"Molecule ChEMBL ID","Smiles","pIC50"
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.96
"CHEMBL1957087","O=C(NCc1ccncc1)c1ncoc1-c1ccc(C(F)(F)F)cc1",5.2
"CHEMBL1957230","COc1ccc(-c2ocnc2C(=O)NCCc2ccncc2)cc1Cl",7.7
"CHEMBL1086175","CCCC(=O)Nc1n[nH]c2cc(-c3ccccc3Cl)ccc12",5.87
"CHEMBL1093746","CCCC(=O)Nc1n[nH]c2cc(-c3ccccc3)c(-c3ccccc3)cc12",5.76
"CHEMBL293542","COc1cccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c1",7.05
"CHEMBL142711","O=C(CCl)c1cc(Br)c(Br)s1",6
"CHEMBL142824","Cc1ccc(C(=O)CBr)cc1",5.6
"CHEMBL491064","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(C3CC3)ccc21",6.63
"CHEMBL522464","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(CO)c21",8.27
"CHEMBL328627","CCn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",5.82
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.32
"CHEMBL261440","O=C(Nc1n[nH]c2cc(-c3cc(F)ccc3F)ccc12)C1CC1",6
"CHEMBL346996","CSc1ccc(NC2=C(c3cccc([N+](=O)[O-])c3)C(=O)NC2=O)cc1",6.82
"CHEMBL1082237","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12",7.36
"CHEMBL261052","CCCC(=O)Nc1n[nH]c2ncc(-c3ccc(-c4ccccc4)cc3)cc12",6.07
"CHEMBL549804","CCCCNc1nccc(-c2cc(C(=O)NCCCc3cccnc3)c(=O)[nH]n2)n1",7.44
"CHEMBL550950","CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)n2)s1",5.22
"CHEMBL26274","Cn1sc(=O)n(-c2cccc3ccccc23)c1=O",5.52
"CHEMBL368193","C=Cn1cc(C2=C(c3nn(CCCN(C)C)c4ccccc34)C(=O)NC2=O)c2ccccc21",7.31
"CHEMBL3699444","COc1cc(C2=C(c3cn(CCOC(=O)C(N)CC(C)C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",7.92
"CHEMBL573257","Cc1ccc(-c2ccc3occ(-c4ccc(C(=O)O)cc4)c3c2)o1",7.3
"CHEMBL582853","Cc1ccc(-c2ccc3occ(-c4ccncc4)c3c2)o1",7.11
"CHEMBL24773","CCCCn1c(=O)sn(CC)c1=O",4.16
"CHEMBL140045","O=C(CCl)c1ccc(Cl)s1",5
"CHEMBL595061","CCOC(=O)c1sc(SC(C)=O)cc1O",4.6
"CHEMBL272629","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cnccn1",8.3
"CHEMBL183742","COc1ccc(-c2cc3c(NC(=O)c4ccco4)ncnc3o2)cc1",5.62
"CHEMBL575021","Cc1ccc(-c2ccc3occ(-c4ccc([S@@+](C)[O-])cc4)c3c2)o1",6.85
"CHEMBL2334797","O=C1CC(c2ccc(Cl)cc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]",4.15
"CHEMBL2334789","O=C1CC(c2ccccc2)Sc2ccccc2N1Cc1ccccc1Br",4.13
"CHEMBL299756","N#Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",8
"CHEMBL489043","COc1cccc2c(C3=C(c4cn(C)c5c(Br)cc(Br)cc45)C(=O)NC3=O)coc12",7.05
"CHEMBL3735079","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cnccc4OC)cc23)CC1",7.35
"CHEMBL578628","CCS(=O)(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",7.42
"CHEMBL142327","Cc1ccsc1C(=O)CCl",4.12
"CHEMBL3736035","COc1ccc(-c2ccc3[nH]nc(C(=O)NCC4CCN(Cc5ccc(C(=O)O)o5)CC4)c3c2)cn1",4.15
"CHEMBL142826","O=C(CBr)c1ccc(Br)cc1",6.3
"CHEMBL4078439","CCCCCCCCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.73
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",7
"CHEMBL4089702","Cn1c(N2CCNC(c3ccccc3Br)C2)nc(-c2ccncn2)cc1=O",8.37
"CHEMBL103421","CCN1CCOCCN(CC)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1",7.51
"CHEMBL112564","CN(C)Cc1c(-c2n[nH]c(-c3ccncc3)n2)nnn1-c1nonc1N",5.16
"CHEMBL513570","COc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C(F)(F)F)c5)o4)cc32)cc1",8.6
"CHEMBL2206750","O=C1N=C(NCc2ccccc2)S/C1=C\c1ccc(O)cc1",7.57
"CHEMBL471430","COc1ccc(CSc2nnc(-c3ccc4occc4c3)o2)cc1C(F)(F)F",8.31
"CHEMBL572779","CC(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",7
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",7.38
"CHEMBL489413","Cn1cc(C2=C(c3coc4cc(OCC5CCC5)ccc34)C(=O)NC2=O)c2cc(F)c(Cl)cc21",5.39
"CHEMBL361708","NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1",8
"CHEMBL250369","CC(C)c1cc(NCc2cccnc2)n2ncc(Br)c2n1",6.38
"CHEMBL121543","O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2cc(CC#CO)ccc2N1",6.7
"CHEMBL405759","Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1",7.52
"CHEMBL24494","Cn1sc(=O)n(-c2cccc(Br)c2)c1=O",5.4
"CHEMBL573486","COc1cccc(-c2coc3ccc(-c4ccc(C)o4)cc23)c1",7.13
"CHEMBL323657","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2sccc2N1",6.92
"CHEMBL611357","Cc1c(CC(=O)Cl)csc1C(=O)CCl",5.3
"CHEMBL596352","O=C(CBr)c1scc(Br)c1Br",6
"CHEMBL2022417","Br.CCCCCc1n/c(=N\Cc2cccnc2)sn1-c1ccccc1",6.1
"CHEMBL1682849","COc1ccccc1C1CCN(c2cc(-c3ccncn3)cc(=O)n2C)CC1",7.29
"CHEMBL1080901","Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]",9.24
"CHEMBL3110143","Cc1nn(-c2ccccc2Cl)c2c1c1c(c3cccn32)C(=O)NC1=O",6.03
"CHEMBL2386092","O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCCCC2)CC3)=C1c1coc2ccccc12",8.72
"CHEMBL2386106","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)cnc21",8.28
"CHEMBL3735621","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)[O-])nc4)CC3)c2c1.[Na+]",6.5
