"Molecule ChEMBL ID","Smiles","pIC50"
"CHEMBL524266","Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1",6.84
"CHEMBL1957087","O=C(NCc1ccncc1)c1ncoc1-c1ccc(C(F)(F)F)cc1",5.2
"CHEMBL1957226","COc1cc(CNC(=O)c2ncoc2-c2ccc(OC)c(Cl)c2)ccn1",5.2
"CHEMBL1077233","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccncc3)cc12",7.3
"CHEMBL1092802","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3cccnc3)cc12",6.83
"CHEMBL400745","O=C(NCCc1ccccc1)c1ccc(O)c2[nH]c(-c3ccc(Cl)cc3Cl)nc12",6
"CHEMBL25829","CCn1sc(=O)n(CC)c1=O",4.6
"CHEMBL316512","O=C1Cc2c([nH]c3cc(Cl)cc(Cl)c23)-c2ccccc2N1",5.3
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.32
"CHEMBL50","O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12",5.7
"CHEMBL26274","Cn1sc(=O)n(-c2cccc3ccccc23)c1=O",5.52
"CHEMBL131254","O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCOCCOCCn1cc2c2cccnc21",6.39
"CHEMBL99779","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1Cc1ccccc1",5
"CHEMBL3661031","Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc(-c2ccccc2Cl)c1",7.52
"CHEMBL399078","CNc1cc(NCc2cccnc2)n2ncc(Br)c2n1",5.34
"CHEMBL575021","Cc1ccc(-c2ccc3occ(-c4ccc([S@@+](C)[O-])cc4)c3c2)o1",6.85
"CHEMBL3093041","O=c1cc(-c2ccncc2)nc(CCc2ccccc2)[nH]1",5.05
"CHEMBL2386090","O=C1NC(=O)C(c2cn3c4c(cccc24)CN(C(=O)c2cnccn2)CC3)=C1c1coc2ccccc12",9.7
"CHEMBL507249","O[C@H]1CC[C@H](c2n[nH]cc2-c2ccnc(NC3CCCC3)n2)CC1",5.72
"CHEMBL1834114","Nc1c(F)c(NCCCc2ccccc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",7.35
"CHEMBL490860","Cn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc(I)ccc21",6.75
"CHEMBL491447","Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cccc(CO)c21",8.29
"CHEMBL3765061","O=C(/C=C(O)/C=C/c1ccc(OCc2ccccc2)cc1)/C=C/c1ccc(O)cc1",5.7
"CHEMBL578628","CCS(=O)(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",7.42
"CHEMBL1834323","C[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",7.36
"CHEMBL337300","O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12",8.05
"CHEMBL3734985","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2c1",6.51
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",6.7
"CHEMBL4204026","O=C(COc1ccccc1)Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1",4.91
"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
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.73
"CHEMBL405759","Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1",7.52
"CHEMBL254961","Cc1ccc(C)c(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c1",6.07
"CHEMBL471833","COc1ccc(-c2coc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc23)cc1",8.46
"CHEMBL188938","O=[N+]([O-])c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1",8.3
"CHEMBL99779","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1Cc1ccccc1",5
"CHEMBL323657","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2sccc2N1",6.92
"CHEMBL401303","Clc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1",7.27
"CHEMBL2064519","N#Cc1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1",6.78
"CHEMBL431933","Cn1cc(C2=C(c3ccccc3Cl)C(=O)NC2=O)c2ccccc21",8.44
"CHEMBL1080932","Cn1cc(C2=C(N3CCOCC3)C(=O)NC2=O)c2ccccc21",5.09
"CHEMBL3747661","COc1ccc(CNC(=O)Nc2nc(C)c(C(C)=O)s2)cc1",6.22
"CHEMBL430574","O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1",8.4
"CHEMBL3735621","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)[O-])nc4)CC3)c2c1.[Na+]",6.5
"CHEMBL3735176","COc1ccncc1-c1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)O)o4)CC3)c2c1",8.02
"CHEMBL3735527","C/C=C/C(=O)NCCCN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",5.82
"CHEMBL206109","NS(=O)(=O)c1ccc(Nc2cc(OCC3CCCCC3)nc3ncnn23)cc1",4.54
"CHEMBL3828321","Cc1nc2ccccc2n1CC(=O)NNC(=O)C(=O)c1c[nH]c2ccccc12",7.14
"CHEMBL3828352","Cc1nc2ccccc2n1Cc1nnc(NC2CCCCC2)s1",6.39
"CHEMBL1682848","COc1ccccc1C1CCCN(c2cc(-c3ccncn3)cc(=O)n2C)C1",7.08
"CHEMBL1684800","COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)c2N)cc1",8.56
"CHEMBL2203561","COc1cnc(COc2ccc(F)cc2)cc1-c1cc2c([nH]1)CCNC2=O",5.11
"CHEMBL2203559","COc1cnc(COc2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O",5.95
"CHEMBL3763318","COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(C)cc2)ccc1O",5.68
"CHEMBL50226","Nc1nccc(-c2cc3ccccc3[nH]2)n1",3.38
"CHEMBL596583","Cc1occc1-c1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1",6.68
"CHEMBL361948","CC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",6.96
"CHEMBL3401125","C[C@@H]1OCCN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@@H]1C",7.5
"CHEMBL1802358","O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)OCO2",6.42
"CHEMBL3736196","COc1ccc(CCN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)cc1",6.25
"CHEMBL362558","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2",9.15
