"Molecule ChEMBL ID","Smiles","pIC50"
"CHEMBL63803","COc1cc(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)ccc1O",7
"CHEMBL103055","CCN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1",7.75
"CHEMBL1957085","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1",5.7
"CHEMBL77641","Cc1c(-c2ccc(O)cc2)[nH]c2nccnc12",6.28
"CHEMBL66292","COc1cccc(-n2ncc3c(N/N=C/c4ccc(S(C)(=O)=O)cc4)ncnc32)c1",8.6
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",6.98
"CHEMBL293542","COc1cccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c1",7.05
"CHEMBL142711","O=C(CCl)c1cc(Br)c(Br)s1",6
"CHEMBL362588","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2",8.8
"CHEMBL584757","Cc1ccc(-c2ccc3occ(-c4ccc(S(C)(=O)=O)cc4)c3c2)o1",7.38
"CHEMBL316512","O=C1Cc2c([nH]c3cc(Cl)cc(Cl)c23)-c2ccccc2N1",5.3
"CHEMBL1083528","CCCC(=O)Nc1n[nH]c2cc(-c3ccc4c(c3)COO4)ccc12",4.6
"CHEMBL428968","Nc1n[nH]c2nccc(-c3ccccc3)c12",4.64
"CHEMBL261440","O=C(Nc1n[nH]c2cc(-c3cc(F)ccc3F)ccc12)C1CC1",6
"CHEMBL260163","O=C(Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12)C1CC1",7.82
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",6.98
"CHEMBL496778","c1cc(-c2cnn3nc(NC4CCCC4)ccc23)nc(NC2CC2)n1",4.6
"CHEMBL513330","Clc1ccc(CNc2nccc(-c3cnn4ncccc34)n2)cc1",5
"CHEMBL183742","COc1ccc(-c2cc3c(NC(=O)c4ccco4)ncnc3o2)cc1",5.62
"CHEMBL3093042","O=c1cc(-c2ccncc2)nc(CCCc2ccccc2)[nH]1",6.3
"CHEMBL69710","[Cl-].[Li+]",5.18
"CHEMBL2334797","O=C1CC(c2ccc(Cl)cc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]",4.15
"CHEMBL2386091","O=C1NC(=O)C(c2cn3c4c(cccc24)CN(C(=O)Cc2ccncc2)CC3)=C1c1coc2ccccc12",9.23
"CHEMBL126077","O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12",7.66
"CHEMBL260000","NCC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",6.35
"CHEMBL489210","Cn1cc(C2=C(c3coc4cc(O)ccc34)C(=O)NC2=O)c2cc(F)ccc21",8.46
"CHEMBL316485","CN1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2ccccc21",5.68
"CHEMBL3298823","O=C(CC1CNC(=O)c2cc(-c3cn[nH]c3)cn21)NCc1cccc(F)c1",6.41
"CHEMBL1801611","O=C(CI)c1ccc(Br)cc1",5.52
"CHEMBL571486","COc1cc2c(C)cc3c(c2cc1OC)C(=O)NC3=O",6.57
"CHEMBL4568095","O=C(Nc1cc(-c2[nH]c(-c3ccccc3)nc2-c2ccc(F)cc2)ccn1)C1CC1",6.24
"CHEMBL2071613","Cc1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1",4.52
"CHEMBL103009","COc1ccc(C(=O)CBr)cc1",6
"CHEMBL142711","O=C(CCl)c1cc(Br)c(Br)s1",6
"CHEMBL550925","O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCn2ccnc2)c2cc(F)ccc12",6.51
"CHEMBL2386274","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(CCOC(C)(C)C)c21",6.83
"CHEMBL3735347","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4noc(C(N)=O)n4)CC3)c2c1",6.31
"CHEMBL2206750","O=C1N=C(NCc2ccccc2)S/C1=C\c1ccc(O)cc1",7.57
"CHEMBL461261","Cn1cnc2ccc(-c3nnc(SCc4cccc(C(F)(F)F)c4)o3)cc21",8.03
"CHEMBL483465","Cn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc3c(cc21)OCO3",6.15
"CHEMBL1630455","COc1ccc(CCN2COc3c([C@@H](C)CCC=C(C)C)ccc(C)c3C2)cc1OC",5.9
"CHEMBL105477","CN1CCOCCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1",8.22
"CHEMBL2386104","COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21",7.08
"CHEMBL440411","O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=C1/Nc2ccccc2/C1=N\O",7.1
"CHEMBL260138","N#CCCc1ccc2c(c1)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2",7
"CHEMBL260662","Cc1cc2c(NC(=O)C3CC3)n[nH]c2nc1-c1ccc(O)cc1",8.22
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.7
"CHEMBL257980","Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2nc(-c3cncnc3)no2)CC1",5.46
"CHEMBL471833","COc1ccc(-c2coc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc23)cc1",8.46
"CHEMBL3765319","O=C(/C=C/c1ccc(OCc2ccccc2)cc1)CC(=O)/C=C/c1ccc(OCc2ccccc2)cc1",5.25
"CHEMBL24494","Cn1sc(=O)n(-c2cccc(Br)c2)c1=O",5.4
"CHEMBL574600","Cc1nc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)no1",6.17
"CHEMBL323657","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2sccc2N1",6.92
"CHEMBL3099836","O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ncccc23)=C1c1cn(Cc2ccccc2)c2ccccc12",5.72
"CHEMBL3099832","Cn1cc(C2=C(c3nn(CCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",6.44
"CHEMBL1081616","COc1cccc(C2=C(c3cn(C)c4cc(F)ccc34)C(=O)NC2=O)c1",7.51
"CHEMBL2386106","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)cnc21",8.28
"CHEMBL3911190","O=C(CNC(=O)c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",5.84