"CHEMBL3736418","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCCNC(=O)c4ccccc4)CC3)c2c1",6.24
"CHEMBL3735579","COC(=O)c1csc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)n1",5.67
"CHEMBL359486","CN(C)CCCn1nc(C2=C(c3cn(-c4cnc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21",5.41
"CHEMBL2022423","Br.c1ccc(Cn2s/c(=N/Cc3cccnc3)nc2-c2ccccc2)cc1",5.96
"CHEMBL2024370","Br.COc1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2ccccc2)cc1",5.92
"CHEMBL1682848","COc1ccccc1C1CCCN(c2cc(-c3ccncn3)cc(=O)n2C)C1",7.08
"CHEMBL596583","Cc1occc1-c1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1",6.68
"CHEMBL143273","O=C(CCl)c1c(Br)sc(Cl)c1Cl",5.7
"CHEMBL3938724","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1ccccn1",7.72
"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",5
"CHEMBL1800091","O=C(c1ccc(C(F)(F)F)cc1)C(Br)Br",5.3
"CHEMBL332678","CC(=O)OCn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",7.12
"CHEMBL4215567","CC(=O)Oc1[nH]c2ccccc2c1-c1ccc(C)cc1",4.3
"CHEMBL4283032","Cc1ccc(CNC(=O)c2ccc(C3CC(=O)N(Cc4ccccc4[N+](=O)[O-])c4ccccc4S3)cc2)cc1",4.75
"CHEMBL2334796","O=C1CC(c2ccc(F)cc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]",4.09
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",8.15
"CHEMBL3091536","Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncn2)cc1=O",7.92
"CHEMBL1834123","COc1c(NCCCc2ccccc2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12",7.19
"CHEMBL2177142","COc1cc(C2=C(c3c[nH]c4ccncc34)C(=O)NC2=O)cc(OC)c1OC",7.4
"CHEMBL290211","O=C(O)Cc1ccc(CSc2nnc(-c3ccncc3)s2)cc1",4.96
"CHEMBL407958","O=C(Nc1n[nH]c2nc(-c3ccccc3)c(-c3ccccc3)cc12)C1CC1",6.38
"CHEMBL257575","O=C(O)c1ccc(Nc2ncc3nnn(C45CC6CC(CC(O)(C6)C4)C5)c3n2)cc1",7.29
"CHEMBL2391101","CC(=O)Nc1cc(-c2nnc(SCc3cccc(C#N)c3)o2)ccn1",7.72
"CHEMBL6291","Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21",7.42
"CHEMBL345800","COc1ccccc1C1=C(Nc2cc(Cl)c(O)c(Cl)c2)C(=O)NC1=O",7.09
"CHEMBL347647","O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1ccccc1",6.67
"CHEMBL408019","O=C(Nc1n[nH]c2nc(-c3cccc(O)c3)ccc12)C1CC1",7.92
"CHEMBL409738","CCN1CCN(CCCC(=O)Nc2n[nH]c3nnc(-c4ccccc4)cc23)CC1",8.15
"CHEMBL1834116","Nc1c(F)c(NCCn2ccnc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",5.47
"CHEMBL518732","COc1ccc(-c2c[nH]c3c2-n2cccc2C3=O)cc1O",4.96
"CHEMBL77217","CC(C)c1c(-c2ccc(Cl)cc2)[nH]c2nccnc12",6.12
"CHEMBL1940977","C[C@H]1COc2c(NCCCc3ccccc3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",7.4
"CHEMBL3185148","Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]",9.22
"CHEMBL3960209","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]cn1",7.31
"CHEMBL156379","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(Cl)c(C(=O)O)c1",7.58
"CHEMBL261129","CN1CCC(C(=O)Nc2n[nH]c3nc(-c4ccc(O)cc4)c(Br)cc23)CC1",9
"CHEMBL260329","CCCC(=O)Nc1n[nH]c2ncc(-c3cccc4ccccc34)cc12",6.62
"CHEMBL361708","NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1",8
"CHEMBL4076186","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl",9.6
"CHEMBL3922494","COc1ccc(/C=C2\S/C(=N\Cc3ccccc3)NC2=O)cc1OC",7.35
"CHEMBL336961","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1",7.75
"CHEMBL1809113","N#Cc1ccc(F)c(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)c1",7.1
"CHEMBL258081","Nc1ncnc2oc(-c3cccnc3)c(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)c12",7.52
"CHEMBL347134","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.04
"CHEMBL350702","O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cccc(C(=O)O)c1",6.87
"CHEMBL156218","COc1ccc(C2=C(Nc3cccc(C(=O)O)c3)C(=O)NC2=O)cc1",6.67
"CHEMBL352222","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.7
"CHEMBL75680","CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12",5.82
"CHEMBL3919553","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1cccnc1",7.5
"CHEMBL203571","CCN(CC)c1cc(Nc2ccc(S(N)(=O)=O)cc2)n2ncnc2n1",4.96
"CHEMBL1834119","Nc1c(F)c(NCCc2ccncc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",7
"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
"CHEMBL489422","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21",7.68
"CHEMBL2391122","O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1",7.57
"CHEMBL2334798","O=C1CC(c2ccc(Br)cc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]",4.17
"CHEMBL2334793","COC(=O)c1cccc(CN2C(=O)CC(c3ccccc3)Sc3ccccc32)c1",4.56
"CHEMBL261882","CN1CCC(C(=O)Nc2n[nH]c3nc(-c4ccccc4)c(Br)cc23)CC1",6.42
"CHEMBL402325","O=C(NCCCN1CCN(c2ccccc2F)CC1)c1nc(-c2cccnc2)no1",5.83
"CHEMBL324268","COc1ccccc1C1=C(c2cn(CCCN)c3ncccc23)C(=O)NC1=O",7.43
"CHEMBL1834118","Nc1c(F)c(NCCNc2cccc3ccccc23)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",7.33
