"Molecule ChEMBL ID","Smiles","pIC50"
"CHEMBL50226","Nc1nccc(-c2cc3ccccc3[nH]2)n1",3.38
"CHEMBL66004","COc1cc(/C=N/Nc2ncnc3[nH]ncc23)ccc1O",5.5
"CHEMBL63803","COc1cc(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)ccc1O",7
"CHEMBL1824331","COc1ccc(CNC(=O)Nc2cc(-c3cccnc3F)ccn2)cc1",7.01
"CHEMBL1957087","O=C(NCc1ccncc1)c1ncoc1-c1ccc(C(F)(F)F)cc1",5.2
"CHEMBL1957085","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1",5.7
"CHEMBL1957093","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)c(F)c1",5.2
"CHEMBL1092754","Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)NCCO)cc3)ccnc21",8.23
"CHEMBL594755","Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2ccccc2)cc1-c1cnc2[nH]nc(C)c2n1",6.55
"CHEMBL1083528","CCCC(=O)Nc1n[nH]c2cc(-c3ccc4c(c3)COO4)ccc12",4.6
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.32
"CHEMBL570580","CCc1cc2c(c3cc(OC)c(OC)cc13)C(=O)NC2=O",7.04
"CHEMBL404175","O=C(O)CCc1ccc(Nc2ncc([N+](=O)[O-])c(NC34CC5CC(CC(C5)C3)C4)n2)cc1",6.98
"CHEMBL550950","CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)n2)s1",5.22
"CHEMBL254350","O=C(O)COc1ccc(Nc2ncc3nnn(C45CC6CC(CC(O)(C6)C4)C5)c3n2)cc1",6.77
"CHEMBL513040","Clc1ccccc1CSc1nnc(-c2ccc3c(c2)CCO3)o1",6.7
"CHEMBL131254","O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCOCCOCCn1cc2c2cccnc21",6.39
"CHEMBL584976","C[S+]([O-])c1ccc(-c2coc3ccc(-c4nnc(N)o4)cc23)cc1",7.89
"CHEMBL595061","CCOC(=O)c1sc(SC(C)=O)cc1O",4.6
"CHEMBL575021","Cc1ccc(-c2ccc3occ(-c4ccc([S@@+](C)[O-])cc4)c3c2)o1",6.85
"CHEMBL564815","Cn1cc(C2=C(c3n[nH]c4ncccc34)C(=O)NC2=O)c2ccccc21",4.91
"CHEMBL3093054","Cn1c(NCC(=O)c2cccc(F)c2)nc(-c2ccncc2)cc1=O",7.6
"CHEMBL3093049","Cn1c(NCCC2CCCCC2)nc(-c2ccncc2)cc1=O",7.41
"CHEMBL69710","[Cl-].[Li+]",5.18
"CHEMBL1834109","CC(C)Nc1c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F",5.92
"CHEMBL1834125","COc1c(NCCNc2cccc3ccccc23)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12",7.51
"CHEMBL489210","Cn1cc(C2=C(c3coc4cc(O)ccc34)C(=O)NC2=O)c2cc(F)ccc21",8.46
"CHEMBL3765061","O=C(/C=C(O)/C=C/c1ccc(OCc2ccccc2)cc1)/C=C/c1ccc(O)cc1",5.7
"CHEMBL3735079","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cnccc4OC)cc23)CC1",7.35
"CHEMBL3298823","O=C(CC1CNC(=O)c2cc(-c3cn[nH]c3)cn21)NCc1cccc(F)c1",6.41
"CHEMBL4568095","O=C(Nc1cc(-c2[nH]c(-c3ccccc3)nc2-c2ccc(F)cc2)ccn1)C1CC1",6.24
"CHEMBL3765050","O=C(/C=C(O)/C=C/c1ccc(OCc2cc(F)cc(F)c2)cc1)/C=C/c1ccc(OCc2cc(F)cc(F)c2)cc1",5.08
"CHEMBL336961","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1",7.75
"CHEMBL4078439","CCCCCCCCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.73
"CHEMBL4089702","Cn1c(N2CCNC(c3ccccc3Br)C2)nc(-c2ccncn2)cc1=O",8.37
"CHEMBL4076186","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl",9.14
"CHEMBL112564","CN(C)Cc1c(-c2n[nH]c(-c3ccncc3)n2)nnn1-c1nonc1N",5.16
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",6.7
"CHEMBL470168","COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1C#N",7.55
"CHEMBL142711","O=C(CCl)c1cc(Br)c(Br)s1",6
"CHEMBL1630455","COc1ccc(CCN2COc3c([C@@H](C)CCC=C(C)C)ccc(C)c3C2)cc1OC",5.9
"CHEMBL361708","NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1",8
"CHEMBL497564","c1cc(Nc2nccc(-c3cnn4ncccc34)n2)cc(-c2cocn2)c1",8.1
"CHEMBL611357","Cc1c(CC(=O)Cl)csc1C(=O)CCl",5.3
"CHEMBL596352","O=C(CBr)c1scc(Br)c1Br",6
"CHEMBL596006","O=C(CBr)c1sc(Br)cc1Br",6
"CHEMBL3110139","COc1ccccc1-n1ncc2c3c(c4cccn4c21)C(=O)NC3=O",6
"CHEMBL1081616","COc1cccc(C2=C(c3cn(C)c4cc(F)ccc34)C(=O)NC2=O)c1",7.51
"CHEMBL399139","O=C(NCCc1ccccc1)c1ccc(O)c2[nH]c(-c3ccccc3)nc12",6.24
"CHEMBL3735527","C/C=C/C(=O)NCCCN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",5.82
"CHEMBL3828352","Cc1nc2ccccc2n1Cc1nnc(NC2CCCCC2)s1",6.39
"CHEMBL3961252","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1ccccc1",6.61
"CHEMBL1682840","Cn1c(N2CCOCC2)cc(-c2ccncn2)cc1=O",6.63
"CHEMBL2203559","COc1cnc(COc2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O",5.95
"CHEMBL560187","O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCn2ccnc2)c2ccccc12",6.26
"CHEMBL143273","O=C(CCl)c1c(Br)sc(Cl)c1Cl",5.7
"CHEMBL2386108","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccnc21",7.75
"CHEMBL2163999","N[C@H]1CC[C@H](Nc2cc(Nc3ccc(F)c(Cl)c3)n3nccc3n2)CC1",4.64
"CHEMBL361948","CC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",6.96
"CHEMBL495039","COc1cc(NCCCN)c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1",7.46
"CHEMBL3734895","COc1ccc(-c2ccc3[nH]nc(C(=O)NCC4CCN(Cc5ccc(C(=O)O)o5)CC4)c3c2)cc1",6.52
"CHEMBL77947","COc1ccc(-c2[nH]c3nccnc3c2CC2CCCCC2)cc1",5.17
"CHEMBL422714","O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.24
"CHEMBL347419","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(O)c1",6.39
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",8.15
"CHEMBL3361128","O=C1/C(=C\c2ccc(O)c(O)c2)Oc2ccccc21",5.58