"CHEMBL3735863","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCc4ccncc4)CC3)c2c1",6.29
"CHEMBL3736418","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCCNC(=O)c4ccccc4)CC3)c2c1",6.24
"CHEMBL490044","COc1ccc(COc2ccc3c(C4=C(c5cn(C)c6ccc(Br)cc56)C(=O)NC4=O)coc3c2)cc1",6.47
"CHEMBL2022415","Br.OCC/N=c1\nc(-c2cccc3ccccc23)n(-c2ccccc2)s1",6.52
"CHEMBL323944","Nc1nonc1-n1nnc(-c2n[nH]c(-c3ccncc3)n2)c1CN1CCCC1",6.62
"CHEMBL1682848","COc1ccccc1C1CCCN(c2cc(-c3ccncn3)cc(=O)n2C)C1",7.08
"CHEMBL50226","Nc1nccc(-c2cc3ccccc3[nH]2)n1",3.38
"CHEMBL3736462","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(OCc5ccccc5)cc4)CC3)c2c1",6.46
"CHEMBL3734956","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCCC(=O)O)CC3)c2c1",6.64
"CHEMBL3734895","COc1ccc(-c2ccc3[nH]nc(C(=O)NCC4CCN(Cc5ccc(C(=O)O)o5)CC4)c3c2)cc1",6.52
"CHEMBL3938724","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1ccccn1",7.72
"CHEMBL67562","Fc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",6.5
"CHEMBL428596","O=C(O)c1ccc(Nc2ncc(C3C=NN=N3)c(Nc3ccccc3)n2)cc1",5.93
"CHEMBL422714","O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.24
"CHEMBL332678","CC(=O)OCn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",7.12
"CHEMBL3735061","O=C(NCC1CCN(CCc2ccccc2)CC1)c1n[nH]c2ccc(-c3cccnc3)cc12",7.41
"CHEMBL4632696","C=CC(=O)Nc1cccc(C2=C(c3cn(C)c4cc(F)ccc34)C(=O)NC2=O)c1",6.7
"CHEMBL3091536","Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncn2)cc1=O",7.92
"CHEMBL2177142","COc1cc(C2=C(c3c[nH]c4ccncc34)C(=O)NC2=O)cc(OC)c1OC",7.4
"CHEMBL407958","O=C(Nc1n[nH]c2nc(-c3ccccc3)c(-c3ccccc3)cc12)C1CC1",6.38
"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
"CHEMBL1352577","N#Cc1ccc(CSc2nnc(-c3ccncc3)o2)cc1",5
"CHEMBL2064536","N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",7.39
"CHEMBL257575","O=C(O)c1ccc(Nc2ncc3nnn(C45CC6CC(CC(O)(C6)C4)C5)c3n2)cc1",7.29
"CHEMBL403562","CCOc1cccc2c3ccnc(C4=C[C@@]5(O)CC/C=C\CCCCN6CCC4[C@]4(C[C@@H]7/C=C\CCCCN7[C@@H]54)C6)c3n(CC)c12",4.98
"CHEMBL263664","NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",5.52
"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
"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
"CHEMBL325654","COc1cc2c(cc1OC)-c1[nH]c3ccc(C#N)cc3c1CC(=O)N2",7.75
"CHEMBL363058","CC(C)OC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",8.89
"CHEMBL1086781","CCCC(=O)Nc1n[nH]c2cc(-c3ccoc3)ccc12",6.58
"CHEMBL495696","N#Cc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1",8
"CHEMBL3960209","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]cn1",7.31
"CHEMBL590109","NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21",5.89
"CHEMBL256559","Cc1ccc(C)c(N2CCN(CCCNC(=O)c3nc(-c4cncnc4)no3)CC2)c1",5.47
"CHEMBL259271","CCN1CCN(CCCCC(=O)Nc2n[nH]c3nnc(-c4ccccc4)cc23)CC1",8.3
"CHEMBL1086640","CCCC(=O)Nc1n[nH]c2cc(C(F)(F)F)ccc12",6.71
"CHEMBL4103742","Cl.Cn1c(N2CCNC(c3ccccc3)C2)nc(-c2ccncc2)cc1=O",7.75
"CHEMBL516261","COCc1ccc2c(C3=C(c4cn(C)c5ccc(F)cc45)C(=O)NC3=O)coc2c1",7.62
"CHEMBL359808","CN(C)CCCn1nc(C2=C(c3cn(-c4cncc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21",5.89
"CHEMBL524901","c1cnn2ncc(-c3ccnc(NCCCN4CCOCC4)n3)c2c1",4.5
"CHEMBL428252","Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4ccncc4)no3)CC2C)c1",5.95
"CHEMBL260664","O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)c(Cl)cc12)C1CC1",9
"CHEMBL259141","NC1CCN(c2ncnc3[nH]ccc23)CC1",4.82
"CHEMBL290436","O=C(O)c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",4.54
"CHEMBL404507","Nc1ncnc2oc(-c3cccnc3)c(-c3ccc(NS(=O)(=O)c4cccs4)cc3)c12",7.64
"CHEMBL1834326","CC1(C)COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",7.31
"CHEMBL185516","Fc1ccc(Nc2nccc(-c3c(C4CC4)nn4ncccc34)n2)cc1F",4.6
"CHEMBL489422","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21",7.68
"CHEMBL4452888","CCCOC(=O)c1cc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)ccc1Cl",6.39
"CHEMBL112819","Nc1nonc1-n1nnc(C(=O)NCCc2ccncc2)c1CN1CCCC1",5.68
"CHEMBL3632824","NC(=O)c1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1",6.85
"CHEMBL2334798","O=C1CC(c2ccc(Br)cc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]",4.17
"CHEMBL2334795","O=C1CC(Cc2ccccc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]",4.64
"CHEMBL2334793","COC(=O)c1cccc(CN2C(=O)CC(c3ccccc3)Sc3ccccc32)c1",4.56
"CHEMBL2334786","O=C1CC(c2ccccc2)Sc2ccccc2N1Cc1ccccc1",4.37
"CHEMBL406062","CCCC(=O)Nc1n[nH]c2ncc(-c3ccc4ccccc4c3)cc12",6.77