"CHEMBL255948","O[C@H]1CC[C@H](Nc2ncc3nnn(-c4ccccc4)c3n2)CC1",6.55
"CHEMBL1099281","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H](C)N)cc21",5.92
"CHEMBL1096626","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@@H](N)c3ccccc3)cc21",5.98
"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
"CHEMBL311228","CC(C)n1cnc2/c(=N/c3cccc(Cl)c3)nc(NCCO)[nH]c21",7.52
"CHEMBL259389","Nc1n[nH]c2nc3ccccc3nc12",6
"CHEMBL63348","C=CCOc1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1",6.8
"CHEMBL363058","CC(C)OC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",7.82
"CHEMBL4446355","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)[C@H]3C[C@@H](Cl)C3)c2)[nH]1",6.77
"CHEMBL4536012","CCc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.31
"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
"CHEMBL261366","CCCC(=O)Nc1n[nH]c2ccc(-c3ccccc3)cc12",7
"CHEMBL257577","O=C(O)c1ccc(Nc2ncc3nnn(C45CC6CC(CC(C6)C4)C5)c3n2)cc1",7.12
"CHEMBL1940907","CC1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn(c23)C12CCC2",8
"CHEMBL52551","SC1=Nc2ccccc2-c2[nH]c3ccc(Br)cc3c2C1",5.7
"CHEMBL4085821","COc1ccccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl",8.74
"CHEMBL4061578","COc1cccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)c1.Cl",7.96
"CHEMBL120078","O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2cccnc2N1",5.28
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",7.64
"CHEMBL2022420","CCCCC/N=c1\nc(-c2ccc(OC)cc2)n(-c2ccccc2)s1.Cl",5.96
"CHEMBL4781092","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccccc1OC(F)(F)F",5.92
"CHEMBL1095040","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12",7.1
"CHEMBL1082237","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12",4.66
"CHEMBL4797405","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCOCCn1cc(COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1",7.1
"CHEMBL2064522","c1cc(-c2nnn[nH]2)ccc1CSc1nnc(-c2ccc3c(c2)OCO3)o1",6.76
"CHEMBL3401127","C[C@H]1OCCN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@@H]1C",8.31
"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
"CHEMBL4104714","Cn1c(N2CCNC(c3ccc(Cl)cc3)C2)nc(-c2ccncn2)cc1=O",8.77
"CHEMBL4763674","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCOCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",7.13
"CHEMBL26551","CCn1c(=O)sn(C(C)C)c1=O",4.46
"CHEMBL316512","O=C1Cc2c([nH]c3cc(Cl)cc(Cl)c23)-c2ccccc2N1",5.3
"CHEMBL98153","O=C1Cc2c([nH]c3ccc(Cl)cc23)-c2ccccc2N1",7.62
"CHEMBL4632671","COc1ccc(C2=C(Nc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)C(=O)NC2=O)cc1",6.72
"CHEMBL2386099","NCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)ccc21",7.39
"CHEMBL325403","COc1ccc2c(c1)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2",7.66
"CHEMBL4092659","CCCCCCCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",5.06
"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
"CHEMBL1957943","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(Cc4ccccc4)nc23)cc1",5.8
"CHEMBL4069785","Cn1c(N2CCNC(c3ccc(F)cc3)C2)nc(-c2ccncc2)cc1=O",7.75
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.85
"CHEMBL201511","COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",7.15
"CHEMBL4101984","C[C@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1Cc1ccccc1",6.11
"CHEMBL1957085","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1",6.4
"CHEMBL249530","Brc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12",6.24
"CHEMBL3085387","CN1CCC(C2=C(C#N)[C@H](c3cccc4nonc34)c3c[nH]nc3N2)CC1",8.6
"CHEMBL182891","COc1ccc(-c2cc3c(NC(=O)CC4CCCC4)ncnc3o2)cc1",6.5
"CHEMBL3942619","COc1ccc(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCC(N)CC3)n2)cc1",9.7
"CHEMBL260463","NCC1(c2ccc(Cl)cc2)CCN(c2ccnc3[nH]ccc23)CC1",5.85
"CHEMBL4068148","C[C@@H]1CNCCN1c1nc(-c2ccncn2)cc(=O)n1C",7.89
"CHEMBL113272","Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccncc2)c1CN1CCCC1",7
"CHEMBL4790926","CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc6ccccc6[nH]5)cc4)oc23)CC1",6.93
"CHEMBL121492","N#CCCc1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2",7.48
"CHEMBL99803","O=C1Cc2c(n(CCO)c3ccc(Br)cc23)-c2ccccc2N1",6.52
"CHEMBL26616","CCn1c(=S)n(C)s/c1=N\c1cccnc1",5
"CHEMBL332359","COc1ccc2c(c1)NC(=O)Cc1c-2[nH]c2ccc(C#N)cc12",6.89
"CHEMBL323657","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2sccc2N1",6.92
"CHEMBL1940984","C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C(=N)NO)cn1c23",6.85
"CHEMBL1940985","C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(-c4nnn[nH]4)cn1c23",7.7
"CHEMBL1682847","COc1ccccc1CCN(C)c1cc(-c2ccncn2)cc(=O)n1C",5.77