"CHEMBL4093930","C[C@@H]1CN(c2ccccn2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",8.39
"CHEMBL2071609","N#Cc1ccc2nc(Nc3ccc(-c4ccccc4)cc3)[nH]c2c1",4.51
"CHEMBL260138","N#CCCc1ccc2c(c1)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2",9.1
"CHEMBL2064535","N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1",6.73
"CHEMBL257834","CC(C)(C)CN1CCC(NC(=O)c2csc(NC(=O)c3ccc4cc5n(c4c3)C3(CCC3)CNC5=O)n2)CC1",6.04
"CHEMBL2180881","COc1cc(C2=C(c3c[nH]c4cccnc34)C(=O)NC2=O)cc(OC)c1OC",6.67
"CHEMBL2180882","COc1cc(C2=C(c3c[nH]c4cnccc34)C(=O)NC2=O)cc(OC)c1OC",8.05
"CHEMBL362558","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2",9.05
"CHEMBL3736449","Cc1ccc(-c2ccc3[nH]nc(C(=O)NCC4CCN(CCc5ccccc5)CC4)c3c2)cn1",7.4
"CHEMBL2064536","N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",7.39
"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
"CHEMBL318522","O=C(Nc1n[nH]c2cc(-c3cccs3)ccc12)C1CC1",6.67
"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
"CHEMBL258483","O=C(Nc1n[nH]c2ncc(-c3ccccc3)cc12)C1CCCC1",8.3
"CHEMBL261690","O=C(Nc1n[nH]c2nc(-c3nccs3)c(Br)cc12)C1CC1",7
"CHEMBL408019","O=C(Nc1n[nH]c2nc(-c3cccc(O)c3)ccc12)C1CC1",7.92
"CHEMBL1834116","Nc1c(F)c(NCCn2ccnc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",5.47
"CHEMBL1801632","CC(=O)C1=C(c2c[nH]c3ccccc23)C(=O)NC1=O",5.35
"CHEMBL408019","O=C(Nc1n[nH]c2nc(-c3cccc(O)c3)ccc12)C1CC1",8.1
"CHEMBL518732","COc1ccc(-c2c[nH]c3c2-n2cccc2C3=O)cc1O",4.96
"CHEMBL74015","c1csc(-c2cc3[nH]ccnc-3n2)c1",5.92
"CHEMBL4877117","Cn1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOCC4)nc32)cn1",6.09
"CHEMBL1085927","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(OCc4ccccc4)cc3)ccc12",5.93
"CHEMBL319373","COc1cc2c(cc1OC)-c1[nH]c3ccc(Br)cc3c1CC(=O)N2",7
"CHEMBL569998","Cc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1",6.7
"CHEMBL349540","COc1ccccc1C1=C(Nc2ccc(SC)cc2)C(=O)NC1=O",6.96
"CHEMBL1086640","CCCC(=O)Nc1n[nH]c2cc(C(F)(F)F)ccc12",6.71
"CHEMBL1809117","N#Cc1cscc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12",7.9
"CHEMBL523735","NC(=O)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1",7.7
"CHEMBL347134","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.04
"CHEMBL156218","COc1ccc(C2=C(Nc3cccc(C(=O)O)c3)C(=O)NC2=O)cc1",6.67
"CHEMBL259141","NC1CCN(c2ncnc3[nH]ccc23)CC1",4.82
"CHEMBL3647953","Cc1nc(C)n2nc(-c3ccccc3)nc(NCCNc3ccc(C#N)cn3)c12",6.51
"CHEMBL403385","OC12CC3CC(C1)CC(Nc1nc(N[C@H]4CC[C@H](O)CC4)ncc1Br)(C3)C2",6.9
"CHEMBL399493","O=C1CCCN2[C@@H](CC1)C[C@]13CN4CCCC/C=C\CC[C@](O)(C=C(c5nccc6c5[nH]c5ccccc56)C1CC4)[C@H]23",4.6
"CHEMBL362155","FC(F)(F)c1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)c1",7.3
"CHEMBL2386109","COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccnc21",7.24
"CHEMBL4452888","CCCOC(=O)c1cc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)ccc1Cl",6.39
"CHEMBL3632824","NC(=O)c1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1",6.85
"CHEMBL233554","CN(C)CCNS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=N)NC3=O)o2)cc1",6.29
"CHEMBL1940251","CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN(C=O)[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21",6.75
"CHEMBL367107","O=C1NC(=O)C(c2nn(CCCN3CCCC3)c3ccccc23)=C1c1cn(-c2ccc3ccccc3c2)c2ccccc12",5.6
"CHEMBL1096626","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@@H](N)c3ccccc3)cc21",5.98
"CHEMBL347681","O=C1NC(=O)C(c2ccc([N+](=O)[O-])cc2)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.15
"CHEMBL1802963","Nc1nccc(-c2c[nH]c3c(Br)cccc23)n1",4.65
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",6.64
"CHEMBL311228","CC(C)n1cnc2/c(=N/c3cccc(Cl)c3)nc(NCCO)[nH]c21",7.52
"CHEMBL3929715","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1ccncc1",7.36
"CHEMBL321529","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCN(CCO)CCOCCn1cc2c2ccccc21",7.4
"CHEMBL3734895","COc1ccc(-c2ccc3[nH]nc(C(=O)NCC4CCN(Cc5ccc(C(=O)O)o5)CC4)c3c2)cc1",6.52
"CHEMBL4555253","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3ccoc3)c2)[nH]1",5.44
"CHEMBL4476724","O=C(Nc1cc(-c2[nH]c(Cc3ccccc3)nc2-c2ccc(F)cc2)ccn1)C1CC1",7.23
"CHEMBL4474903","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.76
"CHEMBL143090","O=C(CCl)c1ccc(Cl)cc1",5.6
"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
"CHEMBL304172","COc1cccc(-n2ncc3c(N/N=C/c4ccc(NC(C)=O)cc4)ncnc32)c1",7.9
"CHEMBL410319","CCCC(=O)Nc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",6.2
"CHEMBL2062564","CC(=O)Nc1ccc2cnn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1",6.16
"CHEMBL2312654","Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1",5.11
"CHEMBL1099297","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@@H](CCN)c3ccccc3)cc21",7.39
"CHEMBL361708","NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1",8