"CHEMBL593813","Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c(Cl)[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1",6.52
"CHEMBL1834118","Nc1c(F)c(NCCNc2cccc3ccccc23)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",7.33
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",7.64
"CHEMBL1084692","Cc1ccc(-c2ccc3c(NC(=O)CCC(=O)O)n[nH]c3c2)cc1",4.77
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",6.64
"CHEMBL337300","O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12",8.05
"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
"CHEMBL4555253","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3ccoc3)c2)[nH]1",5.44
"CHEMBL1630458","O=C1NC(=O)/C(=C/c2ccc(/C=C3/NC(=O)NC3=O)cc2)N1",5.55
"CHEMBL182560","COc1ccc(-c2cc3c(NC(=O)CCSC)ncnc3o2)cc1",6.27
"CHEMBL260577","NC(c1ccc(Cl)cc1)C1CCN(c2ccnc3[nH]ccc23)CC1",6.23
"CHEMBL254582","Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)C(C)C2)c1",6.16
"CHEMBL256139","Cn1c(=O)n(-c2ccccc2)c2nc(Nc3ccccc3)ncc21",5.77
"CHEMBL403406","COCCn1cc(-c2ccnc(Nc3ccccc3)n2)c2cccnc21",5.98
"CHEMBL304172","COc1cccc(-n2ncc3c(N/N=C/c4ccc(NC(C)=O)cc4)ncnc32)c1",7.9
"CHEMBL1099297","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@@H](CCN)c3ccccc3)cc21",7.39
"CHEMBL119989","CC(=O)/C=C/c1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2",5.85
"CHEMBL1089722","CCCC(=O)Nc1n[nH]c2cc(Cl)c(Br)cc12",7.26
"CHEMBL3110134","O=C1NC(=O)c2c1c1cnn(-c3ccccc3)c1n1cccc21",5.77
"CHEMBL97844","CCN1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2ccccc21",4.62
"CHEMBL596073","Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12",5.41
"CHEMBL4797249","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccc(Cl)s1",5.53
"CHEMBL1081972","Cn1cc(C2=C(c3cccc(C[C@H](O)CO)c3)C(=O)NC2=O)c2ccccc21",8.09
"CHEMBL2386098","NCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21",6.94
"CHEMBL461140","CN(C)CCOc1ccc(/C=C/c2cc(-c3cc4c(=O)[nH]cnc4[nH]3)ccn2)cc1",6.28
"CHEMBL4104714","Cn1c(N2CCNC(c3ccc(Cl)cc3)C2)nc(-c2ccncn2)cc1=O",8.77
"CHEMBL1630460","c1ccc(Nc2nnc(-c3ccccc3)o2)cc1",6.01
"CHEMBL4575045","O=C(CCCCNC(=S)Nc1ccc2c(c1)C(=O)NC2=O)NO",5.39
"CHEMBL4082198","C[C@@H]1CN(Cc2ccccc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",8.08
"CHEMBL98153","O=C1Cc2c([nH]c3ccc(Cl)cc23)-c2ccccc2N1",7.62
"CHEMBL2203565","COc1cnc(COc2cc(F)c(F)cc2C)cc1-c1cc2c([nH]1)CCNC2=O",4.42
"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
"CHEMBL4075400","Cl.Cn1c(N2CCNC(c3ccc(C#N)cc3)C2)nc(-c2ccncc2)cc1=O",7.82
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL74133","Oc1ccc(-c2[nH]c3nccnc3c2CC2CC2)cc1",5.52
"CHEMBL419273","COc1ccc(-c2[nH]c3nccnc3c2C)cc1OC",5.7
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.85
"CHEMBL77095","CCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12",5.75
"CHEMBL4522289","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccco1",7.11
"CHEMBL4080891","Cn1c(N2CCNC(c3cccc(Cl)c3)C2)nc(-c2ccncc2)cc1=O",8.27
"CHEMBL98350","O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12",5.09
"CHEMBL67799","COc1cccc(-n2ncc3c(N/N=C/c4ccc(F)c(F)c4)ncnc32)c1",7.8
"CHEMBL1957083","COc1ccc(-c2ocnc2C(=O)NCc2ccccn2)cc1",5.7
"CHEMBL1957227","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C(F)(F)F)c2)cc1Cl",7
"CHEMBL432684","O=C1NC(=O)/C(=C/c2ccc(O)cc2)N1",4.86
"CHEMBL3979434","O=C(CNC(=O)c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]cn1",5.58
"CHEMBL181031","O=C1NC(=O)C(c2cnc3cccnn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2",9.52
"CHEMBL325817","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccccc1C(F)(F)F",7.85
"CHEMBL1957102","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(Cl)c2)cc1Cl",7.7
"CHEMBL258259","Nc1ncnc2oc(-c3cccnc3)c(-c3ccc(NC(=O)c4cccc(F)c4)cc3)c12",5.8
"CHEMBL4105629","c1cc(-c2cn(CCC3CC3)c3cnccc23)ccn1",5.94
"CHEMBL4091320","COCCn1cc(-c2ccncc2)c2ccncc21",5.52
"CHEMBL571525","Cc1ccc(-c2ccnc(N(C)c3ccc(S(N)(=O)=O)cc3)n2)s1",4.19
"CHEMBL1272116","CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1",5.02
"CHEMBL4072455","Cn1c(N2CCNC(c3ccc(Cl)c(Cl)c3)C2)nc(-c2ccncn2)cc1=O",8.64
"CHEMBL403405","COc1cccc(Nc2nccc(C3=C(c4ccccc4)NN4C=CC=CC34)n2)c1",7.52
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.28
"CHEMBL1938959","Cc1ccccc1-n1cc(-c2ccccn2)nn1",6.31
"CHEMBL573192","Cc1ccc(-c2ccc3occ(-c4ccc(O)cc4)c3c2)o1",6.75
"CHEMBL573933","Cc1ccc(-c2ccc3occ(-c4ccc(C(C)O)cc4)c3c2)o1",6.8
"CHEMBL329505","O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2ccccc2N1",7.52