"CHEMBL496162","CC(C)Oc1ccc2c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)cnn2n1",6.07
"CHEMBL4087974","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Br)ccc2[nH]c1=O",5.45
"CHEMBL1084681","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(F)cc3)ccc12",5.3
"CHEMBL296682","Nc1nccc(-c2c[nH]c3c(Br)ccc(O)c23)n1",5.6
"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
"CHEMBL3735500","COC(=O)c1coc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)n1",6.68
"CHEMBL3735529","CCOC(=O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)o1",6.48
"CHEMBL4535643","Nc1ncc(-c2ccncc2)cc1NC(=O)c1ccnc(NC(=O)C2CC2)c1",6.7
"CHEMBL77469","c1ccc(Cc2c(-c3ccccc3)[nH]c3nccnc23)cc1",6
"CHEMBL3398198","Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccc(Br)cc21",6.49
"CHEMBL3661032","Cc1cc(-c2ccccc2Cl)nc(Nc2n[nH]c3ncc(F)cc23)c1C",6.52
"CHEMBL2377825","Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccccc1[N+](=O)[O-]",6.97
"CHEMBL270265","CCCC1=C(c2nnc(C)o2)C(c2cccc(C#N)c2Br)c2c[nH]nc2N1",9.15
"CHEMBL3398197","Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2cc(Br)ccc21",7.2
"CHEMBL3401123","C[C@@H]1CN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@H](C)CO1",6.34
"CHEMBL1809115","N#CCc1cccc(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)c1",6.2
"CHEMBL1957957","Cc1cn(CCCNC(=O)c2ccc(O)c3[nH]c(-c4cccs4)nc23)cn1",7.3
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",6.7
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.25
"CHEMBL1276317","O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCC(O)CO",6.96
"CHEMBL63595","COc1ccccc1-n1ncc2c(N/N=C/c3ccncc3)ncnc21",5.6
"CHEMBL404689","CC(C)(C)n1c(=O)n(-c2ccccc2)c2nc(Nc3ccccc3)ncc21",5.62
"CHEMBL341655","CC(=O)c1csc(C(=O)CCl)c1",5.1
"CHEMBL253956","O=C1OC(Nc2ncc3nnn(-c4ccccc4)c3n2)c2ccccc21",7.64
"CHEMBL1096636","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCCCN)cc21",4.52
"CHEMBL3091545","Cn1c(NCC(=O)c2ccccc2)nc(-c2ccncc2)cc1=O",8.05
"CHEMBL494089","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21",6.86
"CHEMBL142764","O=C(CCl)c1ccc(Br)s1",5
"CHEMBL573266","Cc1ccc(-c2ccc3scc(-c4ccc([S+](C)[O-])cc4)c3c2)o1",6.1
"CHEMBL423323","COc1ccccc1C1=C(c2cn(CCCNS(N)(=O)=O)c3ncccc23)C(=O)NC1=O",7.7
"CHEMBL417835","Cn1sc(=O)n(-c2ccc(C(F)(F)F)cc2)c1=O",5.22
"CHEMBL160938","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(Cl)c1",6.35
"CHEMBL260345","O=C(Nc1n[nH]c2nc(-c3ccc(O)c(O)c3)ccc12)C1CC1",8.1
"CHEMBL233553","CNS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=N)NC3=O)o2)cc1",7.1
"CHEMBL444160","O=c1ccc2nccc3c4ccc(O)cc4n1c23",5.17
"CHEMBL2435287","Cn1cc(-c2csc(-c3c[nH]c4ccccc34)n2)c2cccnc21",4.4
"CHEMBL126077","O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12",7.66
"CHEMBL557354","O=C(NCc1ccc(F)cc1F)c1cc(-c2ccncc2)n[nH]c1=O",7.19
"CHEMBL557273","Cn1cc(-c2cc(-c3nc4ccccc4[nH]3)c(=O)[nH]n2)ccc1=O",6.8
"CHEMBL4516941","C=CC(=O)c1ccc2nc(NC(=O)NCc3ccc(OC)cc3)[nH]c2c1",5.74
"CHEMBL1957093","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)c(F)c1",6.4
"CHEMBL3673985","COc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C(F)(F)F)c21",7.92
"CHEMBL362814","CN(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",8.8
"CHEMBL334031","O=C1Cc2c([nH]c3ccc(Cl)cc23)-c2sccc2N1",6.4
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.27
"CHEMBL2062577","CC(=O)N(C)c1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1",5.85
"CHEMBL501724","Cc1cc(-c2cc(-c3ccccc3)[nH]c(=O)n2)ccc1O",7.76
"CHEMBL251886","COCCn1cc(-c2ccnc(Nc3ccccc3)n2)c2ccccc21",6.5
"CHEMBL54547","Cn1cc(C2=C(c3cccc(N)c3)C(=O)NC2=O)c2ccccc21",8.74
"CHEMBL9352","O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21",4.34
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.85
"CHEMBL4170146","O=C1NC(=O)/C(=C/c2ccc3c(c2)OCCO3)S1",5.15
"CHEMBL1957089","COc1cccc(-c2ocnc2C(=O)NCc2ccncc2)c1",5.6
"CHEMBL1957085","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1",7.1
"CHEMBL2386096","O=C1NC(=O)C(c2cn(CCO)c3ccc(F)cc23)=C1c1coc2ccccc12",8.32
"CHEMBL2022412","Br.c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2cccc3ccccc23)cc1",5.7
"CHEMBL191384","N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1",7.4
"CHEMBL1957959","O=C(NCCCn1cnc(Cl)c1Cl)c1ccc(O)c2[nH]c(-c3cccs3)nc12",8.1
"CHEMBL2037482","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O",5.55
"CHEMBL401056","Brc1cnn2c(NCc3cccnc3)cc(C3CC3)nc12",5.95
"CHEMBL181464","CN(C)C(=O)N1CCn2cc(C3=C(c4ccn5ncccc45)C(=O)NC3=O)c3cccc(c32)C1",7.42
"CHEMBL306865","COc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",8.2
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",8.68
"CHEMBL4456432","NC(=O)c1ncc(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.33