"CHEMBL2334796","O=C1CC(c2ccc(F)cc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]",4.09
"CHEMBL290211","O=C(O)Cc1ccc(CSc2nnc(-c3ccncc3)s2)cc1",4.96
"CHEMBL407958","O=C(Nc1n[nH]c2nc(-c3ccccc3)c(-c3ccccc3)cc12)C1CC1",6.38
"CHEMBL1352577","N#Cc1ccc(CSc2nnc(-c3ccncc3)o2)cc1",5
"CHEMBL402969","O=C(O)COc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3)n2)cc1",7.04
"CHEMBL2062585","CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2CCC(=O)O",5.22
"CHEMBL2386112","Cn1cc(C2=C(c3cnc4ccccn34)C(=O)NC2=O)c2cc3c(cc21)OCO3",8.28
"CHEMBL260135","Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12",6.6
"CHEMBL318522","O=C(Nc1n[nH]c2cc(-c3cccs3)ccc12)C1CC1",6.67
"CHEMBL259998","NC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",6.22
"CHEMBL160251","O=C1NC(=O)C(c2ccccc2)=C1Nc1ccc(Cl)c(C(=O)O)c1",6.84
"CHEMBL258483","O=C(Nc1n[nH]c2ncc(-c3ccccc3)cc12)C1CCCC1",8.3
"CHEMBL409738","CCN1CCN(CCCC(=O)Nc2n[nH]c3nnc(-c4ccccc4)cc23)CC1",8.15
"CHEMBL261661","CCCC(=O)Nc1n[nH]c2cnc(-c3ccccc3)nc12",5.57
"CHEMBL1834315","Nc1c(F)c(NCCNc2ccccn2)cc2c1c(=O)c(C(=O)O)cn2C1CC1",7.89
"CHEMBL1801632","CC(=O)C1=C(c2c[nH]c3ccccc23)C(=O)NC1=O",5.35
"CHEMBL74015","c1csc(-c2cc3[nH]ccnc-3n2)c1",5.92
"CHEMBL3673435","COc1cc(F)ccc1-c1ccnc(NC(=O)C2CCC(NC(C)=O)C2)c1",6.07
"CHEMBL1085927","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(OCc4ccccc4)cc3)ccc12",5.93
"CHEMBL523747","COc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1",4.6
"CHEMBL3960209","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]cn1",7.31
"CHEMBL349540","COc1ccccc1C1=C(Nc2ccc(SC)cc2)C(=O)NC1=O",6.96
"CHEMBL261129","CN1CCC(C(=O)Nc2n[nH]c3nc(-c4ccc(O)cc4)c(Br)cc23)CC1",9
"CHEMBL259271","CCN1CCN(CCCCC(=O)Nc2n[nH]c3nnc(-c4ccccc4)cc23)CC1",8.3
"CHEMBL287508","COc1ccc(-c2csc3c2-n2cccc2C3=O)cc1O",5.82
"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
"CHEMBL346829","COc1cccc(C2=C(Nc3cccc(Cl)c3)C(=O)NC2=O)c1",6.59
"CHEMBL350702","O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cccc(C(=O)O)c1",6.87
"CHEMBL1081261","Cn1cc(C2=C(N(C(=O)OC(C)(C)C)c3ccccc3)C(=O)NC2=O)c2ccccc21",5.51
"CHEMBL4285581","COc1ccc2nc3c(c(NCCNC(=O)c4sc(-c5ccnc(NC(=O)C6CC6)c5)nc4OC)c2c1)CCCC3",7.08
"CHEMBL364587","CC(C)(C)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1",7.3
"CHEMBL489422","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21",7.68
"CHEMBL2386088","O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CNCC3)=C1c1coc2ccccc12",8.43
"CHEMBL1809118","COCc1ccccc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12",5.4
"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
"CHEMBL44541","Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1",5.7
"CHEMBL2334795","O=C1CC(Cc2ccccc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]",4.64
"CHEMBL3093047","Cn1c(OCCc2ccccc2)nc(-c2ccncc2)cc1=O",6.7
"CHEMBL186290","Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1=O)cn3CCN(C(=O)N1CCCCC1)C2",8.28
"CHEMBL260417","O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)c(Br)cc12)C1CC1",9.1
"CHEMBL175956","O=C1NC(=O)C(c2cn(-c3cccnc3)c3ccccc23)=C1c1[nH]nc2ccccc12",6.7
"CHEMBL324268","COc1ccccc1C1=C(c2cn(CCCN)c3ncccc23)C(=O)NC1=O",7.43
"CHEMBL360304","CN(C)CCCn1nc(C2=C(c3cn(-c4cccc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21",6.05
"CHEMBL3099838","O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ncccc23)=C1c1cn(CCCN2CCOCC2)c2ccccc12",5.89
"CHEMBL1834118","Nc1c(F)c(NCCNc2cccc3ccccc23)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",7.33
"CHEMBL403309","O=C(NCCCN1CCN(c2ccccc2)CC1)c1nc(-c2cccnc2)no1",6.07
"CHEMBL347681","O=C1NC(=O)C(c2ccc([N+](=O)[O-])cc2)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.15
"CHEMBL4566059","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)CN3CCCC3=O)c2)[nH]1",6.9
"CHEMBL594523","Cc1nc(-c2ccoc2)c(-c2cnc3[nH]nc(C)c3n2)cc1OC[C@@H](N)Cc1c[nH]c2ccccc12",6.55
"CHEMBL3752684","NC1=NC(c2ccc(F)cc2)NC(=O)N1",4.83
"CHEMBL1630449","COC(=O)C(=O)c1c(C(=O)OC)nc2n[nH]c(=N)n2c1-c1ccc(O)c(OC)c1",5.61
"CHEMBL100309","O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2cc(Br)ccc2N1",5.7
"CHEMBL98360","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cc(Br)ccc2N1",6.1
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",6.64
"CHEMBL2386089","O=C1NC(=O)C(c2cn3c4c(cc(Br)cc24)CNCC3)=C1c1coc2ccccc12",7.94
"CHEMBL1801622","N#Cc1ccc(C(=O)CBr)cc1",5.82
"CHEMBL3736476","COC(=O)c1coc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)n1",6.44
"CHEMBL4457096","O=C(Nc1cc(-c2[nH]cnc2-c2ccc(F)cc2)ccn1)C1CC1",7.19
"CHEMBL2022419","Cl.c1ccc(-n2s/c(=N/Cc3cccnc3)nc2-c2cccc3ccccc23)cc1",6.05
"CHEMBL1630458","O=C1NC(=O)/C(=C/c2ccc(/C=C3/NC(=O)NC3=O)cc2)N1",5.55
"CHEMBL156801","CN(C1=C(c2cccc([N+](=O)[O-])c2)C(=O)NC1=O)c1ccccc1",5.85
"CHEMBL400240","CS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1",6.35