"CHEMBL250386","COc1cc(NCc2cccnc2)n2ncc(Br)c2n1",5.85
"CHEMBL1093747","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(Br)cc12",7.16
"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
"CHEMBL308430","COc1cccc(-n2ncc3c(N/N=C/c4ccc(O)cc4)ncnc32)c1",7.9
"CHEMBL408732","COc1ccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3n2)cc1",4.64
"CHEMBL4216485","O=C1Nc2ccccc2/C1=C1/S/C(=N/N=C2/C(=O)Nc3ccccc32)N(c2ccc(O)cc2)C1=O",6.15
"CHEMBL98554","O=C1Cc2c([nH]c3cc(Br)ccc23)-c2ccccc2N1",6.85
"CHEMBL3940448","O=C1N/C(=N/Cc2ccccc2)S/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1",7.62
"CHEMBL359794","N#Cc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1",8.3
"CHEMBL400717","O=C1CCCN2[C@@H](CC1)C[C@]13CN4CCCC/C=C\CC[C@](O)(C=C(c5nccc6c5[nH]c5c(OS(=O)(=O)c7ccc(Cl)cc7)cccc56)C1CC4)[C@H]23",5.14
"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
"CHEMBL1077258","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(SC)cc3)ccc12",5.14
"CHEMBL482632","COc1cccc2c(C3=C(c4cn(C)c5cc(C(F)(F)F)ccc45)C(=O)NC3=O)coc12",6.08
"CHEMBL490637","CCOC(=O)CCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c12",7.99
"CHEMBL1809119","CCOc1ccc(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)cn1",6.9
"CHEMBL3735500","COC(=O)c1coc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)n1",6.68
"CHEMBL4291402","COc1cccc(OCc2cc(C)ccn2)c1-c1ccc2c(c1)CCNCC2",5.3
"CHEMBL3735529","CCOC(=O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)o1",6.48
"CHEMBL63727","C(=N/Nc1ncnc2c1cnn2-c1ccccc1)\c1ccncc1",7
"CHEMBL4550261","Nc1ncc(-c2ccc(F)cc2)cc1NC(=O)c1ccnc(NC(=O)C2CC2)c1",6.62
"CHEMBL1834113","Nc1c(F)c(NCCc2ccccc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",6.36
"CHEMBL331000","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccc(O)cc2N1",7.75
"CHEMBL1682851","COc1ccccc1[C@H]1CN(c2cc(-c3ccncn3)cc(=O)n2C)CCO1",8.21
"CHEMBL270265","CCCC1=C(c2nnc(C)o2)C(c2cccc(C#N)c2Br)c2c[nH]nc2N1",9.15
"CHEMBL1809120","COc1cc(F)ccc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12",6.8
"CHEMBL1738952","O=c1[nH]cc(Br)c2sc(-c3ccncc3)cc12",6.8
"CHEMBL4437018","O=C(Nc1cc(-c2[nH]c(SCc3ccccc3)nc2-c2ccc(F)cc2)ccn1)C1CCCC1",6.18
"CHEMBL489845","C=CCOc1ccc2c(C3=C(c4cn(C)c5ccc(Br)cc45)C(=O)NC3=O)coc2c1",7.32
"CHEMBL1084684","CCCC(=O)Nc1n[nH]c2cc(CCc3ccccc3)ccc12",5.07
"CHEMBL294592","Cc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",6.8
"CHEMBL2391102","CC(=O)Nc1cc(-c2nnc(SCc3ccc(-c4ccccc4C#N)cc3)o2)ccn1",7.77
"CHEMBL4169204","CN(C)C1Cn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)CN1C=O",8.8
"CHEMBL256366","O=[N+]([O-])c1cnc(Nc2ccccc2)nc1Nc1ccccc1",5.55
"CHEMBL1630431","O=C1NC(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)N1",5.86
"CHEMBL572793","Cc1nnc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)s1",7.14
"CHEMBL77584","Oc1ccccc1-c1cc2[nH]ccnc-2n1",5.19
"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
"CHEMBL251885","COCCn1cc(-c2ccnc(Nc3cccc(OC)c3)n2)c2cccnc21",5.66
"CHEMBL181856","COc1ccc(-c2cc3c(NC(=O)N4CCCC4)ncnc3o2)cc1",5.71
"CHEMBL540245","O=C(NCc1ccc(Cl)cc1)c1cc(-c2ccc(O)c(F)c2)n[nH]c1=O",7.41
"CHEMBL557273","Cn1cc(-c2cc(-c3nc4ccccc4[nH]3)c(=O)[nH]n2)ccc1=O",6.8
"CHEMBL3673984","COc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C)c21",7.21
"CHEMBL3673985","COc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C(F)(F)F)c21",7.92
"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
"CHEMBL401918","Cn1c(=O)c2cnc(Nc3ccc(C(=O)O)cc3)nc2n1-c1ccccc1",6.02
"CHEMBL4089159","COC(=O)C1=C(Nc2ccccc2Cl)O/C(=C\c2c[nH]c3ncccc23)C1=O",7.29
"CHEMBL1210175","c1ccc(Nc2ncnc3[nH]c(-c4ccccc4)nc23)cc1",7.8
"CHEMBL251886","COCCn1cc(-c2ccnc(Nc3ccccc3)n2)c2ccccc21",6.5
"CHEMBL250509","Cn1cc(C2=C(c3cccc(OCCN)c3)C(=O)NC2=O)c2ccccc21",7.16
"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
"CHEMBL141190","O=C(CCl)c1csc(C(=O)CCl)c1",5.82
"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
"CHEMBL564006","CS(=O)(=O)NCCc1ccc(NC(=O)c2ccc(O)c3[nH]c(-c4ccc(Cl)cc4Cl)nc23)cc1",7.1
"CHEMBL3398205","O=C1NC(=O)C(c2nnc3ccccn23)=C1c1cn(CCCN2CCOCC2)c2ccccc12",6.7
"CHEMBL368895","CN(C)CCCn1nc(C2=C(c3cn(-c4ccc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21",5.72
"CHEMBL403233","O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@@H]21",4.99
"CHEMBL399121","COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O",4.57
"CHEMBL367106","O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ccccc23)=C1c1cn(-c2ccc3ccccc3c2)c2ccccc12",5.62
