"Molecule ChEMBL ID","Smiles","pIC50"
"CHEMBL444169","COc1ccc(-c2c[nH]c3c2-n2cccc2/C3=N/O)cc1O",5.26
"CHEMBL1824331","COc1ccc(CNC(=O)Nc2cc(-c3cccnc3F)ccn2)cc1",7.01
"CHEMBL1957230","COc1ccc(-c2ocnc2C(=O)NCCc2ccncc2)cc1Cl",7.7
"CHEMBL1957093","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)c(F)c1",5.2
"CHEMBL360878","CCCCCC(=O)Nc1ncnc2oc(-c3ccc(OC)cc3)cc12",6.36
"CHEMBL109834","CN(C)CCCn1cc(C2=C(c3ccccc3Cl)C(=O)NC2=O)c2cccnc21",7.82
"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
"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
"CHEMBL346066","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1cccc(Cl)c1",6.98
"CHEMBL1088618","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3Cl)ccc12",7.26
"CHEMBL513330","Clc1ccc(CNc2nccc(-c3cnn4ncccc34)n2)cc1",5
"CHEMBL470360","Fc1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1",7.27
"CHEMBL182419","O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CCCC1",8.3
"CHEMBL6291","Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21",8.52
"CHEMBL573257","Cc1ccc(-c2ccc3occ(-c4ccc(C(=O)O)cc4)c3c2)o1",7.3
"CHEMBL250145","Brc1cnn2c(NCc3cccnc3)cc(-c3ccco3)nc12",6.51
"CHEMBL24773","CCCCn1c(=O)sn(CC)c1=O",4.16
"CHEMBL143743","Cc1sc(C(=O)CCl)cc1C(=O)CCl",5.3
"CHEMBL272629","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cnccn1",8.3
"CHEMBL142327","Cc1ccsc1C(=O)CCl",4.12
"CHEMBL183742","COc1ccc(-c2cc3c(NC(=O)c4ccco4)ncnc3o2)cc1",5.62
"CHEMBL3093042","O=c1cc(-c2ccncc2)nc(CCCc2ccccc2)[nH]1",6.3
"CHEMBL1801626","N#Cc1cccc(C(=O)CBr)c1",6
"CHEMBL335357","O=C(CCl)c1cc(Br)cs1",5.52
"CHEMBL2071201","Cn1cc(Nc2ncc(Br)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1",7.47
"CHEMBL1834323","C[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",7.36
"CHEMBL25820","Cn1sc(=O)n(-c2ccc(F)cc2)c1=O",5.4
"CHEMBL2386274","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(CCOC(C)(C)C)c21",6.83
"CHEMBL3734985","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2c1",6.51
"CHEMBL3735347","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4noc(C(N)=O)n4)CC3)c2c1",6.31
"CHEMBL4073799","N=C1N[C@H]2c3c([nH]c(Br)c3Br)C(=O)C3CCC[C@@]32N1",5.52
"CHEMBL4089702","Cn1c(N2CCNC(c3ccccc3Br)C2)nc(-c2ccncn2)cc1=O",8.37
"CHEMBL4204026","O=C(COc1ccccc1)Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1",4.91
"CHEMBL513878","COc1ccc(CSc2nnc(C3=CC=C4NC=CN4C3)o2)cc1C(F)(F)F",8.19
"CHEMBL2206750","O=C1N=C(NCc2ccccc2)S/C1=C\c1ccc(O)cc1",7.57
"CHEMBL3950215","CCOc1cc(/C=C2\S/C(=N\Cc3ccccc3)NC2=O)ccc1O",7.29
"CHEMBL470168","COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1C#N",7.55
"CHEMBL440411","O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=C1/Nc2ccccc2/C1=N\O",7.1
"CHEMBL249947","Fc1ccccc1-c1cc(NCc2ccccc2)n2ncc(Br)c2n1",4.82
"CHEMBL3986013","O=C1Nc2ncccc2N[C@H]1Cc1c[nH]c2ccccc12",3.49
"CHEMBL445757","CC(C)Oc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1",4.6
"CHEMBL188938","O=[N+]([O-])c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1",8.3
"CHEMBL578861","COP(=O)(OC)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",6.55
"CHEMBL573480","COC(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",6.7
"CHEMBL398621","Clc1ccccc1-c1cc(NCOc2cccnc2)n2ncc(Br)c2n1",7.46
"CHEMBL1080933","COc1cccc(C2=C(c3c(C)n(C)c4ccccc34)C(=O)NC2=O)c1",6.66
"CHEMBL1082153","Cn1cc(C2=C(c3cccc(NCC(O)CO)c3)C(=O)NC2=O)c2cc(Cl)ccc21",9.4
"CHEMBL355496","O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12",6.76
"CHEMBL2386092","O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCCCC2)CC3)=C1c1coc2ccccc12",8.72
"CHEMBL368248","O=C1NC(=O)C(c2cn3c4c(cccc24)CNCC3)=C1c1coc2ccccc12",8.38
"CHEMBL3735772","CC#CC(=O)NCCCN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",6.28
"CHEMBL3735627","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccc(OC)nc4)cc23)CC1",7.28
"CHEMBL3735291","COC(=O)c1ccoc1CN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",6.09
"CHEMBL490639","Cn1cc(C2=C(c3coc4cc(OCC5CC5)ccc34)C(=O)NC2=O)c2cc(F)c(Cl)cc21",5.89
"CHEMBL3091542","COc1cccc(OC)c1[C@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCO1",9.64
"CHEMBL2022415","Br.OCC/N=c1\nc(-c2cccc3ccccc23)n(-c2ccccc2)s1",6.52
"CHEMBL2207941","CCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@@H]1C(=O)O",4.4
"CHEMBL2203559","COc1cnc(COc2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O",5.95
"CHEMBL3358803","CCCCCCCCCCCC(=O)NNC(=O)C1Sc2ccccc2N(Cc2ccccc2)C1=O",5
"CHEMBL3765711","O=C(/C=C/c1ccc(OCc2cc(F)cc(F)c2)cc1)CC(=O)/C=C/c1ccc(OCc2cc(F)cc(F)c2)cc1",5.01
"CHEMBL596583","Cc1occc1-c1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1",6.68
"CHEMBL26218","CCn1c(=O)sn(C)c1=O",5.3
"CHEMBL357136","O=C(CCl)c1scc(Br)c1Br",6.3