"CHEMBL249141","Cc1cc(NCc2cccnc2)n2ncc(Br)c2n1",5.45
"CHEMBL399287","CSc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12",5.75
"CHEMBL303630","COc1cccc(-n2ncc3c(N/N=C/c4ccc(N)cc4)ncnc32)c1",8.6
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.3
"CHEMBL1098939","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@@H](N)Cc3ccccc3)cc21",6.51
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",7.11
"CHEMBL333006","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2cc(Br)ccc2N1",6.7
"CHEMBL255284","Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c(C)c1",5.84
"CHEMBL121958","COC(=O)/C=C/c1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2",6.46
"CHEMBL596073","Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12",5.41
"CHEMBL1081293","COc1cccc(C2=C(c3cn(C)c4cccc(OC)c34)C(=O)NC2=O)c1",5.89
"CHEMBL4781618","CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc6ccccc6n5C)cc4)oc23)CC1",6.8
"CHEMBL3410090","CC(C)Oc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(N)=O",9.35
"CHEMBL2435286","Cn1cc(-c2nc(-c3c[nH]c4ncccc34)cs2)c2cc(F)ccc21",4.38
"CHEMBL461140","CN(C)CCOc1ccc(/C=C/c2cc(-c3cc4c(=O)[nH]cnc4[nH]3)ccn2)cc1",6.28
"CHEMBL4090743","Cc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl",7.62
"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
"CHEMBL4763674","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCOCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",7.13
"CHEMBL4082198","C[C@@H]1CN(Cc2ccccc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",8.08
"CHEMBL2391123","c1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1",6.63
"CHEMBL4091320","COCCn1cc(-c2ccncc2)c2ccncc21",4.53
"CHEMBL305477","COc1cccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)c1",7.6
"CHEMBL345801","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cccc(Cl)c1",7.16
"CHEMBL2203565","COc1cnc(COc2cc(F)c(F)cc2C)cc1-c1cc2c([nH]1)CCNC2=O",4.42
"CHEMBL2203555","COc1cnc(NCc2ccccc2)nc1-c1cc2c([nH]1)CCNC2=O",7.01
"CHEMBL178268","CC(C)COc1cc(Nc2ccc(S(C)(=O)=O)cc2)n2ncc(C(C)C)c2n1",4.92
"CHEMBL317964","Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",6.89
"CHEMBL37689","COC(=O)c1cccc(CSc2nnc(-c3ccncc3)o2)c1",5.96
"CHEMBL1081198","O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cccc(C(F)(F)F)c1",4.3
"CHEMBL2386273","COCCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c12",7.95
"CHEMBL1095366","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(O)cc3)cc12",7.1
"CHEMBL1087243","COc1ccc(OC)c(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c1",7.66
"CHEMBL496779","C=Cc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1",5.5
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL307941","Clc1ccc(C2(c3cc4[nH]ccnc-4n3)CC2)cc1",6
"CHEMBL270473","Cc1cc(-c2cc(-c3nc4ccc(CN5CCN(C)CC5)cc4[nH]3)c(=O)[nH]n2)cc(C)c1O",8.82
"CHEMBL2207939","O=C1CC(c2ccco2)Sc2ccccc2N1Cc1cccc(Cl)c1",4.57
"CHEMBL77095","CCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12",5.75
"CHEMBL4080891","Cn1c(N2CCNC(c3cccc(Cl)c3)C2)nc(-c2ccncc2)cc1=O",8.27
"CHEMBL1957083","COc1ccc(-c2ocnc2C(=O)NCc2ccccn2)cc1",5.7
"CHEMBL1957228","COc1ccc(-c2ocnc2C(=O)NCc2ccnnc2)cc1Cl",6.2
"CHEMBL432684","O=C1NC(=O)/C(=C/c2ccc(O)cc2)N1",4.86
"CHEMBL290184","O=C1NC(=O)/C(=C/c2ccc(Cl)cc2)N1",4.74
"CHEMBL325817","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccccc1C(F)(F)F",7.85
"CHEMBL366668","CN(C)CCCn1nc(C2=C(c3cn(-c4ccccc4)c4ccccc34)C(=O)NC2=O)c2ccccc21",6.57
"CHEMBL1957097","O=C(NCc1ccncc1)c1ncoc1-c1ccc(Oc2ccccc2)c(Cl)c1",6.1
"CHEMBL596072","Cc1n[nH]c2ncc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12",6.58
"CHEMBL40004","Clc1ccccc1CSc1nnc(-c2ccncc2)o1",4.92
"CHEMBL252669","C1=CC2C(c3ccnc(Nc4ccccc4)n3)=C(c3ccccc3)NN2C=C1",7.22
"CHEMBL26241","CCn1sc(=O)n(Cc2ccccc2)c1=O",5.15
"CHEMBL512208","O=c1sn(CCc2ccccc2)c(=O)n1Cc1ccc(F)cc1",5.73
"CHEMBL4091320","COCCn1cc(-c2ccncc2)c2ccncc21",5.52
"CHEMBL256306","O=C(O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3)n2)cc1",6.31
"CHEMBL3734776","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCCN4C[C@H](C)O[C@H](C)C4)CC3)c2c1",5.68
"CHEMBL4068148","C[C@@H]1CNCCN1c1nc(-c2ccncn2)cc(=O)n1C",7.89
"CHEMBL1940978","C[C@H]1COc2c(NCCCc3ccccc3)c(F)c(N)c3c(=O)c(C(N)=O)cn1c23",7.17
"CHEMBL50498","Nc1nccc(-c2c[nH]c3cccc(O)c23)n1",5.89
"CHEMBL1938959","Cc1ccccc1-n1cc(-c2ccccn2)nn1",6.31
"CHEMBL573933","Cc1ccc(-c2ccc3occ(-c4ccc(C(C)O)cc4)c3c2)o1",6.8
"CHEMBL116545","COc1ccc2c(c1)NC(=O)Cc1c-2[nH]c2ccc([N+](=O)[O-])cc12",7.16
"CHEMBL1940983","C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C(N)=O)cn1c23",6.75
"CHEMBL302490","COc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)n1",7.4
"CHEMBL325353","Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccncc2)c1CN1CCCCC1",7
"CHEMBL516640","COc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc32)cc1",8.64