"CHEMBL3110138","Cc1ccccc1-n1ncc2c3c(c4cccn4c21)C(=O)NC3=O",5.92
"CHEMBL350435","O=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(O)c1",6.15
"CHEMBL264161","CCCC(=O)Nc1n[nH]c2ncc(-c3cccc(F)c3F)cc12",8.15
"CHEMBL101804","O=C(Nc1n[nH]c2nc(-c3ccco3)ccc12)C1CC1",6.85
"CHEMBL3093039","O=c1cc(-c2ccncc2)nc(-c2ccccc2)[nH]1",5.75
"CHEMBL1080583","CCC(CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1",5.39
"CHEMBL1095038","CCCC(=O)Nc1n[nH]c2cc(-c3cc(F)cc(F)c3)ccc12",5.54
"CHEMBL405384","NC(c1ccc(Cl)cc1)C1CCN(c2ncnc3[nH]ccc23)CC1",5.12
"CHEMBL523586","NC[C@H](Cc1cccc(F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1",4.7
"CHEMBL407981","CCN1CCN(CCCC(=O)Nc2n[nH]c3nc(-c4ccc(O)cc4)c(Br)cc23)CC1",8.4
"CHEMBL155680","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(O)cc1",6.91
"CHEMBL4513323","COc1cc(CC(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)cc(OC)c1OC",6.29
"CHEMBL4592870","COc1cccc(CCC(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1",6.33
"CHEMBL3735445","CCc1ccc2[nH]nc(C(=O)NCC3CCN(CC(=O)O)CC3)c2c1",6.27
"CHEMBL2046466","O=C(NCCCc1ccc(Cl)nc1)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12",7.77
"CHEMBL427726","Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)cc1C",6.46
"CHEMBL402324","Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1",5.7
"CHEMBL1276127","O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O",8.4
"CHEMBL3828624","Cc1nc2ccccc2n1CC(=O)NNC(=O)c1ccc[nH]1",6.91
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.3
"CHEMBL4564217","CC(=O)Nc1cc(-c2[nH]c(C(N)=O)nc2-c2ccc(F)cc2)ccn1",7.33
"CHEMBL95477","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cccc(O)c2N1",5.37
"CHEMBL103628","CN1CCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCN(C)CC1",7.37
"CHEMBL255735","O=C(O)/C=C\c1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1",8.15
"CHEMBL67374","COc1cccc(-n2ncc3c(N/N=C/c4ccc(C(=O)NCCN(C)C)cc4)ncnc32)c1",7.8
"CHEMBL324064","C=C(C)n1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",5.4
"CHEMBL261660","O=C(Nc1n[nH]c2cc(-c3cccc(F)c3)ccc12)C1CC1",6.08
"CHEMBL4104341","CCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Cl)ccc2n(C)c1=O",5.07
"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
"CHEMBL2391132","N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)c1",7.08
"CHEMBL1809119","CCOc1ccc(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)cn1",5.5
"CHEMBL308455","CCCc1nn(-c2cccc(OC)c2)c2ncnc(N/N=C/c3ccncc3)c12",8
"CHEMBL396614","N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)c(Cl)c3)o2)S1",7.85
"CHEMBL75680","CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12",6.19
"CHEMBL2334790","Cc1ccccc1CN1C(=O)CC(c2ccccc2)Sc2ccccc21",4.12
"CHEMBL1801625","O=C(c1ccc(I)cc1)C(Br)Br",5.7
"CHEMBL76942","COc1ccc(-c2[nH]c3nccnc3c2CCCCl)cc1",5.6
"CHEMBL4293500","O=C(NCc1cccc(F)c1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.72
"CHEMBL306347","Clc1ccc(-c2[nH]c3nccnc3c2CC2CCCCC2)cc1",5.1
"CHEMBL3091536","Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncn2)cc1=O",7.92
"CHEMBL1957225","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C)c2)cc1Cl",5.6
"CHEMBL3735176","COc1ccncc1-c1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)O)o4)CC3)c2c1",8
"CHEMBL340259","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2ccccc21",7.66
"CHEMBL2312652","CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1",4.52
"CHEMBL340935","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2cccnc21",7.77
"CHEMBL253770","O=C1Nc2ccc(Br)cc2/C1=C1/Nc2ccccc2/C1=N\O",8.3
"CHEMBL4447545","COc1ccc(CNC(=O)Nc2nc3ccc(C#N)cc3[nH]2)cc1",7.07
"CHEMBL2207938","O=C1CC(c2ccco2)Sc2ccccc2N1Cc1ccccc1",4.11
"CHEMBL48082","Nc1nccc(-c2c[nH]c3ccccc23)n1",4.83
"CHEMBL1630445","O=C(O)CCN(CCC(=O)O)c1ccc(/C=C2\SC(=S)NC2=O)cc1",6.58
"CHEMBL1630451","COc1ccc(-c2cc(-c3ccc(F)cc3)[nH]c(=O)c2O)cc1",6.49
"CHEMBL1630490","O=[N+]([O-])c1ccc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1",6.15
"CHEMBL2037482","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O",5.55
"CHEMBL3401122","CC[C@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C",7.52
"CHEMBL4074938","O=c1[nH]nc2c(NCCc3ccncc3)cc(Cl)cn12",6.96
"CHEMBL3670690","O=C(NCc1ccccc1)Nc1ccc2c(c1)OCO2",7.42
"CHEMBL4073420","CCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.17
"CHEMBL4572532","N=C1NC(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)S1",6.51
"CHEMBL4077172","O=C1Cc2cc(Br)ccc2/C1=c1/[nH]c2ccccc2/c1=C\O",8.3
"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
"CHEMBL1957226","COc1cc(CNC(=O)c2ncoc2-c2ccc(OC)c(Cl)c2)ccn1",7.5
"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
