CCCN(C(=O)Nc1cccc(C(=O)O)c1)C1CCc2nc(NC(=O)Nc3cccc(C(=O)O)c3)sc2C1",5.82
"CHEMBL361708","NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1",8
"CHEMBL4204286","O=C1NC(=O)N(c2ccccc2)/C1=C/Nc1ccc(C(=O)O)cc1",5.46
"CHEMBL4164291","CN(C)c1cccc(/C=C2\SC(=O)NC2=O)c1",5.07
"CHEMBL290147","Nc1noc2ncc(-c3ccccc3)cc12",4.64
"CHEMBL347632","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(C(=O)O)c1",6.73
"CHEMBL4777194","CC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)cc1",5.99
"CHEMBL4748786","COC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)s1",5.92
"CHEMBL4787924","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC#Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O",7.1
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.7
"CHEMBL3894571","COC(=N)c1nc2ccc3ncnc(Nc4ccc(OC)cc4F)c3c2s1",6.84
"CHEMBL4278164","COC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCNc1c2c(nc3ccccc13)CCCC2",7
"CHEMBL4871399","O=C(Nc1nccc2c1[nH]c1cc(F)ccc12)C1CC1",5.32
"CHEMBL4787876","CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc(-c6ccccc6)c[nH]5)cc4)oc23)CC1",6.45
"CHEMBL3736216","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCc4ccc(O)cc4)CC3)c2c1",6.46
"CHEMBL4855714","O=C(Nc1cncc(OC2CCN(Cc3ccccc3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1",6.13
"CHEMBL261720","Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F",6.68
"CHEMBL4203444","O=C1N/C(=N\c2ccc(O)cc2)S/C1=C1\C(=O)Nc2ccc(Br)cc21",5.84
"CHEMBL4764558","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccc(F)cc2)CC1",7.42
"CHEMBL4763626","Cl.NCCO/N=C1C(=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)/Nc2ccc(O)cc2/1",8.26
"CHEMBL4279567","CS(=O)(=O)Nc1ccccc1CN1C(=O)CC(c2ccc(C(=O)NCc3cccc(Cl)c3)cc2)Sc2ccccc21",4.77
"CHEMBL4860979","CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c(F)c1",4.02
"CHEMBL4747194","COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)Nc5cccc(C#N)c5)CO[C@H]34)n2)cc1",7.06
"CHEMBL4793858","CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc6ccccc6[nH]5)cc4Cl)oc23)CC1",6.67
"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
"CHEMBL4748993","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC1CCN(Cc2ccccc2F)CC1",7.82
"CHEMBL4791089","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccc(Cl)cc2)CC1",7.35
"CHEMBL3828350","Cc1nc2ccccc2n1Cc1nnc(Nc2ccc(Br)cc2)s1",6.76