"CHEMBL44545","Nc1nccc(-c2c[nH]c3cc(Br)cc(O)c23)n1",6.3
"CHEMBL4091061","CCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(C)c1=O",5.06
"CHEMBL1084693","N#Cc1ccc(-c2ccc3c(NC(=O)CCC(=O)O)n[nH]c3c2)cc1",4.69
"CHEMBL1096290","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CN3CCCC3)cc21",5.57
"CHEMBL1077213","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(CC)cc3)cc12",7.92
"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
"CHEMBL1809119","CCOc1ccc(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)cn1",6.9
"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
"CHEMBL3734924","COc1ncccc1-c1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)O)o4)CC3)c2c1",6.44
"CHEMBL3735529","CCOC(=O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)o1",6.48
"CHEMBL3699446","COc1cc(C2=C(c3cn(CCCO)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",8.7
"CHEMBL1824333","COc1ccc(CNC(=O)Nc2nc3ccc(C#N)cc3s2)cc1",6.96
"CHEMBL4535643","Nc1ncc(-c2ccncc2)cc1NC(=O)c1ccnc(NC(=O)C2CC2)c1",6.7
"CHEMBL24073","O=c1sn(-c2ccccc2)c(=S)n1-c1ccccc1",5.1
"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
"CHEMBL2024368","Br.CCOC(=O)C/N=c1\nc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)s1",6
"CHEMBL2071607","N#Cc1ccc2nc(Nc3ccc(Oc4ncccc4C(F)(F)F)cc3)[nH]c2c1",4.51
"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
"CHEMBL458636","CCOC(=O)Cn1sc(=O)n(-c2cccc(C(=O)OCC)c2)c1=O",6.33
"CHEMBL1738952","O=c1[nH]cc(Br)c2sc(-c3ccncc3)cc12",6.8
"CHEMBL489845","C=CCOc1ccc2c(C3=C(c4cn(C)c5ccc(Br)cc45)C(=O)NC3=O)coc2c1",7.32
"CHEMBL559040","CN(C)CCCn1cc(C2=C(n3ccc4ncccc43)C(=O)NC2=O)c2ccccc21",4.87
"CHEMBL564437","O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCN2CCOCC2)c2ccccc12",5.75
"CHEMBL131035","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCn1cc2c2ccccc21",6.87
"CHEMBL294592","Cc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",6.8
"CHEMBL485745","Fc1ccc(-c2nn3ccccc3c2-c2ccncc2)cc1",5.66
"CHEMBL183504","O=C(Nc1ncnc2oc(-c3ccc(F)cc3)cc12)C1CC1",6.24
"CHEMBL1099298","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@H](CCN)c3ccccc3)cc21",5.8
"CHEMBL3091545","Cn1c(NCC(=O)c2ccccc2)nc(-c2ccncc2)cc1=O",8.05
"CHEMBL329505","O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2ccccc2N1",7.52
"CHEMBL567824","C[S+]([O-])c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",4.89
"CHEMBL98501","Cc1cccc2c3c([nH]c12)-c1ccccc1NC(=O)C3",6.3
"CHEMBL160938","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(Cl)c1",6.35
"CHEMBL157258","O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.03
"CHEMBL3673985","COc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C(F)(F)F)c21",7.92
"CHEMBL251601","Brc1cnn2c(NCc3cccnc3)cc(C3CCCNC3)nc12",6.75
"CHEMBL362814","CN(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",8.8
"CHEMBL367150","CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Cl)cnn23)cc1",5.29
"CHEMBL1809122","O=c1[nH]cc(-c2cccc3cccnc23)c2sc(-c3ccncc3)cc12",5.1
"CHEMBL326705","Nc1nonc1-n1nnc(-c2n[nH]c(-c3ccncc3)n2)c1CN1CCCCC1",6.55
"CHEMBL1957099","COc1ncc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl",7.2
"CHEMBL77540","Cc1c(-c2ccc(OS(=O)(=O)N(C)C)cc2)[nH]c2nccnc12",6.3
"CHEMBL3828491","Cc1nc2ccccc2n1CC(=O)NNC(=O)Cc1ccc([N+](=O)[O-])cc1",6.69
"CHEMBL401918","Cn1c(=O)c2cnc(Nc3ccc(C(=O)O)cc3)nc2n1-c1ccccc1",6.02
"CHEMBL105712","O=C(CCl)c1ccccc1",4.3
"CHEMBL599428","Cn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C(=O)c4ccccc4)CC3)ncc1CC2",7.32
"CHEMBL4208658","O=C1C(c2ccc3ccccc3c2)Oc2cc3c(cc2N1Cc1ccccc1)OCO3",5.16
"CHEMBL251375","CC(O)c1cc(NCc2cccnc2)n2ncc(Br)c2n1",6.3
"CHEMBL249531","CCc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12",5.55
"CHEMBL28","O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12",5.72
"CHEMBL1957091","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl",7.9
"CHEMBL3110140","Cc1nn(-c2ccccc2)c2c1c1c(c3cccn32)C(=O)NC1=O",6.16
"CHEMBL3099842","O=C1NC(=O)C(c2n[nH]c3ncccc23)=C1c1c[nH]c2ccccc12",5.14
"CHEMBL564006","CS(=O)(=O)NCCc1ccc(NC(=O)c2ccc(O)c3[nH]c(-c4ccc(Cl)cc4Cl)nc23)cc1",7.1
"CHEMBL3735459","O=C(O)CN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(Cl)c4Cl)cc23)CC1",7.4
"CHEMBL4466208","Cc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)CCn3cnnn3)c2)[nH]1",7.14
"CHEMBL3093051","Cn1c(N(CCCCN)CCc2ccccc2)nc(-c2ccncc2)cc1=O",6.89
"CHEMBL1957959","O=C(NCCCn1cnc(Cl)c1Cl)c1ccc(O)c2[nH]c(-c3cccs3)nc12",8.1
"CHEMBL3398190","O=C1NC(=O)C(c2nnc3ccccn23)=C1c1c[nH]c2ccccc12",6.32
"CHEMBL399121","COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O",4.57
"CHEMBL178945","CN(C)CCCn1nc(C2=C(c3cn(-c4cccs4)c4ccccc34)C(=O)NC2=O)c2ccccc21",6.43
"CHEMBL182007","Cc1ccc(-c2cc3c(NC(=O)C4CCCC4)ncnc3o2)cc1",6.62
"CHEMBL362814","CN(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",7.92