"CHEMBL3298402","CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(-c3ccncc3)cn21",5.34
"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
"CHEMBL284125","CCn1sc(=N)n(-c2ccccc2)c1=O",4.19
"CHEMBL3401120","CC(C)[C@@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C",7.85
"CHEMBL428596","O=C(O)c1ccc(Nc2ncc(C3C=NN=N3)c(Nc3ccccc3)n2)cc1",5.93
"CHEMBL4215567","CC(=O)Oc1[nH]c2ccccc2c1-c1ccc(C)cc1",4.3
"CHEMBL1834317","COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CCCC3)c12",5.82
"CHEMBL2177142","COc1cc(C2=C(c3c[nH]c4ccncc34)C(=O)NC2=O)cc(OC)c1OC",7.4
"CHEMBL323012","CCN(CC)Cc1c(C(=O)NCCc2ccncc2)nnn1-c1nonc1N",4.93
"CHEMBL2064628","CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)C(C)(C)C)n[nH]c2C1(C)C)c1ccccc1",6.64
"CHEMBL347647","O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1ccccc1",6.67
"CHEMBL408564","O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CC1",8.15
"CHEMBL409738","CCN1CCN(CCCC(=O)Nc2n[nH]c3nnc(-c4ccccc4)cc23)CC1",8.15
"CHEMBL261661","CCCC(=O)Nc1n[nH]c2cnc(-c3ccccc3)nc12",5.57
"CHEMBL261549","CCCC(=O)Nc1n[nH]c2cnc(-c3ccccc3)cc12",8.15
"CHEMBL1940904","Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CCO2",6.6
"CHEMBL1761791","Nc1nc(Nc2cccnc2)sc1C(=O)c1ccccc1F",7.35
"CHEMBL4877117","Cn1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOCC4)nc32)cn1",6.09
"CHEMBL4204627","O=C1NC(=S)S/C1=C\c1cccc(OCCOc2ccc([N+](=O)[O-])cc2)c1",5.59
"CHEMBL569998","Cc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1",6.7
"CHEMBL590109","NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21",5.89
"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
"CHEMBL406125","CN1CCC(C(=O)Nc2n[nH]c3nnc(-c4ccccc4)cc23)CC1",8.05
"CHEMBL516261","COCc1ccc2c(C3=C(c4cn(C)c5ccc(F)cc45)C(=O)NC3=O)coc2c1",7.62
"CHEMBL258081","Nc1ncnc2oc(-c3cccnc3)c(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)c12",7.52
"CHEMBL259141","NC1CCN(c2ncnc3[nH]ccc23)CC1",4.82
"CHEMBL418690","COc1cccc(-n2ncc3c(N/N=C/c4ccc(S(=O)(=O)NCCN(C)C)cc4)ncnc32)c1",8
"CHEMBL3647953","Cc1nc(C)n2nc(-c3ccccc3)nc(NCCNc3ccc(C#N)cn3)c12",6.51
"CHEMBL404507","Nc1ncnc2oc(-c3cccnc3)c(-c3ccc(NS(=O)(=O)c4cccs4)cc3)c12",7.64
"CHEMBL202695","CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1",4.7
"CHEMBL1834119","Nc1c(F)c(NCCc2ccncc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",7
"CHEMBL3437678","CN1C(=N)NC(=O)/C1=C\c1ccc(-c2ccc(F)cc2)o1",5.72
"CHEMBL1834326","CC1(C)COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",7.31
"CHEMBL1630484","COc1ccc(Nc2nnc(-c3ccc(C)cc3)o2)cc1",6.09
"CHEMBL1630488","COc1ccc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1",8.15
"CHEMBL233554","CN(C)CCNS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=N)NC3=O)o2)cc1",6.29
"CHEMBL186290","Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1=O)cn3CCN(C(=O)N1CCCCC1)C2",8.28
"CHEMBL78165","Cc1c(-c2ccc(Cl)cc2)[nH]c2nccnc12",5.77
"CHEMBL40021","Clc1cccc(CSc2nnc(-c3ccncc3)o2)c1",6.09
"CHEMBL119963","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2sccc2N1",7.46
"CHEMBL324268","COc1ccccc1C1=C(c2cn(CCCN)c3ncccc23)C(=O)NC1=O",7.43
"CHEMBL361007","O=C1NC(=O)C(c2cnc3cnccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2",7.96
"CHEMBL361348","CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(N[C@H]3CC[C@H](N)CC3)nc12",4.4
"CHEMBL260344","O=C(Nc1n[nH]c2nc(-c3ccccc3)ccc12)C1CC1",6.37
"CHEMBL4474903","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.73
"CHEMBL4566059","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)CN3CCCC3=O)c2)[nH]1",6.9
"CHEMBL302048","COc1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1",7.5
"CHEMBL98360","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cc(Br)ccc2N1",6.1
"CHEMBL595459","Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cc2c(C)n[nH]c2cn1",6.17
"CHEMBL2386110","COc1cc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c2cn1",7.18
"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
"CHEMBL4446355","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)[C@H]3C[C@@H](Cl)C3)c2)[nH]1",6.77
"CHEMBL4555253","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3ccoc3)c2)[nH]1",5.44
"CHEMBL4457096","O=C(Nc1cc(-c2[nH]cnc2-c2ccc(F)cc2)ccn1)C1CC1",7.19
"CHEMBL4536012","CCc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.31
"CHEMBL2022416","Br.Cc1n/c(=N\Cc2cccnc2)sn1-c1ccccc1",6.22
"CHEMBL1630483","COc1ccc(Nc2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc1",7.28
"CHEMBL143090","O=C(CCl)c1ccc(Cl)cc1",5.6
"CHEMBL260577","NC(c1ccc(Cl)cc1)C1CCN(c2ccnc3[nH]ccc23)CC1",6.23
"CHEMBL578803","COC(=O)c1cccc2c3c(c(CC(C)C)cc12)C(=O)NC3=O",6.31
"CHEMBL1940907","CC1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn(c23)C12CCC2",8