"CHEMBL99779","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1Cc1ccccc1",5
"CHEMBL2391130","N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1",6.65
"CHEMBL182007","Cc1ccc(-c2cc3c(NC(=O)C4CCCC4)ncnc3o2)cc1",6.62
"CHEMBL251196","Brc1cnn2c(NCc3cccnc3)cc(C3CCNCC3)nc12",6.39
"CHEMBL361231","CC(C)COc1cc(Nc2ccc(S(=O)(=O)N(C)C)cc2)n2ncc(C(C)C)c2n1",4.3
"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
"CHEMBL178179","CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(C4CCCC4)cnn23)cc1",4.66
"CHEMBL2391119","COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1",7.12
"CHEMBL4446123","CCOC(=O)c1ncc(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.13
"CHEMBL4439815","NC(=O)c1ncc(-c2cc(NC(=O)C3CC3)ncc2Br)[nH]1",6.45
"CHEMBL4566633","O=C1NC(=S)N/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1",6.23
"CHEMBL1098316","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CNC)cc21",6.52
"CHEMBL1096634","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H](N)c3ccccc3)cc21",5.96
"CHEMBL261439","Nc1n[nH]c2ncc(-c3ccccc3)cc12",6.37
"CHEMBL350435","O=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(O)c1",6.15
"CHEMBL259838","O=C(Nc1n[nH]c2nc(-c3ccc(O)c(Cl)c3)ccc12)C1CC1",8.15
"CHEMBL1084682","CCCC(=O)Nc1n[nH]c2cc(-c3cc(Cl)cc(Cl)c3)ccc12",5.27
"CHEMBL155680","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(O)cc1",6.91
"CHEMBL155931","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1cccc(O)c1",6.6
"CHEMBL1682852","COc1ccccc1[C@@H]1CN(c2cc(-c3ccncn3)cc(=O)n2C)CCO1",7.2
"CHEMBL4592870","COc1cccc(CCC(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1",6.33
"CHEMBL3734973","CCOC(=O)c1nc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)cs1",6.02
"CHEMBL2048669","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(Cl)cc4)nc23)cc1",8
"CHEMBL2062563","CC(=O)Nc1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1",6.89
"CHEMBL4456469","O=C1NC(=S)N/C1=C/c1ccc(-c2ccccc2Cl)o1",6.04
"CHEMBL471015","COC(=O)c1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1",6.2
"CHEMBL95477","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cccc(O)c2N1",5.37
"CHEMBL103628","CN1CCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCN(C)CC1",7.37
"CHEMBL1938954","Clc1cccc(-n2cc(-c3ccncc3)nn2)c1",5.75
"CHEMBL1938963","Cc1ccccc1-n1nncc1-c1ccncc1",5.2
"CHEMBL362814","CN(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",7.92
"CHEMBL1834331","Nc1ccc(CCNc2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)cc1",6.05
"CHEMBL1096291","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCN)cc21",5.94
"CHEMBL2048682","CCOc1ccncc1NC(=O)c1ccnc2[nH]c(-c3cccnc3)nc12",8.52
"CHEMBL296271","Nc1nccc(-c2c[nH]c3cc(Br)c(Br)cc23)n1",5.7
"CHEMBL76427","Cc1c(C2(c3ccc(Cl)cc3)CC2)[nH]c2nccnc12",4.75
"CHEMBL261660","O=C(Nc1n[nH]c2cc(-c3cccc(F)c3)ccc12)C1CC1",6.08
"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
"CHEMBL361196","O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CC1",8.3
"CHEMBL1709775","c1ccc(/N=c2\nc(-c3ccccc3)n(-c3ccccc3)s2)cc1",5.55
"CHEMBL2391121","N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1",7.54
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL1809118","COCc1ccccc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12",7
"CHEMBL1957079","COc1ccc(-c2ocnc2C(=O)NCC2CCC(C(=O)N(C)C)CC2)cc1",6.5
"CHEMBL1957090","NC(=O)c1cccc(-c2ocnc2C(=O)NCc2ccncc2)c1",5.1
"CHEMBL308455","CCCc1nn(-c2cccc(OC)c2)c2ncnc(N/N=C/c3ccncc3)c12",8
"CHEMBL75680","CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12",6.19
"CHEMBL2312646","CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1",4.52
"CHEMBL2048674","O=C(Nc1cccnc1)c1ccnc2[nH]c(-c3ccsc3)nc12",7.89
"CHEMBL2391126","COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1",6.9
"CHEMBL331190","COc1cc2c(cc1OC)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2",7.89
"CHEMBL403640","Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cncnc4)no3)CC2)c(C)c1",5.52
"CHEMBL1957088","N#Cc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1",5.5
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",6.7
"CHEMBL3734985","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2c1",6.51
"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
"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
"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
"CHEMBL1630445","O=C(O)CCN(CCC(=O)O)c1ccc(/C=C2\SC(=S)NC2=O)cc1",6.58