"CHEMBL306865","COc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",8.2
"CHEMBL2391119","COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1",7.12
"CHEMBL4444424","Cc1nc(C2CCC2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",5.39
"CHEMBL1096634","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H](N)c3ccccc3)cc21",5.96
"CHEMBL407730","CCN1CCN(CCCC(=O)Nc2n[nH]c3nc(-c4cccc(O)c4)ccc23)CC1",7.68
"CHEMBL350435","O=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(O)c1",6.15
"CHEMBL101804","O=C(Nc1n[nH]c2nc(-c3ccco3)ccc12)C1CC1",6.85
"CHEMBL483842","CC1=C(O)/C(=C/[C@H](C)CC/C=C(/C)CCCc2coc(Cc3ccoc3)c2)OC1=O",5.63
"CHEMBL407981","CCN1CCN(CCCC(=O)Nc2n[nH]c3nc(-c4ccc(O)cc4)c(Br)cc23)CC1",8.4
"CHEMBL349810","COc1cccc(C2=C(Nc3ccc(Cl)c(C(=O)O)c3)C(=O)NC2=O)c1",7.07
"CHEMBL155931","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1cccc(O)c1",6.6
"CHEMBL1095039","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(C(C)(C)C)cc3)ccc12",5.42
"CHEMBL1630462","FC(F)(F)c1ccc(-c2nnc(Nc3ccccc3)o2)cc1",6.2
"CHEMBL1834122","COc1c(NCCCc2ccccc2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12",4.77
"CHEMBL523435","COc1cccc2c(C3=C(c4cn(C)c5cc(I)c(F)cc45)C(=O)NC3=O)coc12",6.61
"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
"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
"CHEMBL253533","COc1nn(-c2ccccc2)c2nc(Nc3ccc(C(=O)O)cc3)ncc12",6.12
"CHEMBL141190","O=C(CCl)c1csc(C(=O)CCl)c1",5.82
"CHEMBL324064","C=C(C)n1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",5.4
"CHEMBL76427","Cc1c(C2(c3ccc(Cl)cc3)CC2)[nH]c2nccnc12",4.75
"CHEMBL261660","O=C(Nc1n[nH]c2cc(-c3cccc(F)c3)ccc12)C1CC1",6.08
"CHEMBL80644","COc1cccc(-c2cc3[nH]ccnc-3n2)c1",5.5
"CHEMBL326531","O[C@]12C=C(c3[nH]ccc4c5ccccc5nc3-4)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@@H]21",5.08
"CHEMBL2064520","COC(=O)c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1",7.44
"CHEMBL2312646","CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1",4.52
"CHEMBL2048680","COc1ccc(-c2nc3c(C(=O)Nc4cnccc4C)ccnc3[nH]2)cc1",8.7
"CHEMBL65884","COc1cccc(-n2ncc3c(N/N=C/c4ccc(F)cc4)ncnc32)c1",8.1
"CHEMBL2391126","COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1",6.9
"CHEMBL4105195","CCOc1cc(/C=C2\Oc3ccc(OC)cc3C2=O)ccc1O",5.3
"CHEMBL3091541","COc1cc(F)ccc1[C@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCO1",9.33
"CHEMBL306347","Clc1ccc(-c2[nH]c3nccnc3c2CC2CCCCC2)cc1",5.1
"CHEMBL396327","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCc1ccc(c(N3CCCC3)n1)CCCn1cc2c2ccccc21",7.52
"CHEMBL550052","Cn1cc(C2=C(c3nn(CCCn4ccnc4)c4ncccc34)C(=O)NC2=O)c2ccccc21",5.31
"CHEMBL3735500","COC(=O)c1coc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)n1",6.68
"CHEMBL3652540","Cc1nc(C2CCCCC2)nc(Nc2n[nH]c3ncc(F)cc23)c1C",7.89
"CHEMBL63414","COc1cccc(-n2nc(C(C)C)c3c(N/N=C/c4ccncc4)ncnc32)c1",7.5
"CHEMBL3099835","CC(C)n1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",6.42
"CHEMBL2312652","CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1",4.52
"CHEMBL449317","COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O",4
"CHEMBL340935","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2cccnc21",7.77
"CHEMBL4447545","COc1ccc(CNC(=O)Nc2nc3ccc(C#N)cc3[nH]2)cc1",7.07
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",7.3
"CHEMBL3735215","O=C(O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(-c5cccc(F)c5F)cc34)CC2)o1",8
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",6.98
"CHEMBL102953","O=C(CBr)c1ccccc1",5.3
"CHEMBL1630442","COc1cc(/C=C2/NC(=O)NC2=O)cc(OC)c1OC",6.67
"CHEMBL1630445","O=C(O)CCN(CCC(=O)O)c1ccc(/C=C2\SC(=S)NC2=O)cc1",6.58
"CHEMBL1630490","O=[N+]([O-])c1ccc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1",6.15
"CHEMBL317150","CCc1cccc2c3c([nH]c12)-c1ccccc1NC(=O)C3",6.16
"CHEMBL3401122","CC[C@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C",7.52
"CHEMBL4095689","CCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Br)ccc2n(C)c1=O",5.2
"CHEMBL1669585","O=C1OCC(Cc2ccc(O)cc2)=C1c1ccc(O)cc1",6.11
"CHEMBL3670690","O=C(NCc1ccccc1)Nc1ccc2c(c1)OCO2",7.42
"CHEMBL398647","N#CCc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12",5.96
"CHEMBL2048671","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4cccs4)nc23)cc1",7.92
"CHEMBL4514599","COC(=O)Nc1ccc2c(c1)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)N2",6.46
"CHEMBL4161596","O=C(Nc1cc(-c2ccc(O)cc2)cc2[nH]ncc12)c1ccccn1",5.8
"CHEMBL4452736","COc1cc(CCC(=O)Nc2cc(-c3[nH]c(SCc4ccccc4)nc3-c3ccc(F)cc3)ccn2)cc(OC)c1OC",5.94
"CHEMBL582893","COC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",5.14
"CHEMBL412142","Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1",7.52
"CHEMBL1957227","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C(F)(F)F)c2)cc1Cl",5.3
"CHEMBL2048679","Cc1ccc(NC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4)nc23)cn1",8.1