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",7.22
"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
"CHEMBL328164","CSC1=Nc2ccccc2-c2[nH]c3ccc(Br)cc3c2C1",5.92
"CHEMBL593375","Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2c1",6.33
"CHEMBL333006","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2cc(Br)ccc2N1",6.7
"CHEMBL1642655","CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1",6.08
"CHEMBL1089722","CCCC(=O)Nc1n[nH]c2cc(Cl)c(Br)cc12",7.26
"CHEMBL503469","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2ccc(O)cc21",7.82
"CHEMBL4077867","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1Cc1ccccc1.Cl",6.66
"CHEMBL1081972","Cn1cc(C2=C(c3cccc(C[C@H](O)CO)c3)C(=O)NC2=O)c2ccccc21",8.09
"CHEMBL4797405","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCOCCn1cc(COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1",7.1
"CHEMBL105348","O=C(CBr)c1ccc(C(F)(F)F)cc1",5.3
"CHEMBL4078643","C[C@@H]1CN(S(C)(=O)=O)CCN1c1nc(-c2ccncn2)cc(=O)n1C",7.34
"CHEMBL361833","N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)n3ncc(Br)c3n2)CC1",5.28
"CHEMBL2203553","COc1cnc(/C=C/c2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O",5.91
"CHEMBL178268","CC(C)COc1cc(Nc2ccc(S(C)(=O)=O)cc2)n2ncc(C(C)C)c2n1",4.92
"CHEMBL330398","COc1cccc2c1NC(=O)Cc1c-2[nH]c2ccc(Br)cc12",4.8
"CHEMBL317964","Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",6.89
"CHEMBL1081198","O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cccc(C(F)(F)F)c1",4.3
"CHEMBL4067737","C[C@@H]1CN(c2ncccn2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",7.62
"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
"CHEMBL1957943","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(Cc4ccccc4)nc23)cc1",5.8
"CHEMBL330398","COc1cccc2c1NC(=O)Cc1c-2[nH]c2ccc(Br)cc12",4.8
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",7.64
"CHEMBL419273","COc1ccc(-c2[nH]c3nccnc3c2C)cc1OC",5.7
"CHEMBL201511","COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",7.15
"CHEMBL458857","CCOC(=O)Cn1sc(=O)n(-c2ccc(C(=O)OCC)cc2)c1=O",6
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.82
"CHEMBL4101984","C[C@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1Cc1ccccc1",6.11
"CHEMBL67799","COc1cccc(-n2ncc3c(N/N=C/c4ccc(F)c(F)c4)ncnc32)c1",7.8
"CHEMBL4081419","CCCCCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.65
"CHEMBL362558","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2",8.96
"CHEMBL549953","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4Cl)nc23)cc1",8.7
"CHEMBL432684","O=C1NC(=O)/C(=C/c2ccc(O)cc2)N1",4.86
"CHEMBL568905","O=C1NC(=O)/C(=C/c2ccc(-c3ccsc3)cc2)N1",5.19
"CHEMBL3410095","O=C1NCc2cc(-c3ccnc(NC(=O)C4CC4)c3)ccc21",7.96
"CHEMBL181031","O=C1NC(=O)C(c2cnc3cccnn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2",9.52
"CHEMBL26241","CCn1sc(=O)n(Cc2ccccc2)c1=O",5.15
"CHEMBL4436862","O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1",6.17
"CHEMBL4068148","C[C@@H]1CNCCN1c1nc(-c2ccncn2)cc(=O)n1C",7.89
"CHEMBL612054","Oc1cccc2c1[nH]c1c(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(CC6/C=C\CCCCN6[C@@H]43)C5)nccc12",5.32
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.28
"CHEMBL4790926","CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc6ccccc6[nH]5)cc4)oc23)CC1",6.93
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.7
"CHEMBL1834323","C[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",7.36
"CHEMBL1801612","O=C(CN1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1",4
"CHEMBL325353","Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccncc2)c1CN1CCCCC1",7
"CHEMBL77002","COc1cc(OC)cc(-c2cc3[nH]ccnc-3n2)c1",4.22
"CHEMBL44545","Nc1nccc(-c2c[nH]c3cc(Br)cc(O)c23)n1",6.3
"CHEMBL4085289","COc1ccc2c(c1)/C(=C1\Nc3ccccc3\C1=N/OCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2",7
"CHEMBL156563","CSc1ccc(NC2=C(c3ccccc3Cl)C(=O)NC2=O)cc1",6.79
"CHEMBL434484","CSc1ccc(NC2=C(c3ccccc3)C(=O)NC2=O)cc1",6.39
"CHEMBL3735382","COc1ccc2[nH]nc(C(=O)NCC3CCN(C)CC3)c2c1",5.92
"CHEMBL3735506","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(F)c4F)cc23)CC1",6.62
"CHEMBL1081973","Cn1cc(C2=C(c3cccc(CC(O)CO)c3)C(=O)NC2=O)c2cc(F)ccc21",8.74
"CHEMBL1084693","N#Cc1ccc(-c2ccc3c(NC(=O)CCC(=O)O)n[nH]c3c2)cc1",4.69
"CHEMBL489410","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(O)c21",7.26
"CHEMBL2037482","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O",5.52
"CHEMBL1097694","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(C)cc3)cc12",7.85
"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
"CHEMBL3735967","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccnc4)cc23)CC1",7.51