"CHEMBL593375","Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2c1",6.33
"CHEMBL119989","CC(=O)/C=C/c1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2",5.85
"CHEMBL255284","Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c(C)c1",5.84
"CHEMBL1642655","CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1",6.08
"CHEMBL4100927","CCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.13
"CHEMBL2022413","Br.OCC/N=c1\nc(-c2ccccc2)n(-c2cccc3ccccc23)s1",6.52
"CHEMBL1081293","COc1cccc(C2=C(c3cn(C)c4cccc(OC)c34)C(=O)NC2=O)c1",5.89
"CHEMBL558982","Br.c1ccc(/N=c2/nc(-c3ccccc3)n(-c3ccccc3)s2)cc1",6.05
"CHEMBL2064522","c1cc(-c2nnn[nH]2)ccc1CSc1nnc(-c2ccc3c(c2)OCO3)o1",6.76
"CHEMBL3410097","O=C1NCCOc2cc(-c3ccnc(NC(=O)C4CC4)c3)ccc21",8.33
"CHEMBL4079704","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2n(CC)c1=O",5.61
"CHEMBL2048676","CCN(CC)c1ccc(-c2nc3c(C(=O)Nc4cnccc4C)ccnc3[nH]2)cc1",8.52
"CHEMBL4104714","Cn1c(N2CCNC(c3ccc(Cl)cc3)C2)nc(-c2ccncn2)cc1=O",8.77
"CHEMBL4575045","O=C(CCCCNC(=S)Nc1ccc2c(c1)C(=O)NC2=O)NO",5.39
"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
"CHEMBL2391123","c1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1",6.63
"CHEMBL351342","CSc1ccc(NC2=C(c3ccc(Cl)cc3)C(=O)NC2=O)cc1",6.28
"CHEMBL118162","N#Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccsc1-3",6.48
"CHEMBL2386099","NCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)ccc21",7.39
"CHEMBL37689","COC(=O)c1cccc(CSc2nnc(-c3ccncc3)o2)c1",5.96
"CHEMBL121957","O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2cc(I)ccc2N1",5.66
"CHEMBL4075400","Cl.Cn1c(N2CCNC(c3ccc(C#N)cc3)C2)nc(-c2ccncc2)cc1=O",7.82
"CHEMBL4082944","COc1ccc(C2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCN2)cc1OC",8.11
"CHEMBL4069785","Cn1c(N2CCNC(c3ccc(F)cc3)C2)nc(-c2ccncc2)cc1=O",7.75
"CHEMBL4090044","C[C@H]1CNCCN1c1nc(-c2ccncc2)cc(=O)n1C",6.04
"CHEMBL143273","O=C(CCl)c1c(Br)sc(Cl)c1Cl",5.7
"CHEMBL356459","O=C(CCl)c1cc(Cl)sc1Cl",5.3
"CHEMBL2391128","O=[N+]([O-])c1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1",6.79
"CHEMBL98350","O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12",5.09
"CHEMBL316485","CN1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2ccccc21",5.68
"CHEMBL67799","COc1cccc(-n2ncc3c(N/N=C/c4ccc(F)c(F)c4)ncnc32)c1",7.8
"CHEMBL306692","FC(F)(F)Oc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",6.5
"CHEMBL1957080","CNC(=O)c1ccc(CNC(=O)c2ncoc2-c2ccc(OC)cc2)cc1",6.6
"CHEMBL1957228","COc1ccc(-c2ocnc2C(=O)NCc2ccnnc2)cc1Cl",6.2
"CHEMBL4641148","O=C(NCC1CCOCC1)c1n[nH]c2ccc(-c3cnccc3CO)cc12",7.48
"CHEMBL568905","O=C1NC(=O)/C(=C/c2ccc(-c3ccsc3)cc2)N1",5.19
"CHEMBL3979434","O=C(CNC(=O)c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]cn1",5.58
"CHEMBL1957092","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1F",7.5
"CHEMBL1957095","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1-c1ccncc1",4.4
"CHEMBL596072","Cc1n[nH]c2ncc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12",6.58
"CHEMBL185922","O=C(Nc1ncnc2oc(-c3ccc(F)cc3)cc12)C1CCCC1",6.66
"CHEMBL4072138","N#Cc1cccc2c(-c3ccnc(N)n3)c[nH]c12",5.29
"CHEMBL4436862","O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1",6.17
"CHEMBL1272116","CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1",5.02
"CHEMBL4089283","Cl.Cn1c(N2CCNC(c3ccc(C#N)cc3)C2)nc(-c2ccncn2)cc1=O",8.13
"CHEMBL403405","COc1cccc(Nc2nccc(C3=C(c4ccccc4)NN4C=CC=CC34)n2)c1",7.52
"CHEMBL573192","Cc1ccc(-c2ccc3occ(-c4ccc(O)cc4)c3c2)o1",6.75
"CHEMBL116545","COc1ccc2c(c1)NC(=O)Cc1c-2[nH]c2ccc([N+](=O)[O-])cc12",7.16
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.7
"CHEMBL319265","CN1CCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1",6.96
"CHEMBL332359","COc1ccc2c(c1)NC(=O)Cc1c-2[nH]c2ccc(C#N)cc12",6.89
"CHEMBL323657","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2sccc2N1",6.92
"CHEMBL66900","CCc1nn(-c2cccc(OC)c2)c2ncnc(N/N=C/c3ccncc3)c12",7.9
"CHEMBL1940983","C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C(N)=O)cn1c23",6.75
"CHEMBL1940984","C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C(=N)NO)cn1c23",6.85
"CHEMBL180814","CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(O[C@H]3CC[C@H](N)CC3)nc12",4.55
"CHEMBL326688","CN(C)CCCn1cc(C2=C(c3cccc4ccccc34)C(=O)NC2=O)c2cccnc21",6.85
"CHEMBL4543687","NC(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCc4ccncc4)cc23)cc1",8.35
"CHEMBL496162","CC(C)Oc1ccc2c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)cnn2n1",6.07
"CHEMBL325353","Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccncc2)c1CN1CCCCC1",7
"CHEMBL516640","COc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc32)cc1",8.64
"CHEMBL495771","c1cc(-c2cnn3nc(N4CCOCC4)ccc23)nc(NC2CC2)n1",4.6
"CHEMBL261441","O=C(CCCN1CCCC1)Nc1n[nH]c2nnc(-c3ccccc3)cc12",7.96
"CHEMBL434484","CSc1ccc(NC2=C(c3ccccc3)C(=O)NC2=O)cc1",6.39