"CHEMBL343821","O=C(CCl)c1cscc1Cl",4.6
"CHEMBL357136","O=C(CCl)c1scc(Br)c1Br",6.3
"CHEMBL219346","CCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O",5.24
"CHEMBL1210406","O=C(Nc1ncnc2[nH]c(-c3ccc4ccccc4c3)nc12)C1CC1",6.77
"CHEMBL4280203","O=C(NCc1ccccn1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.12
"CHEMBL1086733","Cn1cc(C2=C(Sc3ccccc3)C(=O)NC2=O)c2ccccc21",5.7
"CHEMBL2024360","Br.CCOC(=O)C/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1",5.16
"CHEMBL3093036","CCCCc1nc(-c2ccncc2)cc(=O)[nH]1",5.89
"CHEMBL2024371","Br.COc1ccc(-c2n/c(=N\CCO)sn2-c2ccccc2)cc1",5.92
"CHEMBL1630446","COc1cc(-c2cc(-c3cc(C)cc(Cl)c3O)nc3ncnc(N)c23)ccc1O",6.95
"CHEMBL2297166","Cc1ccc(-c2c[nH]c(C3COCCN3Cc3c[nH]c4ccccc34)n2)cc1",6.92
"CHEMBL4529679","NC(=O)c1nc(-c2cccc(OC(F)(F)F)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.45
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",6.42
"CHEMBL4442834","Nc1ncccc1NC(=O)c1ccnc(NC(=O)C2CC2)c1",6.2
"CHEMBL333894","CC(=O)Cc1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2",7.05
"CHEMBL1834316","COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12",6.8
"CHEMBL4559431","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccc2[nH]ccc2c1",6.33
"CHEMBL4164416","CC(C)OC1Cn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)CN1C=O",8.89
"CHEMBL569046","NS(=O)(=O)c1ccc(Nc2nccc(-c3ccc4ccccc4c3)n2)cc1",6.51
"CHEMBL111005","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccc(F)cc1Cl",8.22
"CHEMBL2048685","COc1ccncc1NC(=O)c1ccnc2[nH]c(-c3ccncc3)nc12",8.7
"CHEMBL1834112","Nc1c(F)c(NCCN2CCOCC2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",5.68
"CHEMBL3091538","COc1ccc([C@H]2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCO2)cc1",8.54
"CHEMBL3652544","Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc(C2CCCC2)n1",7.32
"CHEMBL3398192","Cc1cccc2c(C3=C(c4nnc5ccccn45)C(=O)NC3=O)cn(C)c12",6.98
"CHEMBL4174355","O=C1NC(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)S1",5.04
"CHEMBL1834330","Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CO2",7.92
"CHEMBL4071667","CN1CCN(c2nc(-c3ccncn3)cc(=O)n2C)CC1",6.2
"CHEMBL4100923","Cn1c(N2CCNC(c3ccc(Cl)c(Cl)c3)C2)nc(-c2ccncc2)cc1=O",8.37
"CHEMBL552406","COc1ccc2c(c1)c(C1=C(n3ccc4ncccc43)C(=O)NC1=O)cn2CCCN(C)C",4.65
"CHEMBL4062453","CN(C)CCn1cc(-c2ccn3c(-c4ccc(C(N)=O)c(OCc5cccc(F)c5)c4)cnc3c2)cn1",7.04
"CHEMBL347857","O=C1NC(=O)C(c2ccccc2)=C1Nc1cc(Cl)c(O)c(Cl)c1",6.83
"CHEMBL68450","COc1cccc(-n2nc(C)c3c(N/N=C/c4ccncc4)ncnc32)c1",8
"CHEMBL2207942","O=C1CC(c2cccs2)Sc2ccccc2N1",3.08
"CHEMBL3735246","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccccc4F)cc23)CC1",7.14
"CHEMBL4578996","Cc1csc(-c2cnc(N)c(NC(=O)c3ccnc(NC(=O)C4CC4)c3)c2)c1",6.66
"CHEMBL4449662","O=C(CNC(=O)c1ccc2[nH]cc(-c3ccncc3)c2c1)NCCc1c[nH]c2ccccc12",4.47
"CHEMBL3828114","Cc1nc2ccccc2n1Cc1nnc(Nc2ccccc2Br)s1",6.72
"CHEMBL574233","CSc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",5.92
"CHEMBL1086639","CCCC(=O)Nc1n[nH]c2cc(-c3cccc(O)c3)ccc12",7.03
"CHEMBL77264","COc1ccc(-c2[nH]c3nccnc3c2C)cc1",6.34
"CHEMBL2071610","N#Cc1ccc2nc(Nc3ccc(-c4cccnc4F)cc3)[nH]c2c1",4.62
"CHEMBL4174177","O=C(Nc1cc(-c2cccc(O)c2)cc2[nH]ncc12)c1ccccn1",5.8
"CHEMBL203569","NS(=O)(=O)c1ccc(Nc2cc(NC3CCCCC3)nc3ncnn23)cc1",6.01
"CHEMBL259270","O=C(Nc1n[nH]c2nc(-c3ccccc3)c(Br)cc12)C1CC1",7.12
"CHEMBL66791","CCNCc1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1",8.4
"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
"CHEMBL4210913","O=C1N/C(=N\c2ccccc2Cl)S/C1=C/C=C/c1ccccc1",5.22
"CHEMBL4176856","CCNC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1",6.55
"CHEMBL4472042","Cc1ccc(-c2cnc(N)c(NC(=O)c3ccnc(NC(=O)C4CC4)c3)c2)cc1",6.9
"CHEMBL4521500","CC(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCCc4ccccn4)cc23)cc1",8.86
"CHEMBL563685","Cn1cc(C2=C(c3nn(CCCCn4ccnc4)c4ncccc34)C(=O)NC2=O)c2ccccc21",6.02
"CHEMBL2064521","N#Cc1cccc(CSc2nnc(-c3ccncc3)o2)c1",5.5
"CHEMBL2314101","N#Cc1cccc(C(=O)c2sc3nc(N)c(C#N)c(-c4ccccc4Cl)c3c2N)c1",5.09
"CHEMBL2313850","N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1Br",5.4
"CHEMBL365248","COc1ccc2c(-c3ccnc(Nc4cccc(OC(F)(F)F)c4)n3)cnn2n1",7.3
"CHEMBL183038","O=C(Nc1ncnc2oc(-c3ccccc3)cc12)C1CCCC1",7.64
"CHEMBL66453","COc1cccc(-n2ncc3c(N/N=C/c4cccc(S(C)(=O)=O)c4)ncnc32)c1",8.4
"CHEMBL483841","CC1=C(O)/C(=C/[C@H](C)CCC/C(C)=C/CCc2coc(Cc3ccoc3)c2)OC1=O",6.1
"CHEMBL464381","CC1=C(O)[C@@H](C/C(C)=C/CCC(C)/C=C/C=C(\C)CCCc2ccoc2)OC1=O",5.72
"CHEMBL4461695","NC(=O)c1nc(-c2ccc(F)c(C(F)(F)F)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.1
"CHEMBL4575638","Cc1nc(C2CCCC2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",5.26
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.05
"CHEMBL3963605","Nc1ncc(-c2ccccc2)nc1C(=O)Nc1cnccc1N1CCC(N)CC1",9.7