"CHEMBL1630451","COc1ccc(-c2cc(-c3ccc(F)cc3)[nH]c(=O)c2O)cc1",6.49
"CHEMBL1630452","Cc1ccc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1Cl",7.77
"CHEMBL1669587","O=C1OCC(Cc2ccc(O)cc2)=C1c1cc(O)cc(O)c1",5.39
"CHEMBL2037482","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O",5.55
"CHEMBL3401122","CC[C@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C",7.52
"CHEMBL1276127","O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O",6.22
"CHEMBL4074938","O=c1[nH]nc2c(NCCc3ccncc3)cc(Cl)cn12",6.96
"CHEMBL3764532","O=C(/C=C(O)/C=C/c1ccc(OCc2ccc(F)cc2F)cc1)/C=C/c1ccc(OCc2ccc(F)cc2F)cc1",5.02
"CHEMBL400239","Fc1ccccc1-c1cc(Nc2ccccc2)n2ncc(Br)c2n1",4.88
"CHEMBL4635680","O=C(NCC1CCCOC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.7
"CHEMBL4102694","CCCCCCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.56
"CHEMBL4081419","CCCCCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.65
"CHEMBL4580131","Nc1nccc(-c2ccccc2)c1/N=C/c1ccnc(NC(=O)C2CC2)c1",6.2
"CHEMBL3099834","C=Cn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",5.05
"CHEMBL1957227","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C(F)(F)F)c2)cc1Cl",5.3
"CHEMBL4472601","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccccn1",6.78
"CHEMBL1957956","O=C(NCCCn1ccnc1)c1ccc(O)c2[nH]c(-c3ccc(F)c(Cl)c3)nc12",8.52
"CHEMBL2048679","Cc1ccc(NC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4)nc23)cn1",8.1
"CHEMBL1938402","c1ccc(Cn2cc(-c3ccc4nccnc4c3)nn2)cc1",5.02
"CHEMBL3827702","Cc1nc2ccccc2n1Cc1nnc(Nc2ccc(Cl)cc2)s1",6.84
"CHEMBL66510","CCOc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",7
"CHEMBL260231","O=C(Nc1n[nH]c2nc(-c3cccs3)c(Br)cc12)C1CC1",7.41
"CHEMBL1630475","CS(=O)(=O)c1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1",6.17
"CHEMBL2024373","Br.CCCCC/N=c1\nc(-c2ccc(OC)cc2)n(-c2ccccc2)s1",6.52
"CHEMBL4575716","Cc1nc(-c2ccccc2)c(-c2ccnc(NC(=O)CCn3cncn3)c2)[nH]1",5.29
"CHEMBL4866150","O=C(NCC1CCN(Cc2cccc(F)c2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1",7.01
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.54
"CHEMBL545053","Cl.NCCCCOc1ccc2c(c1)NC(=O)Cc1c-2[nH]c2ccc(Br)cc12",7.52
"CHEMBL3983434","COc1cc(C2=C(c3cn(CCN)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",6.71
"CHEMBL4474810","Cc1csc(-c2cnc(N)c(/N=C/c3ccnc(NC(=O)C4CC4)c3)c2)c1",6.5
"CHEMBL105477","CN1CCOCCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1",8.22
"CHEMBL1682838","CCN(CC)c1cc(-c2ccncn2)cc(=O)n1C",7.3
"CHEMBL4102920","Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccncn4)cc(=O)n3C)[C@H](C)C2)cc1",7.72
"CHEMBL4075525","CCOc1ccccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl",7.6
"CHEMBL4561980","Cc1nc(-c2ccccc2O)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.96
"CHEMBL65987","COc1cccc(-n2ncc3c(N/N=C/c4ccc(C(=O)NCCS(C)(=O)=O)cc4)ncnc32)c1",8.1
"CHEMBL3735506","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(F)c4F)cc23)CC1",7.75
"CHEMBL3735246","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccccc4F)cc23)CC1",7.14
"CHEMBL3735613","CCOC(=O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)o1",6.58
"CHEMBL4539700","Nc1nccc(-c2ccc(F)cc2)c1/N=C/c1ccnc(NC(=O)C2CC2)c1",5.92
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",6.98
"CHEMBL1834318","Nc1c(F)c(NCCNc2ccccn2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CCCC1",7.66
"CHEMBL1878704","NC1=NC(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)S1",5.6
"CHEMBL574233","CSc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",5.92
"CHEMBL1086639","CCCC(=O)Nc1n[nH]c2cc(-c3cccc(O)c3)ccc12",7.03
"CHEMBL3969394","O=C1Nc2ncccc2N[C@@H]1Cc1c[nH]c2ccccc12",4.75
"CHEMBL4294709","NC(=O)c1ccccc1CN1C(=O)CC(c2ccc(C(=O)NCc3ccccc3)cc2)Sc2ccccc21",4
"CHEMBL1082151","Cn1cc(C2=C(c3cccc(NCCCO)c3)C(=O)NC2=O)c2ccccc21",9
"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
"CHEMBL2313844","N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1I",4.3
"CHEMBL408564","O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CC1",8.15
"CHEMBL3099839","O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ncccc23)=C1c1cn(CCCn2ccnc2)c2ccccc12",6.17
"CHEMBL406701","CCC(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12",7.37
"CHEMBL260416","O=C(Nc1n[nH]c2nc(-c3ccc(O)c(Br)c3)ccc12)C1CC1",8.3
"CHEMBL3735529","CCOC(=O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)o1",6.48