"CHEMBL1081973","Cn1cc(C2=C(c3cccc(CC(O)CO)c3)C(=O)NC2=O)c2cc(F)ccc21",8.74
"CHEMBL1087380","Cn1cc(C2=C(c3cccnc3)C(=O)NC2=O)c2ccccc21",7.38
"CHEMBL1087242","COc1ccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)cc1OC",8.18
"CHEMBL1098938","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H](N)Cc3ccccc3)cc21",7.1
"CHEMBL521774","COc1ccc2c(C3=C(c4cn(C)c5cc(Cl)c(F)cc45)C(=O)NC3=O)coc2c1",6.06
"CHEMBL1801613","Cl.NCC(=O)c1ccc(Br)cc1",4
"CHEMBL2037482","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O",5.52
"CHEMBL1077213","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(CC)cc3)cc12",7.92
"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
"CHEMBL4291402","COc1cccc(OCc2cc(C)ccn2)c1-c1ccc2c(c1)CCNCC2",5.3
"CHEMBL1085918","CCCC(=O)Nc1n[nH]c2cc(-c3cccnc3)ccc12",5.23
"CHEMBL3736035","COc1ccc(-c2ccc3[nH]nc(C(=O)NCC4CCN(Cc5ccc(C(=O)O)o5)CC4)c3c2)cn1",7.7
"CHEMBL492244","CN1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1.Cl",8.3
"CHEMBL4467668","Nc1ncccc1/N=C/c1ccnc(NC(=O)C2CC2)c1",7.15
"CHEMBL4550261","Nc1ncc(-c2ccc(F)cc2)cc1NC(=O)c1ccnc(NC(=O)C2CC2)c1",6.62
"CHEMBL4535643","Nc1ncc(-c2ccncc2)cc1NC(=O)c1ccnc(NC(=O)C2CC2)c1",6.7
"CHEMBL1086174","CCCC(=O)Nc1n[nH]c2cc(-c3ccccc3)ccc12",5.89
"CHEMBL332575","O=C1NC(=O)c2c1c1c3ccccc3ccc1c1[nH]c3ccccc3c21",5.36
"CHEMBL116832","O=C1Cc2c([nH]c3ccccc23)-c2cc(I)ccc2N1",6.6
"CHEMBL331783","O=C1Cc2c([nH]c3ncccc23)-c2ccccc2N1",5.26
"CHEMBL3410109","NC(=O)c1cnc(-c2ccnc(NC(=O)C3CC3)c2)cn1",7.52
"CHEMBL576540","Cc1nnc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)[nH]1",7.09
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",6.66
"CHEMBL4641672","O=C(Nc1cc(-c2cn(C3CCOCC3)c3cnccc23)ccn1)N1CCOCC1",4.33
"CHEMBL1086176","C/C=C/c1ccc2c(NC(=O)CCC)n[nH]c2c1",5.61
"CHEMBL1084684","CCCC(=O)Nc1n[nH]c2cc(CCc3ccccc3)ccc12",5.07
"CHEMBL178179","CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(C4CCCC4)cnn23)cc1",4.66
"CHEMBL178737","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2",8.59
"CHEMBL131035","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCn1cc2c2ccccc21",6.87
"CHEMBL4102484","CCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC=C(C)C)c1=O",5.15
"CHEMBL402541","O=C(O)COc1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1",7.89
"CHEMBL3933598","COc1ccnc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)c1C#N",5.62
"CHEMBL1096636","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCCCN)cc21",4.52
"CHEMBL1099298","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@H](CCN)c3ccccc3)cc21",5.8
"CHEMBL380331","NS(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1",6.11
"CHEMBL1095624","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CCN)cc21",5.4
"CHEMBL142764","O=C(CCl)c1ccc(Br)s1",5
"CHEMBL593629","O=C(CBr)c1ccc(Br)s1",6
"CHEMBL423323","COc1ccccc1C1=C(c2cn(CCCNS(N)(=O)=O)c3ncccc23)C(=O)NC1=O",7.7
"CHEMBL23840","Cn1sc(=O)n(-c2ccccc2Br)c1=O",5.22
"CHEMBL299756","N#Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",8
"CHEMBL160938","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(Cl)c1",6.35
"CHEMBL413032","O=C(CBr)c1ccc(-c2ccccc2)cc1",5.6
"CHEMBL4449296","CSc1nc(-c2ccnc(NC(=O)C3CC3)c2)c(-c2ccc(F)cc2)n1C",5.75
"CHEMBL4536012","CCc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.46
"CHEMBL557354","O=C(NCc1ccc(F)cc1F)c1cc(-c2ccncc2)n[nH]c1=O",7.19
"CHEMBL4640598","c1cc(-c2cn(C3CCOCC3)c3cnccc23)ccn1",4.35
"CHEMBL4516941","C=CC(=O)c1ccc2nc(NC(=O)NCc3ccc(OC)cc3)[nH]c2c1",5.74
"CHEMBL3891166","COc1ccnc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)c1F",5.68
"CHEMBL362814","CN(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",8.8
"CHEMBL383104","CCCCNC(=O)N1Cc2n[nH]c(NC(=O)Cc3ccc(N4CCCC4)cc3)c2C1",6.52
"CHEMBL326705","Nc1nonc1-n1nnc(-c2n[nH]c(-c3ccncc3)n2)c1CN1CCCCC1",6.55
"CHEMBL77540","Cc1c(-c2ccc(OS(=O)(=O)N(C)C)cc2)[nH]c2nccnc12",6.3
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.85
"CHEMBL1957942","Cc1ccc(S(=O)(=O)Nc2ccc(CCNC(=O)c3ccc(O)c4[nH]c(Cc5ccccc5)nc34)cc2)cc1",5.55
"CHEMBL2022412","Br.c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2cccc3ccccc23)cc1",5.7
"CHEMBL141190","O=C(CCl)c1csc(C(=O)CCl)c1",5.82
"CHEMBL522760","COc1cccc2c(C3=C(c4cn(C)c5cc(Cl)c(F)cc45)C(=O)NC3=O)coc12",6.58
"CHEMBL489833","Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(Br)ccc21",9.29
"CHEMBL564006","CS(=O)(=O)NCCc1ccc(NC(=O)c2ccc(O)c3[nH]c(-c4ccc(Cl)cc4Cl)nc23)cc1",7.1
"CHEMBL3093051","Cn1c(N(CCCCN)CCc2ccccc2)nc(-c2ccncc2)cc1=O",6.89
"CHEMBL2037482","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O",5.55
"CHEMBL497398","Oc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1",4.6
"CHEMBL468963","CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2C(F)(F)F)CC1",7.8
"CHEMBL430694","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cccc2ccccc12",7.51