"CHEMBL4066075","N#Cc1cccc2c(-c3ccnc(N)c3)c[nH]c12",4.86
"CHEMBL3735154","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccnc(C(=O)O)c4)CC3)c2c1",6.57
"CHEMBL4097781","CC1=C(O)[C@@H](C/C(C)=C/CC[C@H](C)/C=C/C=C(\C)CCCc2ccoc2)OC1=O",5.35
"CHEMBL1957229","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C)n2)cc1Cl",5.7
"CHEMBL3410102","O=C(Nc1cc(-c2ccc3ccccc3c2)ccn1)C1CC1",6.21
"CHEMBL4634634","C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C",4.55
"CHEMBL4636722","COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1OC",6.05
"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
"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
"CHEMBL489407","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)c(Cl)cc21",6.74
"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
"CHEMBL2203554","COc1cnc(CCc2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O",4.59
"CHEMBL4643895","CCc1ccc(-n2cc(CSc3nnc(Cn4c(C(F)(F)F)nc5ccccc54)o3)nn2)cc1",6.41
"CHEMBL4632910","COc1cc2c(CNC3CCN(S(C)(=O)=O)CC3)cc3c(c2cc1OC)C(=O)NC3=O",6.44
"CHEMBL4640300","COc1ccc(-c2cc(=O)c3c(OC)c([C@H]4O[C@H](C(=O)N[C@@H](C)C(F)(F)F)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3o2)cc1OC",6.23
"CHEMBL3736216","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCc4ccc(O)cc4)CC3)c2c1",6.46
"CHEMBL3735779","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4nc(C(=O)O)cs4)CC3)c2c1",6.77
"CHEMBL253272","C1=CC2C(c3ccnc(Nc4ccccc4)n3)=CNN2C=C1",6.82
"CHEMBL3661029","Fc1cnc2[nH]nc(Nc3cc(C(F)(F)F)cc(-c4ccccc4Cl)n3)c2c1",7.3
"CHEMBL4087456","Nc1nccc(-c2c[nH]c3cc(C(F)(F)F)ccc23)n1",4.82
"CHEMBL4752822","CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)Nc5cccc(C(F)(F)F)c5)CO[C@H]34)n2)cc1",5.25
"CHEMBL4751957","O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc5c(c4)OCO5)n3)CO[C@H]12",5.97
"CHEMBL4172295","O=CN1Cc2cccc3c(C4=C(c5cnc6ccccn56)C(=O)NC4=O)cn(c23)CC1N1CCCCC1",8.7
"CHEMBL4746403","CCCNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1",6.62
"CHEMBL1957096","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1N1CCOCC1",4.5
"CHEMBL1940989","C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(-c4nnn[nH]4)cn1c23",8.62
"CHEMBL4633727","O=C(NC1CCOCC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.66
"CHEMBL1077218","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccoc3)cc12",7.96
"CHEMBL4790790","COc1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)cc1",4.81
"CHEMBL362558","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2",8.89
"CHEMBL2103840","CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12",6.49
"CHEMBL4074837","CCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2[nH]c1=O",5.05
"CHEMBL157348","COc1cccc(C2=C(Nc3cc(Cl)c(O)c(Cl)c3)C(=O)NC2=O)c1",6.85
"CHEMBL405145","O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)ccc12)C1CC1",8.1
"CHEMBL247067","CN(C)c1cc2cc(n1)CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2",8.15
"CHEMBL261720","Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F",6.85
"CHEMBL181031","O=C1NC(=O)C(c2cnc3cccnn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2",9.15
"CHEMBL1080901","Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]",9.22
"CHEMBL4062791","COc1ccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)cc1OC",8.28
"CHEMBL4097321","CCCCCCCCCCCCNC(=O)C1Sc2ccccc2N(CC)C1=O",4.64
"CHEMBL369316","O=C1NC(=O)C(c2cnc3ncccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2",6.53
"CHEMBL1201279","[Zn]",4.82
"CHEMBL4087402","COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl",9.4
"CHEMBL4067532","Cn1c(N2CCNC(c3cccc(Cl)c3)C2)nc(-c2ccncn2)cc1=O",8.96
"CHEMBL4757545","O=C(Nc1ccccc1)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccs4)n3)CO[C@H]12",5.57
"CHEMBL4782211","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",6.98
"CHEMBL558317","O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCN2CCCCC2)c2ccccc12",4.91
"CHEMBL558512","O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCn2ccnc2)c2ccccc12",6.58
"CHEMBL3661033","Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc(-c2ccccc2)c1C",7.7
"CHEMBL4749204","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCCCCCCn1cc(COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1",7.08
"CHEMBL4100087","C/C(=C\C=C\[C@@H](C)CC/C=C(\C)CC1OC(=O)C(=O)C1=O)CCCc1ccoc1",5.12
"CHEMBL3736396","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccccc4C)cc23)CC1",6.24
"CHEMBL3735293","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCC(=O)O)CC3)c2c1",6.16
"CHEMBL3736122","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccc(OC)cc4)cc23)CC1",6.25
"CHEMBL3736035","COc1ccc(-c2ccc3[nH]nc(C(=O)NCC4CCN(Cc5ccc(C(=O)O)o5)CC4)c3c2)cn1",7.68
"CHEMBL4792749","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1cccc(C(F)(F)F)c1",5.58