"CHEMBL1092134","O=C(Nc1ccccc1)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12",6.57
"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
"CHEMBL4535643","Nc1ncc(-c2ccncc2)cc1NC(=O)c1ccnc(NC(=O)C2CC2)c1",6.7
"CHEMBL24073","O=c1sn(-c2ccccc2)c(=S)n1-c1ccccc1",5.1
"CHEMBL182419","O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CCCC1",8.3
"CHEMBL1095041","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(N)cc3)cc12",8.1
"CHEMBL116832","O=C1Cc2c([nH]c3ccccc23)-c2cc(I)ccc2N1",6.6
"CHEMBL1682851","COc1ccccc1[C@H]1CN(c2cc(-c3ccncn3)cc(=O)n2C)CCO1",8.21
"CHEMBL63915","COc1cccc(-n2ncc3c(N/N=C/c4ccc(CN(C)C)cc4)ncnc32)c1",8.3
"CHEMBL2024367","Br.O=[N+]([O-])c1ccc(-n2s/c(=N/Cc3cccnc3)nc2-c2ccccc2)cc1",6
"CHEMBL223147","CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1c(C)n[nH]c1-4",5.11
"CHEMBL106072","O=C(CBr)c1ccc([N+](=O)[O-])cc1",5.7
"CHEMBL576540","Cc1nnc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)[nH]1",7.09
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",6.66
"CHEMBL458636","CCOC(=O)Cn1sc(=O)n(-c2cccc(C(=O)OCC)c2)c1=O",6.33
"CHEMBL484685","Cn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc(C#CC3CC3)ccc21",7.79
"CHEMBL4641672","O=C(Nc1cc(-c2cn(C3CCOCC3)c3cnccc23)ccn1)N1CCOCC1",4.33
"CHEMBL1091081","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc([N+](=O)[O-])cc3)cc12",7.75
"CHEMBL1084134","O=C(O)CCC(=O)Nc1n[nH]c2cc(Cl)ccc12",5.93
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",6.7
"CHEMBL1276317","O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCC(O)CO",6.96
"CHEMBL4169204","CN(C)C1Cn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)CN1C=O",8.8
"CHEMBL403238","CC(=O)Nc1ccc(-c2c(-c3cccnc3)oc3ncnc(N)c23)cc1",5.79
"CHEMBL256366","O=[N+]([O-])c1cnc(Nc2ccccc2)nc1Nc1ccccc1",5.55
"CHEMBL359135","O=C(CCl)c1cccs1",4.3
"CHEMBL402541","O=C(O)COc1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1",7.89
"CHEMBL183504","O=C(Nc1ncnc2oc(-c3ccc(F)cc3)cc12)C1CC1",6.24
"CHEMBL494089","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21",6.86
"CHEMBL593629","O=C(CBr)c1ccc(Br)s1",6
"CHEMBL77584","Oc1ccccc1-c1cc2[nH]ccnc-2n1",5.19
"CHEMBL98501","Cc1cccc2c3c([nH]c12)-c1ccccc1NC(=O)C3",6.3
"CHEMBL157258","O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.03
"CHEMBL260680","CN1CCC(CC(=O)Nc2n[nH]c3nc(-c4cccs4)c(Br)cc23)CC1",7.75
"CHEMBL406644","O=C(Nc1n[nH]c2nc(-c3nccs3)c(Br)cc12)C1CCCC1",7.8
"CHEMBL160968","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1ccccc1",6.29
"CHEMBL181959","COc1ccc(-c2cc3c(NC(=O)C4CCCC4)ncnc3o2)cc1",7.52
"CHEMBL540245","O=C(NCc1ccc(Cl)cc1)c1cc(-c2ccc(O)c(F)c2)n[nH]c1=O",7.41
"CHEMBL557354","O=C(NCc1ccc(F)cc1F)c1cc(-c2ccncc2)n[nH]c1=O",7.19
"CHEMBL248219","CNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12",6.61
"CHEMBL3891166","COc1ccnc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)c1F",5.68
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",7.11
"CHEMBL1809112","COc1ncc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3ccncc3)cc12",5
"CHEMBL1630478","O=[N+]([O-])c1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1",6.09
"CHEMBL404242","COC(=O)COc1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1",6.32
"CHEMBL251375","CC(O)c1cc(NCc2cccnc2)n2ncc(Br)c2n1",6.3
"CHEMBL501724","Cc1cc(-c2cc(-c3ccccc3)[nH]c(=O)n2)ccc1O",7.76
"CHEMBL1081260","Cn1cc(C2=C(Oc3ccccc3)C(=O)NC2=O)c2ccccc21",5.55
"CHEMBL28","O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12",5.72
"CHEMBL4174941","CN(C)c1ccccc1/C=C1\SC(=O)NC1=O",5.04
"CHEMBL1957085","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1",7.1
"CHEMBL1957953","O=C(O)COc1cccc(CCCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(Cl)cc4)nc23)c1",7.51
"CHEMBL1957954","O=C(NCCCn1ccnc1)c1ccc(O)c2[nH]c(-c3ccc(Cl)cc3Cl)nc12",7.82
"CHEMBL2386275","COCCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(CCOC)c12",6.94
"CHEMBL2022412","Br.c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2cccc3ccccc23)cc1",5.7
"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",7.05
"CHEMBL522760","COc1cccc2c(C3=C(c4cn(C)c5cc(Cl)c(F)cc45)C(=O)NC3=O)coc12",6.58
"CHEMBL3091530","Cn1c(N2CCO[C@H](c3ccc(F)cc3)C2)nc(-c2ccncc2)cc1=O",7.11
"CHEMBL4282621","CCCCNC(=O)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.66
"CHEMBL4466208","Cc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)CCn3cnnn3)c2)[nH]1",7.14
"CHEMBL3099833","Cn1cc(C2=C(c3nn(CCCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",6.34
"CHEMBL1957959","O=C(NCCCn1cnc(Cl)c1Cl)c1ccc(O)c2[nH]c(-c3cccs3)nc12",8.1
"CHEMBL368895","CN(C)CCCn1nc(C2=C(c3cn(-c4ccc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21",5.72