"CHEMBL4204473","Cc1ccc(CN2C(=O)C(c3cccc4ccccc34)Oc3ccccc32)cc1",4.3
"CHEMBL2024373","Br.CCCCC/N=c1\nc(-c2ccc(OC)cc2)n(-c2ccccc2)s1",6.52
"CHEMBL1288549","O=C1NC(=O)/C(=C/c2cccc3c2OCO3)N1",6.86
"CHEMBL2297166","Cc1ccc(-c2c[nH]c(C3COCCN3Cc3c[nH]c4ccccc34)n2)cc1",6.92
"CHEMBL4855201","O=C(Nc1cccc(OCC2CCN(Cc3ccccc3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1",5.01
"CHEMBL343821","O=C(CCl)c1cscc1Cl",4.6
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",6.42
"CHEMBL233149","N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)S1",6.6
"CHEMBL4574237","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CCCC3)c2)[nH]1",6.87
"CHEMBL4474903","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.37
"CHEMBL3983434","COc1cc(C2=C(c3cn(CCN)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",6.71
"CHEMBL87706","O=C1NC(=O)/C(=C/c2ccc(O)cc2)S1",5.05
"CHEMBL4474740","Cc1nc(-c2ccc(F)c(F)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.23
"CHEMBL309152","COc1cccc(-n2ncc3c(N/N=C/c4ccc(NC(=O)CCN(C)C)cc4)ncnc32)c1",8.3
"CHEMBL1957098","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cn1",7.1
"CHEMBL3398195","Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2cc(Cl)ccc21",7.13
"CHEMBL3401114","Cn1c(N2CCOCC2)nc(-c2ccncc2F)cc1=O",7.17
"CHEMBL3410091","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CC1",9.54
"CHEMBL1801627","N#Cc1cccc(C(=O)C(Br)Br)c1",6
"CHEMBL4287420","O=C(NCCc1ccccc1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.68
"CHEMBL561930","O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCn2ccnc2)c2cc(Br)ccc12",6.02
"CHEMBL3398200","C=CCn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccccc21",7.13
"CHEMBL347857","O=C1NC(=O)C(c2ccccc2)=C1Nc1cc(Cl)c(O)c(Cl)c1",6.83
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.25
"CHEMBL3735246","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccccc4F)cc23)CC1",7.14
"CHEMBL3735637","CCC(=O)NCCCN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",5.95
"CHEMBL4539700","Nc1nccc(-c2ccc(F)cc2)c1/N=C/c1ccnc(NC(=O)C2CC2)c1",5.92
"CHEMBL434729","Cc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)c(-c3ccccc3)nn2n1",7.4
"CHEMBL1809113","N#Cc1ccc(F)c(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)c1",8.3
"CHEMBL3828114","Cc1nc2ccccc2n1Cc1nnc(Nc2ccccc2Br)s1",6.72
"CHEMBL574233","CSc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",5.92
"CHEMBL2071610","N#Cc1ccc2nc(Nc3ccc(-c4cccnc4F)cc3)[nH]c2c1",4.62
"CHEMBL1082151","Cn1cc(C2=C(c3cccc(NCCCO)c3)C(=O)NC2=O)c2ccccc21",9
"CHEMBL408979","COc1ccccc1-c1ccc2c(NC(=O)C3CC3)n[nH]c2n1",5.8
"CHEMBL3699446","COc1cc(C2=C(c3cn(CCCO)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",5.47
"CHEMBL397771","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCc1cc(nc(N3CCCC3)c1)CCCn1cc2c2ccccc21",7.96
"CHEMBL130774","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCOCCOCCn1cc2c2ccccc21",7.29
"CHEMBL77002","COc1cc(OC)cc(-c2cc3[nH]ccnc-3n2)c1",4.22
"CHEMBL253740","O=C(O)c1ccc(Nc2ncc3c(Cl)nn(-c4ccccc4)c3n2)cc1",6.75
"CHEMBL597754","CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nc1-2",6.45
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",7.05
"CHEMBL1669588","O=C1OCC(Cc2ccc(O)c(O)c2)=C1c1cc(O)cc(O)c1",5.65
"CHEMBL307943","Cc1ccc(-c2cc3[nH]ccnc-3n2)cc1",5.58
"CHEMBL4168859","O=C(Nc1cc(-c2ccccc2)cc2[nH]ncc12)C1CC1",4.5
"CHEMBL4206546","O=C1NC(=S)S/C1=C\c1cccc(OCCOc2ccccc2)c1",5.26
"CHEMBL3091544","Cn1c(N2CCO[C@@H](c3c(F)cccc3Cl)C2)nc(-c2ccncn2)cc1=O",9.19
"CHEMBL3099837","C=CCn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",6.02
"CHEMBL4633141","O=C(NC1CCOC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",6.89
"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
"CHEMBL4747992","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC1CCN(Cc2ccc(F)cc2)CC1",7.79
"CHEMBL2314101","N#Cc1cccc(C(=O)c2sc3nc(N)c(C#N)c(-c4ccccc4Cl)c3c2N)c1",5.09
"CHEMBL187081","COc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1",8
"CHEMBL365248","COc1ccc2c(-c3ccnc(Nc4cccc(OC(F)(F)F)c4)n3)cnn2n1",7.3
"CHEMBL183038","O=C(Nc1ncnc2oc(-c3ccccc3)cc12)C1CCCC1",7.64
"CHEMBL2048673","O=C(NCCc1cccnc1Cl)c1ccnc2[nH]c(-c3ccoc3)nc12",8.05
"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
"CHEMBL4458096","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC(=O)C3)c2)[nH]1",6.74
"CHEMBL3963605","Nc1ncc(-c2ccccc2)nc1C(=O)Nc1cnccc1N1CCC(N)CC1",9.7
"CHEMBL302969","COc1cccc(-n2ncc3c(N/N=C(\C)c4ccncc4)ncnc32)c1",7.2
"CHEMBL352222","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.7
"CHEMBL4449746","O=C(/C=C/c1cnc2[nH]cc(-c3ccncc3)c2c1)NCc1ccncc1",8.56