"CHEMBL68242","COc1ccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)cc1",6
"CHEMBL4559169","Nc1ncc(-c2ccccc2)cc1/N=C/c1ccnc(NC(=O)C2CC2)c1",7.31
"CHEMBL4165288","O=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1ccccn1",5.5
"CHEMBL4168859","O=C(Nc1cc(-c2ccccc2)cc2[nH]ncc12)C1CC1",4.5
"CHEMBL4472042","Cc1ccc(-c2cnc(N)c(NC(=O)c3ccnc(NC(=O)C4CC4)c3)c2)cc1",6.9
"CHEMBL178737","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2",8.59
"CHEMBL4537545","N=C1NC(=O)/C(=C\c2ccc(-c3ccccc3Cl)o2)S1",6.25
"CHEMBL1668411","COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O",4.75
"CHEMBL209148","COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1",4.44
"CHEMBL1957228","COc1ccc(-c2ocnc2C(=O)NCc2ccnnc2)cc1Cl",7.7
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",7.14
"CHEMBL66453","COc1cccc(-n2ncc3c(N/N=C/c4cccc(S(C)(=O)=O)c4)ncnc32)c1",8.4
"CHEMBL218301","CCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O",5.21
"CHEMBL319373","COc1cc2c(cc1OC)-c1[nH]c3ccc(Br)cc3c1CC(=O)N2",7
"CHEMBL4576003","Cc1nc(-c2cccs2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.16
"CHEMBL4214903","Cc1cc2c(cc1Br)NC(=O)/C2=N\NC(N)=S",5.22
"CHEMBL4458096","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC(=O)C3)c2)[nH]1",6.74
"CHEMBL4455711","Cc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.28
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.05
"CHEMBL270046","O=C1NC(=S)S/C1=C\c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]",5.81
"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
"CHEMBL4633136","O=C(NC1CCS(=O)(=O)C1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.85
"CHEMBL3961252","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1ccccc1",6.61
"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
"CHEMBL4641587","COc1ccc(NC(=O)c2ccc(NC3=C(c4ccc(OC)cc4)C(=O)NC3=O)cc2)cc1",7.05
"CHEMBL3398204","O=C1NC(=O)C(c2nnc3ccccn23)=C1c1cn(CCCO)c2ccccc12",6.92
"CHEMBL1834328","CC1(C)COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn(c23)C1",6.8
"CHEMBL4129843","NC(=O)c1ccc(-c2ccnc(Nc3cc(-c4ccccc4)ccc3F)n2)cc1",5.6
"CHEMBL4519014","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ncccc12",6.89
"CHEMBL4278287","COc1ccc2nc3c(c(NCCCNC(=O)c4sc(-c5ccnc(NC(=O)C6CC6)c5)nc4OC)c2c1)CCCC3",7.19
"CHEMBL24773","CCCCn1c(=O)sn(CC)c1=O",4.16
"CHEMBL4214215","O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C1\C(=O)Nc2cc(Br)ccc21",5.38
"CHEMBL2024359","Br.c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2ccccc2)cc1",5.89
"CHEMBL489407","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)c(Cl)cc21",6.74
"CHEMBL489422","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21",8.15
"CHEMBL490861","Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(C#N)ccc21",7.88
"CHEMBL105620","CN1CCOCCOCCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1",8.1
"CHEMBL4637462","CN1C(=O)CC(c2ccccc2)N=C1SCc1cn(-c2cccc([N+](=O)[O-])c2)nn1",6.82
"CHEMBL4475312","NC(=O)c1nc(-c2ccccc2O)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.64
"CHEMBL3926696","N=C1NC(=O)/C(=C/c2ccc(O)c(C(=O)O)c2)S1",7.07
"CHEMBL182419","O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CCCC1",8.3
"CHEMBL4076001","Cl.Cn1c(N2CCN[C@@H](c3ccc(Cl)cc3)C2)nc(-c2ccncc2)cc1=O",7.96
"CHEMBL4646033","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",5.64
"CHEMBL3954062","CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3OC(F)(F)F)cnc2N)CC1",5.68
"CHEMBL4065388","Nc1nccc(-c2c[nH]c3cc(Cl)ccc23)n1",4.97
"CHEMBL4088266","CCOc1ccccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl",7.7
"CHEMBL4077350","COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1C(C)=O",5.77
"CHEMBL4076461","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1C.Cl",7.58
"CHEMBL4099428","Cl.Cn1c(N2CCNC(c3ccc(Br)cc3)C2)nc(-c2ccncc2)cc1=O",7.66
"CHEMBL4741384","COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)Nc5ccccc5)CO[C@H]34)n2)cc1",6.25
"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
"CHEMBL3735681","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCNS(C)(=O)=O)CC3)c2c1",6
"CHEMBL4792678","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1",8.3
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.38
"CHEMBL4759253","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccccc2F)CC1",6.58
"CHEMBL4751968","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCCCCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",7.01