"CHEMBL4753278","CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(F)c(C(F)(F)F)c5)c4)no3)cc2)cc1",5.41
"CHEMBL4777788","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c2)nc1OCC1CC1",7.2
"CHEMBL3125890","N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12",6.3
"CHEMBL4070897","CCCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.63
"CHEMBL3735347","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4noc(C(N)=O)n4)CC3)c2c1",6.51
"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
"CHEMBL4080416","Cl.Cn1c(N2CCNC(c3ccccc3F)C2)nc(-c2ccncn2)cc1=O",8.09
"CHEMBL4078436","COc1ccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)cc1.Cl",8.33
"CHEMBL3765195","O=C(/C=C/c1ccc(OCc2ccc(F)cc2F)cc1)CC(=O)/C=C/c1ccc(OCc2ccc(F)cc2F)cc1",5.04
"CHEMBL3699443","COc1cc(C2=C(c3cn(CCCOC(=O)C(N)CC(C)C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",6.87
"CHEMBL3763264","O=C(/C=C(O)/C=C/c1ccc(OCc2cccc(F)c2)cc1)/C=C/c1ccc(OCc2cccc(F)c2)cc1",4.77
"CHEMBL4213175","COc1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1",8.47
"CHEMBL4077010","Cn1cc(-c2ccncc2)c2ccncc21",5.32
"CHEMBL3093048","Cn1c(NCCc2ccccc2)nc(-c2ccncc2)cc1=O",7.16
"CHEMBL3890986","Nc1ncc(-c2ncccc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1CCC(N)CC1",5.26
"CHEMBL3966595","Nc1ncc(-c2nc(N3CCOCC3)cc3ccccc23)nc1C(=O)Nc1ncccc1N1CCC(N)CC1",5.47
"CHEMBL4087584","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2n(Cc2ccccc2)c1=O",5.22
"CHEMBL4172211","O=C(Nc1cc(-c2ccc(O)cc2)cc2[nH]ncc12)C1CC1",6.2
"CHEMBL4062211","CCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.29
"CHEMBL4444620","N=C1NC(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)S1",5.92
"CHEMBL4777926","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCc1cn(-c2c3c(nc4ccccc24)CCCC3)nn1",7.08
"CHEMBL4440139","O=C1Nc2ccccc2C12CC2c1ccccn1",5.91
"CHEMBL4641082","O=C(NCC1CCOCC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.85
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.19
"CHEMBL4761660","CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(C(F)(F)F)cc5)c4)no3)cc2)cc1",5.83
"CHEMBL4748792","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccccc2)CC1",7.8
"CHEMBL4868141","Nc1ncc(-c2ccc(NS(=O)(=O)C3CC3)cc2OC2CCCCC2)cc1-c1ccc2c(c1)CCNC2=O",4.05
"CHEMBL4877175","O=C(Nc1cncc(OCC2CCN(Cc3ccccc3)CC2)c1)c1ccnc2[nH]ccc12",6.08
"CHEMBL326688","CN(C)CCCn1cc(C2=C(c3cccc4ccccc34)C(=O)NC2=O)c2cccnc21",6.85
"CHEMBL4635900","O=C(NCC1CCCO1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.26
"CHEMBL4755345","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O",7.2
"CHEMBL2006765","CCCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1",5.03
"CHEMBL1802401","Nc1nccc(-c2c[nH]c3c([N+](=O)[O-])cccc23)n1",5
"CHEMBL4863960","O=C(Nc1cncc(OCC2CCN(Cc3ccccc3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1",7.64
"CHEMBL4787873","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1O",7.96
"CHEMBL4795876","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2cccc(F)c2)CC1",7.58
"CHEMBL4079572","Nc1nccc(-c2c[nH]c3cnccc23)n1",4.91
"CHEMBL4288568","CCOC(O)(Nc1ccc(C(=O)O)cc1)Nc1nc2c(s1)CC(N1C(=O)c3ccccc3C1=O)CC2",5.34
"CHEMBL4205360","O=C1C(c2cccc3ccccc23)Oc2cc(F)ccc2N1Cc1ccc(F)cc1",4.67
"CHEMBL4761851","CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3OCCCC(=O)O)cc2)ccn1",6.07
"CHEMBL261881","N#Cc1cc2c(NC(=O)C3CC3)n[nH]c2nc1-c1ccccc1",7.06
"CHEMBL347632","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(C(=O)O)c1",6.73
"CHEMBL4799574","CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(F)c(F)c5)c4)no3)cc2)cc1",5.88
"CHEMBL412142","Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1",8.15
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",7.27
"CHEMBL4761297","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O",7.31
"CHEMBL3736196","COc1ccc(CCN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)cc1",6.25
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.3
"CHEMBL4294290","O=C(NCc1ccc(Br)cc1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.6
"CHEMBL4294291","O=C(NC1CCCCC1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.5
"CHEMBL428690","CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1",6.31
"CHEMBL4216137","O=C1C(c2cccc3ccccc23)Oc2ccccc2N1Cc1ccc(F)cc1",5.27
"CHEMBL4203890","CC(=O)Oc1[nH]c2ccccc2c1-c1cccc2ccccc12",5
"CHEMBL4793155","COc1ccccc1-c1ccnc(N[C@H]2CO[C@@H]3[C@@H](NC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@H]23)n1",4.57
"CHEMBL4792401","CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)cc1",5.12
"CHEMBL4875903","CC(=O)Nc1cc(C(=O)Nc2cncc(OCC3CCN(Cc4ccc(F)cc4)CC3)c2)ccn1",5.46
"CHEMBL1231352","CN(C)c1nc2ccc1CCCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2",8.52
"CHEMBL4741669","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccc(F)c(F)c2)CC1",7.21
"CHEMBL3828350","Cc1nc2ccccc2n1Cc1nnc(Nc2ccc(Br)cc2)s1",6.76