"CHEMBL513354","CCN(CC)Cc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1",7.1
"CHEMBL3093045","CCCn1c(CCCc2ccccc2)nc(-c2ccncc2)cc1=O",5.01
"CHEMBL2391130","N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1",6.65
"CHEMBL182007","Cc1ccc(-c2cc3c(NC(=O)C4CCCC4)ncnc3o2)cc1",6.62
"CHEMBL336179","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCOCCn1cc2c2ccccc21",7.58
"CHEMBL270045","O=C1NC(=S)S/C1=C\c1ccc(O)c([N+](=O)[O-])c1",5.4
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",8.68
"CHEMBL143743","Cc1sc(C(=O)CCl)cc1C(=O)CCl",5.3
"CHEMBL4456432","NC(=O)c1ncc(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.33
"CHEMBL156987","O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(Cl)c(C(=O)O)c1",7.12
"CHEMBL1086782","CCCC(=O)Nc1n[nH]c2cc(-c3ccncc3)ccc12",6.18
"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
"CHEMBL407981","CCN1CCN(CCCC(=O)Nc2n[nH]c3nc(-c4ccc(O)cc4)c(Br)cc23)CC1",8.4
"CHEMBL351334","CN(C1=C(c2ccccc2)C(=O)NC1=O)c1ccccc1",5.58
"CHEMBL345348","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(O)c(Cl)c1",7.23
"CHEMBL1093745","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccccc3)cc12",7.26
"CHEMBL4592870","COc1cccc(CCC(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1",6.33
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.3
"CHEMBL523435","COc1cccc2c(C3=C(c4cn(C)c5cc(I)c(F)cc45)C(=O)NC3=O)coc12",6.61
"CHEMBL3901767","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)N[C@@H](CO)Cc1ccccc1",6.12
"CHEMBL4286404","O=C(NCc1ccc(Cl)cc1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.48
"CHEMBL4564217","CC(=O)Nc1cc(-c2[nH]c(C(N)=O)nc2-c2ccc(F)cc2)ccn1",7.33
"CHEMBL1938963","Cc1ccccc1-n1nncc1-c1ccncc1",5.2
"CHEMBL2048666","O=C(NCCc1cccc(O)c1)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12",7.85
"CHEMBL255735","O=C(O)/C=C\c1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1",8.15
"CHEMBL142764","O=C(CCl)c1ccc(Br)s1",5
"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
"CHEMBL317657","O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CCN(Cc2ccccc2)C1",7.85
"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
"CHEMBL2024369","Br.COc1ccc(-n2s/c(=N/CCO)nc2-c2ccccc2)cc1",5.34
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.14
"CHEMBL24693","CCn1c(=O)sn(C2CCCCC2)c1=O",5
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL1834329","Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CO2",7.24
"CHEMBL4293305","O=C(O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCNc1c2c(nc3ccccc13)CCCC2",6.57
"CHEMBL1809117","N#Cc1cscc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12",6.5
"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
"CHEMBL2048662","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccsc4)nc23)cc1",8.52
"CHEMBL4645145","O=C(NC1CCS(=O)(=O)CC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.41
"CHEMBL3410108","Cn1nc(C(N)=O)cc1-c1ccnc(NC(=O)C2CC2)c1",7.62
"CHEMBL3091536","Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncn2)cc1=O",7.92
"CHEMBL396327","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCc1ccc(c(N3CCCC3)n1)CCCn1cc2c2ccccc21",7.52
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",6.7
"CHEMBL3736462","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(OCc5ccccc5)cc4)CC3)c2c1",6.46
"CHEMBL6246","O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23",5.12
"CHEMBL3410112","NC(=O)c1ccc(-c2ccnc(NC(=O)C3CC3)c2)nn1",6.85
"CHEMBL3398201","CCCCn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccccc21",7.16
"CHEMBL63414","COc1cccc(-n2nc(C(C)C)c3c(N/N=C/c4ccncc4)ncnc32)c1",7.5
"CHEMBL151","O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12",5.82
"CHEMBL3827895","Cc1nc2ccccc2n1CC(=O)NNC(=O)Cc1cccc2ccccc12",6.8
"CHEMBL3401130","Cn1c(N2CCO[C@H]3CCC[C@@H]32)nc(-c2ccncc2F)cc1=O",7.46
"CHEMBL3091532","Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncc2Cl)cc1=O",6.37
"CHEMBL4447545","COc1ccc(CNC(=O)Nc2nc3ccc(C#N)cc3[nH]2)cc1",7.07
"CHEMBL2207938","O=C1CC(c2ccco2)Sc2ccccc2N1Cc1ccccc1",4.11
"CHEMBL1630451","COc1ccc(-c2cc(-c3ccc(F)cc3)[nH]c(=O)c2O)cc1",6.49
"CHEMBL317150","CCc1cccc2c3c([nH]c12)-c1ccccc1NC(=O)C3",6.16
"CHEMBL37811","Fc1cccc(CSc2nnc(-c3ccncc3)o2)c1",5.85
"CHEMBL1940976","C[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C#N)cn1c23",9.24
"CHEMBL3670690","O=C(NCc1ccccc1)Nc1ccc2c(c1)OCO2",7.42
"CHEMBL3099840","O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ncccc23)=C1c1c[nH]c2ccccc12",6.08
"CHEMBL4580131","Nc1nccc(-c2ccccc2)c1/N=C/c1ccnc(NC(=O)C2CC2)c1",6.2
"CHEMBL4077172","O=C1Cc2cc(Br)ccc2/C1=c1/[nH]c2ccccc2/c1=C\O",8.3
"CHEMBL3099834","C=Cn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",5.05