"CHEMBL100312","CC(C)(C)OC(=O)n1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",5.64
"CHEMBL2391129","O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1",7.05
"CHEMBL109944","COCCCn1cc(C2=C(c3ccccc3O)C(=O)NC2=O)c2cccnc21",7.35
"CHEMBL77211","Brc1ccc(-c2cc3[nH]ccnc-3n2)cc1",5.22
"CHEMBL305627","c1coc(-c2cc3[nH]ccnc-3n2)c1",4.82
"CHEMBL359135","O=C(CCl)c1cccs1",4.3
"CHEMBL4456432","NC(=O)c1ncc(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.33
"CHEMBL1098316","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CNC)cc21",6.52
"CHEMBL4519757","Cc1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)cc1Cl",5.89
"CHEMBL157089","COc1ccccc1C1=C(Nc2ccc(O)c(Cl)c2)C(=O)NC1=O",6.86
"CHEMBL2064533","N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1",7.41
"CHEMBL483842","CC1=C(O)/C(=C/[C@H](C)CC/C=C(/C)CCCc2coc(Cc3ccoc3)c2)OC1=O",5.63
"CHEMBL347580","COc1ccc(C2=C(N3CCc4ccccc43)C(=O)NC2=O)cc1",6.16
"CHEMBL345348","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(O)c(Cl)c1",7.23
"CHEMBL349810","COc1cccc(C2=C(Nc3ccc(Cl)c(C(=O)O)c3)C(=O)NC2=O)c1",7.07
"CHEMBL160373","COc1cccc(C2=C(Nc3cccc(O)c3)C(=O)NC2=O)c1",6.33
"CHEMBL1091083","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(OCc4ccccc4)cc3)cc12",7.64
"CHEMBL4513323","COc1cc(CC(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)cc(OC)c1OC",6.29
"CHEMBL4536012","CCc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.96
"CHEMBL3734973","CCOC(=O)c1nc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)cs1",6.02
"CHEMBL3735890","COc1ccc2c(c1C(C)N1CCNCC1)O/C(=C\c1n[nH]c3ncccc13)C2=O",8.21
"CHEMBL402324","Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1",5.7
"CHEMBL1077218","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccoc3)cc12",7.52
"CHEMBL3901767","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)N[C@@H](CO)Cc1ccccc1",6.12
"CHEMBL2334797","O=C1CC(c2ccc(Cl)cc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]",4.15
"CHEMBL359999","COc1cc(Nc2nccc(-c3cnn4ncccc34)n2)cc(OC)c1",7.9
"CHEMBL1630487","COc1ccc(Nc2nnc(-c3ccc(C#N)cc3)o2)cc1",7.75
"CHEMBL3978908","Cc1cc2c(cc1Br)NC(=O)/C2=N\NC(=O)c1ccccc1O",4.8
"CHEMBL4455512","N=C1NC(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1",6.96
"CHEMBL456219","c1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1",6.68
"CHEMBL95477","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cccc(O)c2N1",5.37
"CHEMBL2048682","CCOc1ccncc1NC(=O)c1ccnc2[nH]c(-c3cccnc3)nc12",8.52
"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
"CHEMBL255735","O=C(O)/C=C\c1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1",8.15
"CHEMBL142764","O=C(CCl)c1ccc(Br)s1",5
"CHEMBL186290","Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1=O)cn3CCN(C(=O)N1CCCCC1)C2",7.39
"CHEMBL4213199","COc1ccc(CN2C(=O)C(c3cccc4ccccc34)Oc3ccccc32)cc1",5.09
"CHEMBL3091531","Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncc2F)cc1=O",8.13
"CHEMBL460627","O=C1NC(=O)/C(=C/c2ccc(-c3cccs3)cc2)N1",4.87
"CHEMBL2391124","Fc1cc(F)cc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1",6.01
"CHEMBL24693","CCn1c(=O)sn(C2CCCCC2)c1=O",5
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",7.7
"CHEMBL1957086","O=C(NCc1ccncc1)c1ncoc1-c1cccc(O)c1",6.2
"CHEMBL1957090","NC(=O)c1cccc(-c2ocnc2C(=O)NCc2ccncc2)c1",5.1
"CHEMBL308455","CCCc1nn(-c2cccc(OC)c2)c2ncnc(N/N=C/c3ccncc3)c12",8
"CHEMBL407374","CCCC(=O)Nc1n[nH]c2ncccc12",5.63
"CHEMBL2048668","CN(C)S(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4)nc23)cc1",7.57
"CHEMBL109981","COc1ccccc1C1=C(c2cn(CCCNC(=O)OC(C)(C)C)c3ncccc23)C(=O)NC1=O",8.15
"CHEMBL65884","COc1cccc(-n2ncc3c(N/N=C/c4ccc(F)cc4)ncnc32)c1",8.1
"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
"CHEMBL306347","Clc1ccc(-c2[nH]c3nccnc3c2CC2CCCCC2)cc1",5.1
"CHEMBL3699445","COc1cc(C2=C(c3cn(CCCNC(=O)C(N)CC(C)C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",6.68
"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
"CHEMBL294595","CCN(CC)c1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1",5.6
"CHEMBL564091","CN(C)CCCn1nc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2cccnc21",5.25
"CHEMBL78264","c1ccc2c(-c3cc4[nH]ccnc-4n3)cccc2c1",4.57
"CHEMBL319467","NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1",7.4
"CHEMBL3827895","Cc1nc2ccccc2n1CC(=O)NNC(=O)Cc1cccc2ccccc12",6.8
"CHEMBL3901073","Nc1ncc(-c2ncccc2OC(F)(F)F)nc1C(=O)Nc1ncccc1N1CCC(N)(CO)CC1",5.89
"CHEMBL3091539","Cn1c(N2CCO[C@@H](c3ccccc3F)C2)nc(-c2ccncn2)cc1=O",8.49
"CHEMBL3091532","Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncc2Cl)cc1=O",6.37
"CHEMBL4452731","COc1ccc(CNC(=O)Nc2nc3ccc(C(C)=O)cc3[nH]2)cc1",6.58
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",6.98
"CHEMBL3745772","O=C(CBr)c1ccc(C2C(=O)c3ccccc3C2=O)cc1",4