"CHEMBL3928145","Nc1ncc(-c2nc(N3CCOCC3)ccc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1C[C@@H]2CC[C@H](C1)[C@H]2N",5
"CHEMBL4634634","C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C",4.55
"CHEMBL4449010","O=C(CCCCCNC(=S)Nc1ccc2c(c1)C(=O)NC2=O)NO",5.57
"CHEMBL4641105","CCc1ccc(-n2cc(CSC3=NC(c4ccccc4)CC(=O)N3C)nn2)cc1",7.03
"CHEMBL3398204","O=C1NC(=O)C(c2nnc3ccccn23)=C1c1cn(CCCO)c2ccccc12",6.92
"CHEMBL1834328","CC1(C)COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn(c23)C1",6.8
"CHEMBL24773","CCCCn1c(=O)sn(CC)c1=O",4.16
"CHEMBL4214215","O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C1\C(=O)Nc2cc(Br)ccc21",5.38
"CHEMBL405021","O=C(Nc1n[nH]c2cc(-c3ccccc3)ccc12)C1CC1",6.3
"CHEMBL1089723","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccco3)cc12",7.85
"CHEMBL103055","CCN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1",7.6
"CHEMBL103506","CCN1CCOCCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1",8.4
"CHEMBL24311","CCn1sc(=O)n(Cc2ccccc2)c1=S",5.22
"CHEMBL142826","O=C(CBr)c1ccc(Br)cc1",6.3
"CHEMBL4637462","CN1C(=O)CC(c2ccccc2)N=C1SCc1cn(-c2cccc([N+](=O)[O-])c2)nn1",6.82
"CHEMBL4453072","Cc1nc(-c2ccc(O)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.05
"CHEMBL3735779","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4nc(C(=O)O)cs4)CC3)c2c1",6.77
"CHEMBL260243","O=C(Nc1n[nH]c2cc(-c3ccoc3)ccc12)C1CC1",7.46
"CHEMBL253272","C1=CC2C(c3ccnc(Nc4ccccc4)n3)=CNN2C=C1",6.82
"CHEMBL4076001","Cl.Cn1c(N2CCN[C@@H](c3ccc(Cl)cc3)C2)nc(-c2ccncc2)cc1=O",7.96
"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
"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
"CHEMBL4077350","COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1C(C)=O",5.77
"CHEMBL4076461","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1C.Cl",7.58
"CHEMBL4755365","CCNC(=O)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(OC)cc4)n3)CO[C@H]12",6.93
"CHEMBL143525","CC(=O)c1ccc(C(=O)CCl)s1",4.3
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.62
"CHEMBL1940989","C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(-c4nnn[nH]4)cn1c23",8.62
"CHEMBL296682","Nc1nccc(-c2c[nH]c3c(Br)ccc(O)c23)n1",5.6
"CHEMBL3969156","COc1cc(C2=C(c3cn(CCO)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",8.52
"CHEMBL143090","O=C(CCl)c1ccc(Cl)cc1",5.6
"CHEMBL3735500","COC(=O)c1coc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)n1",5.29
"CHEMBL3651854","Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCN(C)CC1",5.37
"CHEMBL40439","c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",5.17
"CHEMBL160586","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(Cl)c(C(=O)O)c1",7.55
"CHEMBL160598","COc1ccc(C2=C(Nc3ccc(SC)cc3)C(=O)NC2=O)cc1",6.61
"CHEMBL4467604","Cc1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)c(Br)c1",6.06
"CHEMBL247067","CN(C)c1cc2cc(n1)CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2",8.15
"CHEMBL4869592","COc1ccc2c(c1)[nH]c1cnc(NC(=O)C3CC3)cc12",5.09
"CHEMBL257979","Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cncnc4)no3)CC2)cc1C",5.46
"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
"CHEMBL357136","O=C(CCl)c1scc(Br)c1Br",6.3
"CHEMBL427882","CN1CCN(c2cnc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)C(=O)C1",8.4
"CHEMBL4062791","COc1ccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)cc1OC",8.28
"CHEMBL1801636","CC(=O)C1=C(c2cn(C)c3ccccc23)C(=O)NC1=O",6.05
"CHEMBL4097321","CCCCCCCCCCCCNC(=O)C1Sc2ccccc2N(CC)C1=O",4.64
"CHEMBL4090172","CCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.48
"CHEMBL1347394","O=C(NCc1ccccc1)Nc1cccc2ccccc12",7.77
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",8.08
"CHEMBL4087402","COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl",7.27
"CHEMBL198058","O=C(Nc1ccccc1)Nc1[nH]nc2nnc(-c3ccccc3)c(-c3ccccc3)c12",5.13
"CHEMBL4278749","Cc1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.7
"CHEMBL4749678","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CCC1",6.88
"CHEMBL364370","Fc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1F",8
"CHEMBL4782211","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",6.98
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL4127797","COc1ccccc1Nc1ncc(F)c(-c2ccc(C(N)=O)c(C(C)C)c2)n1",5.1
"CHEMBL557647","O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCCn2ccnc2)c2ccccc12",6.07
"CHEMBL3736122","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccc(OC)cc4)cc23)CC1",6.25
"CHEMBL4095172","Cn1c(N2CCNC(c3ccccc3Br)C2)nc(-c2ccncc2)cc1=O",7.89
"CHEMBL4217051","CCN1C(=O)C(c2cccc3ccccc23)Oc2cc3c(cc21)OCO3",4.59
"CHEMBL359554","c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1",7.7
"CHEMBL4462530","CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1",6.61