"CHEMBL576165","Cc1ccc(-c2ccc3occ(-c4ccc(C(N)=O)cc4)c3c2)o1",7.16
"CHEMBL3091535","Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccnc(Cl)c2)cc1=O",6.04
"CHEMBL3661030","Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc(-c2ccccc2Cl)c1C",6.7
"CHEMBL343821","O=C(CCl)c1cscc1Cl",4.6
"CHEMBL186101","Cc1cc(C)cc(Nc2nccc(-c3cnn4ncccc34)n2)c1",9
"CHEMBL3884319","CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21",5.53
"CHEMBL3736086","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4nc(C(=O)O)co4)CC3)c2c1",7.16
"CHEMBL1086733","Cn1cc(C2=C(Sc3ccccc3)C(=O)NC2=O)c2ccccc21",5.7
"CHEMBL1682842","COc1ccccc1CCNc1cc(-c2ccncn2)cc(=O)n1C",6.1
"CHEMBL2024360","Br.CCOC(=O)C/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1",5.16
"CHEMBL1834327","CC1(C)Cn2cc(C(=O)O)c(=O)c3c(N)c(F)c(NCCNc4ccccn4)c(c32)O1",6.36
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",6.42
"CHEMBL545053","Cl.NCCCCOc1ccc2c(c1)NC(=O)Cc1c-2[nH]c2ccc(Br)cc12",7.52
"CHEMBL1834316","COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12",6.8
"CHEMBL3951486","O=C(CCc1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",5.99
"CHEMBL4582385","Cc1ncc(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",5.77
"CHEMBL4474903","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.37
"CHEMBL4064819","CCCCCCCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.75
"CHEMBL87706","O=C1NC(=O)/C(=C/c2ccc(O)cc2)S1",5.05
"CHEMBL569046","NS(=O)(=O)c1ccc(Nc2nccc(-c3ccc4ccccc4c3)n2)cc1",6.51
"CHEMBL4474810","Cc1csc(-c2cnc(N)c(/N=C/c3ccnc(NC(=O)C4CC4)c3)c2)c1",6.5
"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
"CHEMBL1957229","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C)n2)cc1Cl",7.4
"CHEMBL3652544","Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc(C2CCCC2)n1",7.32
"CHEMBL3398202","CC(C)n1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccccc21",7.89
"CHEMBL3398192","Cc1cccc2c(C3=C(c4nnc5ccccn45)C(=O)NC3=O)cn(C)c12",6.98
"CHEMBL4071667","CN1CCN(c2nc(-c3ccncn3)cc(=O)n2C)CC1",6.2
"CHEMBL4074586","C[C@@H]1CN(c2cccc(C#N)c2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",8.66
"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
"CHEMBL1270230","NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1",5.86
"CHEMBL3410104","COc1cc(-c2ccnc(NC(=O)C3CC3)c2)cnc1C(N)=O",8.15
"CHEMBL431634","COc1cc2c(cc1OC)-c1[nH]c3ccccc3c1CC(=O)N2",6.05
"CHEMBL2207942","O=C1CC(c2cccs2)Sc2ccccc2N1",3.08
"CHEMBL183171","O=C(Nc1ncnc2oc(-c3ccc(Cl)cc3)cc12)C1CCCC1",6.26
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.25
"CHEMBL1241659","O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCCc1ccc(s1)CCCn1cc2c2cccnc21",7.44
"CHEMBL4539700","Nc1nccc(-c2ccc(F)cc2)c1/N=C/c1ccnc(NC(=O)C2CC2)c1",5.92
"CHEMBL4578996","Cc1csc(-c2cnc(N)c(NC(=O)c3ccnc(NC(=O)C4CC4)c3)c2)c1",6.66
"CHEMBL451532","C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O",4
"CHEMBL4208450","O=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc4ccccc4c3)c3ccccc3C2=O)cc1",5.22
"CHEMBL106072","O=C(CBr)c1ccc([N+](=O)[O-])cc1",5.7
"CHEMBL142826","O=C(CBr)c1ccc(Br)cc1",6.3
"CHEMBL1801629","O=C(c1ccccn1)C(Br)Br",5.6
"CHEMBL4174177","O=C(Nc1cc(-c2cccc(O)c2)cc2[nH]ncc12)c1ccccn1",5.8
"CHEMBL526110","O=[N+]([O-])c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1",8.7
"CHEMBL130774","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCOCCOCCn1cc2c2ccccc21",7.29
"CHEMBL253740","O=C(O)c1ccc(Nc2ncc3c(Cl)nn(-c4ccccc4)c3n2)cc1",6.75
"CHEMBL66791","CCNCc1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1",8.4
"CHEMBL260416","O=C(Nc1n[nH]c2nc(-c3ccc(O)c(Br)c3)ccc12)C1CC1",8.3
"CHEMBL2024374","Br.COc1ccc(-c2n/c(=N\c3ccccc3)sn2-c2ccccc2)cc1",5.96
"CHEMBL4165288","O=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1ccccn1",5.5
"CHEMBL232380","COc1cc(/C=C2\SC(=O)NC2=O)ccc1O",5.22
"CHEMBL394683","O=C1Nc2ccccc2/C1=N/NC(=O)c1ccccc1O",4.74
"CHEMBL4212059","Nc1n[nH]c(Nc2ccccc2)c1-c1nc2ccccc2s1",5.22
"CHEMBL4472042","Cc1ccc(-c2cnc(N)c(NC(=O)c3ccnc(NC(=O)C4CC4)c3)c2)cc1",6.9
"CHEMBL178785","CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Br)cnn23)cc1",5.47
"CHEMBL563685","Cn1cc(C2=C(c3nn(CCCCn4ccnc4)c4ncccc34)C(=O)NC2=O)c2ccccc21",6.02
"CHEMBL4537545","N=C1NC(=O)/C(=C\c2ccc(-c3ccccc3Cl)o2)S1",6.25
"CHEMBL2420911","c1nc(N2CCC3(CCCNC3)CC2)c2nc[nH]c2n1",4.26
"CHEMBL4633141","O=C(NC1CCOC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",6.89
"CHEMBL99037","O=C1Cc2c([nH]c3ccc(F)cc23)-c2ccccc2N1",7.1
"CHEMBL4163479","O=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)C1CC1",5.1
"CHEMBL1957958","CCN1CCN(C(=O)c2ccc(CCNC(=O)c3ccc(O)c4[nH]c(-c5cccs5)nc34)cc2)CC1",7.34