"CHEMBL1630436","CSc1nc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cl)c(=O)[nH]1",5.62
"CHEMBL1630451","COc1ccc(-c2cc(-c3ccc(F)cc3)[nH]c(=O)c2O)cc1",6.49
"CHEMBL3647950","N#Cc1sc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cn3ccnc23)nc1N",7.8
"CHEMBL522590","Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(F)c(Cl)cc21",9.02
"CHEMBL2048664","O=C(NCCc1ccc(F)nc1)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12",7.77
"CHEMBL368416","CN(C)CCCn1nc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2=O)c2ccccc21",6.82
"CHEMBL4083384","CCCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.35
"CHEMBL4161596","O=C(Nc1cc(-c2ccc(O)cc2)cc2[nH]ncc12)c1ccccn1",5.8
"CHEMBL3099834","C=Cn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",5.05
"CHEMBL575882","CC[S@@+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",6.72
"CHEMBL1957956","O=C(NCCCn1ccnc1)c1ccc(O)c2[nH]c(-c3ccc(F)c(Cl)c3)nc12",8.52
"CHEMBL2064539","COC[C@H]1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1",6.89
"CHEMBL77210","FC(F)(F)c1ccc(-c2cc3[nH]ccnc-3n2)cc1",5.14
"CHEMBL4287484","O=C(NCc1ccco1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.57
"CHEMBL3734911","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCC4CCCC(C)C4)CC3)c2c1",6.51
"CHEMBL4529679","NC(=O)c1nc(-c2cccc(OC(F)(F)F)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.45
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.54
"CHEMBL1834124","COc1c(NCCNc2cccc3ccccc23)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12",4.58
"CHEMBL3951486","O=C(CCc1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",5.99
"CHEMBL4569903","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccc2c(c1)CCO2",6.99
"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
"CHEMBL4582385","Cc1ncc(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",5.77
"CHEMBL1910509","O=C1NC(=O)/C(=C/c2c[nH]c3ccccc23)S1",5.31
"CHEMBL318208","Cn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",6.4
"CHEMBL575138","COc1ccc2c(c1)-c1[nH]c3ccc(Br)cc3c1CC(=O)N2",7.82
"CHEMBL1957098","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cn1",7.1
"CHEMBL111005","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccc(F)cc1Cl",8.22
"CHEMBL203407","NS(=O)(=O)c1ccc(Nc2cc(OC3CCCCC3)nc3ncnn23)cc1",6.72
"CHEMBL3398202","CC(C)n1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccccc21",7.89
"CHEMBL1682838","CCN(CC)c1cc(-c2ccncn2)cc(=O)n1C",7.3
"CHEMBL4071667","CN1CCN(c2nc(-c3ccncn3)cc(=O)n2C)CC1",6.2
"CHEMBL4102920","Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccncn4)cc(=O)n3C)[C@H](C)C2)cc1",7.72
"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
"CHEMBL4088777","Cl.Cn1c(N2CCNC(c3cccc(Br)c3)C2)nc(-c2ccncn2)cc1=O",8.7
"CHEMBL37342","O=C(Cc1ccc(CSc2nnc(-c3ccncc3)o2)cc1)NCCc1ccccc1F",5.92
"CHEMBL347857","O=C1NC(=O)C(c2ccccc2)=C1Nc1cc(Cl)c(O)c(Cl)c1",6.83
"CHEMBL3735506","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(F)c4F)cc23)CC1",7.75
"CHEMBL306865","COc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",7.8
"CHEMBL1834318","Nc1c(F)c(NCCNc2ccccn2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CCCC1",7.66
"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
"CHEMBL521871","CN(C)CC(O)COc1ccc(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)cc1",6.16
"CHEMBL397771","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCc1cc(nc(N3CCCC3)c1)CCCn1cc2c2ccccc21",7.96
"CHEMBL203569","NS(=O)(=O)c1ccc(Nc2cc(NC3CCCCC3)nc3ncnn23)cc1",6.01
"CHEMBL402902","O=C(O)c1ccc(Nc2ncc([N+](=O)[O-])c(NC34CC5CC(CC(O)(C5)C3)C4)n2)cc1",8.52
"CHEMBL130774","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCOCCOCCn1cc2c2ccccc21",7.29
"CHEMBL408564","O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CC1",8.15
"CHEMBL597754","CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nc1-2",6.45
"CHEMBL68242","COc1ccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)cc1",6
"CHEMBL4212059","Nc1n[nH]c(Nc2ccccc2)c1-c1nc2ccccc2s1",5.22
"CHEMBL4176856","CCNC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1",6.55
"CHEMBL3091544","Cn1c(N2CCO[C@@H](c3c(F)cccc3Cl)C2)nc(-c2ccncn2)cc1=O",9.19
"CHEMBL3091543","Cn1c(N2CCO[C@@H](c3ccc(C#N)cc3F)C2)nc(-c2ccncn2)cc1=O",8.19
"CHEMBL2064515","N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1",6.5
"CHEMBL4793635","Cc1ccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)cc1",5.34
"CHEMBL3925481","COc1cc(C2=C(c3cn(CCN4CCOCC4)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",6.18
"CHEMBL4515584","Nc1ncc(-c2ccccc2)cc1NC(=O)c1ccnc(NC(=O)C2CC2)c1",6.83
"CHEMBL2314101","N#Cc1cccc(C(=O)c2sc3nc(N)c(C#N)c(-c4ccccc4Cl)c3c2N)c1",5.09
"CHEMBL483841","CC1=C(O)/C(=C/[C@H](C)CCC/C(C)=C/CCc2coc(Cc3ccoc3)c2)OC1=O",6.1
"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
"CHEMBL2048673","O=C(NCCc1cccnc1Cl)c1ccnc2[nH]c(-c3ccoc3)nc12",8.05