"CHEMBL4788108","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",6.62
"CHEMBL4749972","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",7.15
"CHEMBL4777788","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c2)nc1OCC1CC1",7.2
"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
"CHEMBL4476843","O=C(Nc1cc(-c2[nH]c(-c3ccco3)nc2-c2ccc(F)cc2)ccn1)C1CC1",6.81
"CHEMBL68397","C(=N/Nc1ncnc2c1cnn2-c1nccs1)\c1ccncc1",7.4
"CHEMBL4082305","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2[nH]c1=O",5.35
"CHEMBL1682852","COc1ccccc1[C@@H]1CN(c2cc(-c3ccncn3)cc(=O)n2C)CCO1",5.82
"CHEMBL4080416","Cl.Cn1c(N2CCNC(c3ccccc3F)C2)nc(-c2ccncn2)cc1=O",8.09
"CHEMBL405759","Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1",7.52
"CHEMBL4637474","O=C(CSc1nnc(Cn2c(C(F)(F)F)nc3ccccc32)o1)Nc1ccc(F)cc1",6.7
"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
"CHEMBL3647956","N#Cc1sc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cn3nc(C(=O)NCC(=O)O)cc23)nc1N",8.3
"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
"CHEMBL4070626","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1C(C)=O",5.82
"CHEMBL4441042","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CCCO3)c2)[nH]1",6.28
"CHEMBL4777926","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCc1cn(-c2c3c(nc4ccccc24)CCCC3)nn1",7.08
"CHEMBL4454916","O=C1Nc2ccc(NC(=O)c3ccccc3)cc2/C1=C/c1ccc(O)cc1",5.36
"CHEMBL4440139","O=C1Nc2ccccc2C12CC2c1ccccn1",5.91
"CHEMBL4641082","O=C(NCC1CCOCC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.85
"CHEMBL4741761","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccc(F)cc1",5.57
"CHEMBL4761660","CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(C(F)(F)F)cc5)c4)no3)cc2)cc1",5.83
"CHEMBL3652549","Cc1cc(Nc2c[nH]c3ncc(F)cc23)nc(C23CC4CC(CC(C4)C2)C3)n1",7.7
"CHEMBL3735882","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCN4C[C@H](C)O[C@H](C)C4)CC3)c2c1",5.85
"CHEMBL4645337","CC(C)n1cc(C2=C(c3cccc(NC(=O)CF)c3)C(=O)NC2=O)c2cccnc21",7.77
"CHEMBL103006","COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC)cc2)cc1",4.82
"CHEMBL4755345","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O",7.2
"CHEMBL4868956","O=C(NCC1CCN(Cc2ccc(F)cc2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1",6.61
"CHEMBL4865061","O=C(Nc1cncc(OCC2CCN(Cc3ccccc3F)CC2)c1)c1ccnc(NC(=O)C2CC2)c1",7.11
"CHEMBL4277917","CCOC(O)(Nc1cccc(C(=O)O)c1)Nc1nc2c(s1)CC(N1C(=O)c3ccccc3C1=O)CC2",6.17
"CHEMBL3735215","O=C(O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(-c5cccc(F)c5F)cc34)CC2)o1",7.92
"CHEMBL4064706","CCCCCCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.93
"CHEMBL1802401","Nc1nccc(-c2c[nH]c3c([N+](=O)[O-])cccc23)n1",5
"CHEMBL4126566","NC(=O)c1ccc(-c2ccnc(Nc3cccc(-c4ccccc4)c3)n2)cc1",7.5
"CHEMBL4293899","COC(=O)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.46
"CHEMBL4845857","O=C(Nc1nccc2c1[nH]c1cc(-c3ccccc3)ccc12)C1CC1",5.18
"CHEMBL4164291","CN(C)c1cccc(/C=C2\SC(=O)NC2=O)c1",5.07
"CHEMBL290147","Nc1noc2ncc(-c3ccccc3)cc12",4.64
"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
"CHEMBL348505","O=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(C(=O)O)c1",6.54
"CHEMBL4799574","CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(F)c(F)c5)c4)no3)cc2)cc1",5.88
"CHEMBL4748741","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",6.06
"CHEMBL4785551","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2cccc(Br)c2)CC1",7.31
"CHEMBL2386747","COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1",6.66
"CHEMBL4213595","O=C1Nc2cc3c(c(Cc4ccccc4)c2OC1c1ccccc1)OCO3",4.3
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.3
"CHEMBL4076038","COC(=O)N1CCN(c2nc(-c3ccncn3)cc(=O)n2C)[C@H](C)C1",7.16
"CHEMBL2177142","COc1cc(C2=C(c3c[nH]c4ccncc34)C(=O)NC2=O)cc(OC)c1OC",7.3
"CHEMBL216543","O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O",6.7
"CHEMBL4753139","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccccc2F)CC1",7.85
"CHEMBL3943813","Nc1ncc(-c2ccccc2)nc1C(=O)Nc1ccccc1N1CCC(N)CC1",9
"CHEMBL4857680","COc1cccc(CN2CCC(CNC(=O)c3cncc(NC(=O)c4ccnc(NC(=O)C5CC5)c4)c3)CC2)c1",6.9
"CHEMBL4761372","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",7.14
"CHEMBL4785368","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccc(F)c(Cl)c1",4.72
"CHEMBL4792822","CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(Cl)cc5F)c4)no3)cc2)cc1",5.54
"CHEMBL4861930","OC1(c2ccccc2)CSC(=S)N1Cc1ccncc1",6.43
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",6.86
"CHEMBL156277","COc1ccccc1C1=C(Nc2cccc(Cl)c2)C(=O)NC1=O",7.85
"CHEMBL412142","Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1",8.31