"CHEMBL4755445","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2c(F)cccc2F)CC1",8.3
"CHEMBL4279766","O=C(NCc1cccc(Cl)c1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.46
"CHEMBL1957100","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)nc1Cl",6.4
"CHEMBL2048673","O=C(NCCc1cccnc1Cl)c1ccnc2[nH]c(-c3ccoc3)nc12",8.05
"CHEMBL3735837","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(O)cc4)CC3)c2c1",6.4
"CHEMBL302969","COc1cccc(-n2ncc3c(N/N=C(\C)c4ccncc4)ncnc32)c1",7.2
"CHEMBL3828407","Cc1nc2ccccc2n1Cc1nnc(Nc2ccccc2)s1",6.8
"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
"CHEMBL4633136","O=C(NC1CCS(=O)(=O)C1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.85
"CHEMBL3410102","O=C(Nc1cc(-c2ccc3ccccc3c2)ccn1)C1CC1",6.21
"CHEMBL4449746","O=C(/C=C/c1cnc2[nH]cc(-c3ccncc3)c2c1)NCc1ccncc1",8.56
"CHEMBL2048665","O=C(Nc1cccnc1)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12",8.1
"CHEMBL3763944","COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)ccc1O",6.05
"CHEMBL4634634","C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C",4.55
"CHEMBL4645499","CN1C(=O)CC(c2ccccc2)N=C1SCc1cn(-c2ccc(C(C)(C)C)cc2)nn1",5.87
"CHEMBL4647220","C=CC(=O)Nc1cccc(C2=C(c3cn(C)c4cc(OC)ccc34)C(=O)NC2=O)c1",6.16
"CHEMBL4632385","Cc1ccc2[nH]nc(C(=O)NCC3CCN(C(=O)Nc4ccccc4)CC3)c2c1",6.19
"CHEMBL4286639","CCOC(=O)c1cccc(NC(=O)Nc2nc3c(s2)CC(N2C(=O)c4ccccc4C2=O)CC3)c1",5.28
"CHEMBL24773","CCCCn1c(=O)sn(CC)c1=O",4.16
"CHEMBL4796437","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccccc2)CC1",7.72
"CHEMBL2024359","Br.c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2ccccc2)cc1",5.89
"CHEMBL1089723","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccco3)cc12",7.85
"CHEMBL301138","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2ccccc21",7.46
"CHEMBL312065","COc1cc(-c2cc3[nH]ccnc-3n2)cc(OC)c1OC",4.07
"CHEMBL181339","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)C1CCOCC1)CC2",8.11
"CHEMBL4643895","CCc1ccc(-n2cc(CSc3nnc(Cn4c(C(F)(F)F)nc5ccccc54)o3)nn2)cc1",6.41
"CHEMBL4640465","Nc1cc(-c2cn(-c3ccccc3)c3cnccc23)ccn1",5.71
"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
"CHEMBL4214720","O=C1c2cccn2-c2ccccc2SC1c1cccc2ccccc12",4.8
"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
"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
"CHEMBL1081617","COc1cccc(C2=C(c3cn(C)c4ccc(Cl)cc34)C(=O)NC2=O)c1",8.19
"CHEMBL4064706","CCCCCCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.93
"CHEMBL1518160","O=C(O)CCC(=O)N1N=C(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1c1ccco1",4.86
"CHEMBL4289709","CCCN(C(=O)Nc1cccc(C(=O)OCC)c1)C1CCc2nc(NCc3ccc(C(=O)OC)cc3)sc2C1",4.87
"CHEMBL3736600","O=C(O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)o1",6.68
"CHEMBL1940253","CC(=O)N1CC[C@@H](Nc2cncc(C(=O)c3cn(C(C)C)c4ncnc(N)c34)n2)[C@H]1c1ccccc1",6.07
"CHEMBL4648050","C=CC(=O)Nc1cccc(C2=C(c3cn(C(C)C)c4ncccc34)C(=O)NC2=O)c1",7.47
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",8.3
"CHEMBL361708","NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1",8
"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
"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
"CHEMBL4869592","COc1ccc2c(c1)[nH]c1cnc(NC(=O)C3CC3)cc12",5.09
"CHEMBL427882","CN1CCN(c2cnc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)C(=O)C1",8.4
"CHEMBL3093032","Cn1c(NCC(=O)c2cccc(Cl)c2)nc(-c2ccncc2)cc1=O",7.89
"CHEMBL4854952","O=C(Nc1nccc2c1[nH]c1cc(Cl)ccc12)C1CC1",5.29
"CHEMBL3736404","COc1ccc2[nH]nc(C(=O)NCC3CCN(CC(=O)O)CC3)c2c1",6.17
"CHEMBL4093852","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(F)ccc2[nH]c1=O",5.24
"CHEMBL4062791","COc1ccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)cc1OC",8.28
"CHEMBL369316","O=C1NC(=O)C(c2cnc3ncccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2",6.53
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",8.08
"CHEMBL4749327","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OC",7.39
"CHEMBL4789145","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1",7.66
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.52
"CHEMBL4777312","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O",6.53
"CHEMBL181959","COc1ccc(-c2cc3c(NC(=O)C4CCCC4)ncnc3o2)cc1",7.5
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",7.64
"CHEMBL3919644","COc1cc(C2=C(c3cn(CCCN)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",6.89
"CHEMBL4217051","CCN1C(=O)C(c2cccc3ccccc23)Oc2cc3c(cc21)OCO3",4.59
"CHEMBL4462530","CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1",6.61
"CHEMBL4794527","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCn1cc(COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1",7.33