"CHEMBL3735154","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccnc(C(=O)O)c4)CC3)c2c1",6.57
"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
"CHEMBL1834120","Nc1c(F)c(NCCNc2ccccn2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",6.72
"CHEMBL1957229","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C)n2)cc1Cl",5.7
"CHEMBL4633136","O=C(NC1CCS(=O)(=O)C1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.85
"CHEMBL260358","NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]cnc23)CC1",5.89
"CHEMBL1230134","COc1ccc(-n2cnc3ccc(-c4n[nH]c(=S)o4)cc32)cc1",8.64
"CHEMBL4214215","O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C1\C(=O)Nc2cc(Br)ccc21",5.38
"CHEMBL1940980","C[C@H]1COc2c(NCCCn3cccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",7.8
"CHEMBL301138","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2ccccc21",7.46
"CHEMBL103055","CCN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1",7.6
"CHEMBL24721","Cn1sc(=O)n(-c2ccc(Br)cc2)c1=O",5.52
"CHEMBL105620","CN1CCOCCOCCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1",8.1
"CHEMBL312065","COc1cc(-c2cc3[nH]ccnc-3n2)cc(OC)c1OC",4.07
"CHEMBL3891139","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCN1CCOCC1",7.34
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",6.8
"CHEMBL4453072","Cc1nc(-c2ccc(O)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.05
"CHEMBL259925","Nc1n[nH]c2cnc(-c3ccccc3)cc12",5.9
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.48
"CHEMBL4527984","O=C(/C=C/c1cnc2[nH]cc(-c3cccnc3)c2c1)NCc1ccncc1",7.78
"CHEMBL4071429","COc1cc(F)cc(F)c1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl",8.77
"CHEMBL4797635","COc1ccccc1-c1ccnc(N[C@H]2CO[C@@H]3[C@@H](NC(=O)Nc4cccc(C#N)c4)CO[C@H]23)n1",5.22
"CHEMBL3735681","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCNS(C)(=O)=O)CC3)c2c1",6
"CHEMBL1081617","COc1cccc(C2=C(c3cn(C)c4ccc(Cl)cc34)C(=O)NC2=O)c1",8.19
"CHEMBL3736600","O=C(O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)o1",6.68
"CHEMBL4633727","O=C(NC1CCOCC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.66
"CHEMBL4638321","O=C(NCC1CCOCC1)c1n[nH]c2ccc(-c3cccnc3)cc12",7.66
"CHEMBL567958","COc1ccc(/C=C2\SC(=N)NC2=O)cc1OC",7.09
"CHEMBL4799661","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCc1cn(CCNc2c3c(nc4ccc(OC)cc24)CCCC3)nn1",7.51
"CHEMBL4279366","O=C(Nc1cccc(C(=O)O)c1)Nc1nc2c(s1)CC(NC(=O)Nc1cccc(C(=O)O)c1)CC2",5.22
"CHEMBL3736476","COC(=O)c1coc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)n1",6.44
"CHEMBL4856177","CC(C)c1c2cc(-c3ccnc(Nc4ccc5c(N6CCN(C)CC6)ccnc5c4)n3)ccc2nn1C",9.1
"CHEMBL2048684","COc1ccncc1NC(=O)c1ccnc2[nH]c(-c3cccc(Cl)c3)nc12",8.7
"CHEMBL160598","COc1ccc(C2=C(Nc3ccc(SC)cc3)C(=O)NC2=O)cc1",6.61
"CHEMBL4436958","O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C/c1ccco1",4.89
"CHEMBL3735613","CCOC(=O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)o1",6.58
"CHEMBL4062791","COc1ccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)cc1OC",8.28
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",8.08
"CHEMBL1201279","[Zn]",4.82
"CHEMBL4087402","COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl",7.27
"CHEMBL4285999","COC(=O)c1cccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)c1",4.18
"CHEMBL4859660","Nc1ncc(-c2cccc([N+](=O)[O-])c2F)cc1-c1ccc2c(c1)CCNC2=O",4.01
"CHEMBL4589431","C[S+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.63
"CHEMBL122899","O=c1[nH]c(=O)c2cc[nH]c2[nH]1",6.16
"CHEMBL3735522","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cncc(OC)c4)cc23)CC1",7.58
"CHEMBL3734973","CCOC(=O)c1nc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)cs1",6.02
"CHEMBL4794134","Cc1ccccc1Nc1cc(-c2noc(-c3ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3)n2)ccn1",5.64
"CHEMBL3091673","COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)/C(=C/c1cnc[nH]1)C(=O)N3)CC2",6.57
"CHEMBL4777788","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c2)nc1OCC1CC1",7.2
"CHEMBL3735497","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",6.06
"CHEMBL3125890","N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12",6.3
"CHEMBL4450851","COc1cc(/C=C2\C(=O)Nc3ccc(NC(C)=O)cc32)cc(OC)c1OC",6.63
"CHEMBL3735603","COc1ccncc1-c1ccc2[nH]nc(C(=O)NCC3CCN(CCc4ccccc4)CC3)c2c1",7.7
"CHEMBL4077675","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Br)ccc2n(C)c1=O",5.37
"CHEMBL4095283","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2[nH]c1=O",5.51
"CHEMBL4082305","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2[nH]c1=O",5.35
"CHEMBL1682849","COc1ccccc1C1CCN(c2cc(-c3ccncn3)cc(=O)n2C)CC1",5.49
"CHEMBL4080416","Cl.Cn1c(N2CCNC(c3ccccc3F)C2)nc(-c2ccncn2)cc1=O",8.09
"CHEMBL405759","Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1",7.52