"CHEMBL2094331","O=C1Nc2ccccc2/C1=C/c1ccccn1",8.38
"CHEMBL4638292","Nc1ncc(-c2ccccc2)nc1C(=O)Nc1cnccc1N1CCC(C(=O)O)CC1",7.4
"CHEMBL68397","C(=N/Nc1ncnc2c1cnn2-c1nccs1)\c1ccncc1",7.4
"CHEMBL4087402","COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl",9.05
"CHEMBL4286578","COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1",7.06
"CHEMBL4648941","FC(F)(F)c1nc2ccccc2n1Cc1nnc(SCc2cn(-c3cccnc3)nn2)o1",6.82
"CHEMBL4210679","O=C1N=C(Nc2ccccc2Cl)S/C1=C/c1ccc(Cl)cc1",4.74
"CHEMBL4080101","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Cl)ccc2n(CC)c1=O",5.5
"CHEMBL3914252","Nc1ncc(-c2csc(N3CCOCC3)n2)nc1C(=O)Nc1ncccc1N1CCC(N)CC1",6.68
"CHEMBL4100141","C[C@H]1CNCCN1c1nc(-c2ccncn2)cc(=O)n1C",7.12
"CHEMBL4076060","C[C@@H]1CN(c2ccc(F)cc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",9.4
"CHEMBL4070626","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1C(C)=O",5.82
"CHEMBL4444620","N=C1NC(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)S1",5.92
"CHEMBL2180881","COc1cc(C2=C(c3c[nH]c4cccnc34)C(=O)NC2=O)cc(OC)c1OC",6.67
"CHEMBL4440139","O=C1Nc2ccccc2C12CC2c1ccccn1",5.91
"CHEMBL4641082","O=C(NCC1CCOCC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.85
"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
"CHEMBL4472277","O=C(CNC(=O)c1cnc2[nH]cc(-c3ccncc3)c2c1)NCCc1c[nH]c2ccccc12",6
"CHEMBL4579826","CC(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCc4ccncc4)cc23)cc1",8.85
"CHEMBL4864059","O=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1",6.64
"CHEMBL4877175","O=C(Nc1cncc(OCC2CCN(Cc3ccccc3)CC2)c1)c1ccnc2[nH]ccc12",6.08
"CHEMBL4779478","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCc1cn(CCNc2c3c(nc4ccccc24)CCCC3)nn1",7.68
"CHEMBL4760111","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",7.62
"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
"CHEMBL131770","O=C(/C=C(O)/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1",5.08
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.2
"CHEMBL4060722","CCCCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.53
"CHEMBL4071773","C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",7.68
"CHEMBL4798419","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1",7.21
"CHEMBL4759230","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC(C)(C)C",6.78
"CHEMBL4634867","O=C(NCC1CCOC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.58
"CHEMBL4632807","CC(C)Oc1cncc(-c2ccc3[nH]nc(C(=O)NCC4CCOCC4)c3c2)c1",8.4
"CHEMBL4064316","CC(C)n1cc(-c2ccncc2)c2ccncc21",6.18
"CHEMBL4076026","CCCCCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.72
"CHEMBL4291453","CCOC(=O)c1cccc(NC(=O)Nc2nc3c(s2)CC(NC(=O)Nc2cccc(C(=O)OCC)c2)CC3)c1",5.6
"CHEMBL4079572","Nc1nccc(-c2c[nH]c3cnccc23)n1",4.91
"CHEMBL4283652","CCCN(C(=O)Nc1cccc(C(=O)O)c1)C1CCc2nc(NC(=O)Nc3cccc(C(=O)O)c3)sc2C1",5.82
"CHEMBL3827844","COc1ccc(Nc2nnc(Cn3c(C)nc4ccccc43)s2)cc1",6.82
"CHEMBL347632","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(C(=O)O)c1",6.73
"CHEMBL4747475","O=C(O)CCCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1",5.48
"CHEMBL4799574","CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(F)c(F)c5)c4)no3)cc2)cc1",5.88
"CHEMBL4787924","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC#Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O",7.1
"CHEMBL269538","COc1ccc2c(c1)[nH]c1c(C)nccc12",4.49
"CHEMBL3735579","COC(=O)c1csc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)n1",6.89
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.47
"CHEMBL2386747","COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1",6.66
"CHEMBL4228654","CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1",6.58
"CHEMBL4750284","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC(C)C",6.88
"CHEMBL4779572","N#Cc1cccc(NC(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccc(F)c5)n4)CO[C@H]23)c1",5.68
"CHEMBL4294290","O=C(NCc1ccc(Br)cc1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.6
"CHEMBL216543","O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O",6.7
"CHEMBL4749550","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccccn2)CC1",6.71
"CHEMBL3943813","Nc1ncc(-c2ccccc2)nc1C(=O)Nc1ccccc1N1CCC(N)CC1",9
"CHEMBL4872945","NC(=O)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12",6.7
"CHEMBL4792401","CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)cc1",5.12
"CHEMBL4791654","CC(C)(C)c1ccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)cc1",6.25
"CHEMBL156277","COc1ccccc1C1=C(Nc2cccc(Cl)c2)C(=O)NC1=O",7.85
"CHEMBL4854572","O=C(NCC1CCN(Cc2ccccc2F)CC1)c1n[nH]c2ccc(-c3cccnc3)cc12",7.1
"CHEMBL4870746","O=C(NCC1CCN(Cc2ccccc2F)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1",6.79