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.4
"CHEMBL4076026","CCCCCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.72
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",7.11
"CHEMBL4213175","COc1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1",8.47
"CHEMBL3966595","Nc1ncc(-c2nc(N3CCOCC3)cc3ccccc23)nc1C(=O)Nc1ncccc1N1CCC(N)CC1",5.47
"CHEMBL4103031","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2n(C)c1=O",5.39
"CHEMBL4456961","COc1ccccc1-c1nc(C(N)=O)[nH]c1-c1ccnc(NC(=O)C2CC2)c1",6.58
"CHEMBL4065818","COc1ccccc1N1CCN(c2nc(-c3ccncn3)cc(=O)n2C)[C@H](C)C1",9.1
"CHEMBL4098458","COc1cc(F)cc(F)c1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl",8.7
"CHEMBL103009","COc1ccc(C(=O)CBr)cc1",6
"CHEMBL2180881","COc1cc(C2=C(c3c[nH]c4cccnc34)C(=O)NC2=O)cc(OC)c1OC",6.67
"CHEMBL4547931","COc1ccc(CCC(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)cc1",6.27
"CHEMBL4777926","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCc1cn(-c2c3c(nc4ccccc24)CCCC3)nn1",7.08
"CHEMBL3410111","CC(C)Oc1nc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O",9.08
"CHEMBL4440139","O=C1Nc2ccccc2C12CC2c1ccccn1",5.91
"CHEMBL454662","COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)cc2)cc1",6.28
"CHEMBL3652549","Cc1cc(Nc2c[nH]c3ncc(F)cc23)nc(C23CC4CC(CC(C4)C2)C3)n1",7.7
"CHEMBL4853675","O=C(NCCC1CCN(Cc2cccc(Cl)c2)CC1)c1cncc(NC(=O)c2cccc(NC(=O)C3CC3)c2)c1",6.82
"CHEMBL3410106","NC(=O)c1cnc(-c2ccnc(NC(=O)C3CC3)c2)cc1OCC(F)(F)F",8.17
"CHEMBL4744911","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCc1cn(CCNc2c3c(nc4ccc(OC)cc24)CCCC3)nn1",7.84
"CHEMBL4788432","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",6.19
"CHEMBL4060722","CCCCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.53
"CHEMBL1802401","Nc1nccc(-c2c[nH]c3c([N+](=O)[O-])cccc23)n1",5
"CHEMBL4126566","NC(=O)c1ccc(-c2ccnc(Nc3cccc(-c4ccccc4)c3)n2)cc1",7.5
"CHEMBL564033","Cn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",6.47
"CHEMBL4795876","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2cccc(F)c2)CC1",7.58
"CHEMBL4073006","CCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.57
"CHEMBL4752122","CCc1ccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)cc1",5.49
"CHEMBL4757059","COc1ccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)cc1",5
"CHEMBL4205360","O=C1C(c2cccc3ccccc23)Oc2cc(F)ccc2N1Cc1ccc(F)cc1",4.67
"CHEMBL3827844","COc1ccc(Nc2nnc(Cn3c(C)nc4ccccc43)s2)cc1",6.82
"CHEMBL255915","Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c1",5.97
"CHEMBL257992","Cc1ccccc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1",6.15
"CHEMBL256517","O=[N+]([O-])c1cnc(N[C@H]2CC[C@H](O)CC2)nc1Nc1ccccc1",6.55
"CHEMBL4742138","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccccc2Cl)CC1",7.57
"CHEMBL4777194","CC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)cc1",5.99
"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
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.7
"CHEMBL4785551","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2cccc(Br)c2)CC1",7.31
"CHEMBL4285481","CCOC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCNc1c2c(nc3ccccc13)CCCC2",6.75
"CHEMBL269538","COc1ccc2c(c1)[nH]c1c(C)nccc12",4.49
"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
"CHEMBL4754192","O=C(NCCCNc1c2c(nc3ccccc13)CCCC2)c1sc(-c2ccnc(NC(=O)C3CCC3)c2)nc1OCC1CC1",7.09
"CHEMBL4203444","O=C1N/C(=N\c2ccc(O)cc2)S/C1=C1\C(=O)Nc2ccc(Br)cc21",5.84
"CHEMBL4228654","CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1",6.58
"CHEMBL4764558","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccc(F)cc2)CC1",7.42
"CHEMBL2177142","COc1cc(C2=C(c3c[nH]c4ccncc34)C(=O)NC2=O)cc(OC)c1OC",7.3
"CHEMBL4287074","CC(C)(C)NC(=O)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.32
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.82
"CHEMBL4213020","Cc1cccc(OCCOc2cccc(/C=C3\SC(=S)NC3=O)c2)c1",5.58
"CHEMBL4741219","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCc1cn(CCNc2c3c(nc4cc(Cl)ccc24)CCCC3)nn1",7.33
"CHEMBL428690","CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1",5.93
"CHEMBL4216137","O=C1C(c2cccc3ccccc23)Oc2ccccc2N1Cc1ccc(F)cc1",5.27
"CHEMBL4855730","Nc1ncc(-c2ccc(NS(=O)(=O)C3CC3)cc2F)cc1-c1ccc2c(c1)CCNC2=O",4.04
"CHEMBL4750854","O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(C4CCCC4)n3)CO[C@H]12",4.92
"CHEMBL3895998","Nc1ncc(-c2ccccc2F)nc1C(=O)Nc1cnccc1N1CCC(N)CC1",10
"CHEMBL3828098","Cc1nc2ccccc2n1CC(=O)NNC(=O)Cc1cc2ccccc2[nH]1",6.87
"CHEMBL4792822","CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(Cl)cc5F)c4)no3)cc2)cc1",5.54
"CHEMBL4756997","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1",7.38
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",6.86
"CHEMBL4791089","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccc(Cl)cc2)CC1",7.35