"CHEMBL4289709","CCCN(C(=O)Nc1cccc(C(=O)OCC)c1)C1CCc2nc(NCc3ccc(C(=O)OC)cc3)sc2C1",4.87
"CHEMBL4648050","C=CC(=O)Nc1cccc(C2=C(c3cn(C(C)C)c4ncccc34)C(=O)NC2=O)c1",7.47
"CHEMBL1093747","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(Br)cc12",8.3
"CHEMBL4790790","COc1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)cc1",4.81
"CHEMBL4647659","CC(C)Oc1ccc(F)c(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCC[C@@H](C(=O)O)C3)n2)c1",7.8
"CHEMBL1801633","O=C(CBr)C1=C(c2c[nH]c3ccccc23)C(=O)NC1=O",7.33
"CHEMBL4279366","O=C(Nc1cccc(C(=O)O)c1)Nc1nc2c(s1)CC(NC(=O)Nc1cccc(C(=O)O)c1)CC2",5.22
"CHEMBL3735500","COC(=O)c1coc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)n1",5.29
"CHEMBL3736476","COC(=O)c1coc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)n1",6.44
"CHEMBL4558089","N=C1NC(=O)/C(=C\c2ccc(-c3cccc(Cl)c3)o2)S1",6.12
"CHEMBL4067286","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC2CC2)c1=O",5.28
"CHEMBL2048684","COc1ccncc1NC(=O)c1ccnc2[nH]c(-c3cccc(Cl)c3)nc12",8.7
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.7
"CHEMBL261720","Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F",6.85
"CHEMBL427882","CN1CCN(c2cnc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)C(=O)C1",8.4
"CHEMBL3652550","CC(C)(O)c1cc(Nc2n[nH]c3ncc(F)cc23)nc(C2CCCCC2)n1",7.7
"CHEMBL3980746","Nc1ncc(-c2cc(N3CCOCC3)ccc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1CCC(N)CC1",5.19
"CHEMBL413188","O=C1NC(=O)c2c1c1c3ccccc3[nH]c1n1cncc21",6.3
"CHEMBL3735755","Cc1ccc2[nH]nc(C(=O)NCC3CCN(CC(=O)Nc4ccccc4)CC3)c2c1",6.19
"CHEMBL198058","O=C(Nc1ccccc1)Nc1[nH]nc2nnc(-c3ccccc3)c(-c3ccccc3)c12",5.13
"CHEMBL4067532","Cn1c(N2CCNC(c3cccc(Cl)c3)C2)nc(-c2ccncn2)cc1=O",8.96
"CHEMBL3787112","Nc1ncnc2c1c(-c1cccc(O)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1",5.75
"CHEMBL4749678","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CCC1",6.88
"CHEMBL558512","O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCn2ccnc2)c2ccccc12",6.58
"CHEMBL3736396","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccccc4C)cc23)CC1",6.24
"CHEMBL4792749","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1cccc(C(F)(F)F)c1",5.58
"CHEMBL4794134","Cc1ccccc1Nc1cc(-c2noc(-c3ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3)n2)ccn1",5.64
"CHEMBL359554","c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1",7.7
"CHEMBL2177161","CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1",8.3
"CHEMBL4777788","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c2)nc1OCC1CC1",7.2
"CHEMBL4473730","O=C(Nc1cc(-c2[nH]c(CCc3ccccc3)nc2-c2ccc(F)cc2)ccn1)C1CC1",6.88
"CHEMBL4450851","COc1cc(/C=C2\C(=O)Nc3ccc(NC(C)=O)cc32)cc(OC)c1OC",6.63
"CHEMBL4635819","Cc1ccc(-n2cc(CSC3=NC(c4ccccc4)CC(=O)N3C)nn2)cc1C",7.09
"CHEMBL4077675","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Br)ccc2n(C)c1=O",5.37
"CHEMBL361196","O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CC1",8.3
"CHEMBL4637474","O=C(CSc1nnc(Cn2c(C(F)(F)F)nc3ccccc32)o1)Nc1ccc(F)cc1",6.7
"CHEMBL3647955","N#Cc1sc(NC2CCCN(c3nc(-c4ccc(Cl)cc4Cl)cn4nc(C(=O)O)cc34)C2)nc1N",8.52
"CHEMBL4529655","Cc1ccc(C(=O)CC2(O)C(=O)Nc3ccc(Nc4ccco4)cc32)cc1",5.76
"CHEMBL3765195","O=C(/C=C/c1ccc(OCc2ccc(F)cc2F)cc1)CC(=O)/C=C/c1ccc(OCc2ccc(F)cc2F)cc1",5.04
"CHEMBL111298","COc1ccccc1C1=C(c2cn(CCCO)c3ncccc23)C(=O)NC1=O",8.4
"CHEMBL4213175","COc1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1",8.47
"CHEMBL4210679","O=C1N=C(Nc2ccccc2Cl)S/C1=C/c1ccc(Cl)cc1",4.74
"CHEMBL3093048","Cn1c(NCCc2ccccc2)nc(-c2ccncc2)cc1=O",7.16
"CHEMBL4076060","C[C@@H]1CN(c2ccc(F)cc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",9.4
"CHEMBL4104642","Cn1c(N2CCNC(c3ccccc3Cl)C2)nc(-c2ccncc2)cc1=O",8.02
"CHEMBL4098458","COc1cc(F)cc(F)c1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl",8.7
"CHEMBL4444620","N=C1NC(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)S1",5.92
"CHEMBL4520113","COc1cc(CCC(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)cc(OC)c1OC",6.44
"CHEMBL3735984","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)c2c1",6.19
"CHEMBL4556827","C#CC(=O)c1ccc2nc(NC(=O)NCc3ccc(OC)cc3)[nH]c2c1",5.61
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.19
"CHEMBL4748792","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccccc2)CC1",7.8
"CHEMBL3410106","NC(=O)c1cnc(-c2ccnc(NC(=O)C3CC3)c2)cc1OCC(F)(F)F",8.17
"CHEMBL4646272","COc1cc2c(CNC3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)cc3c(c2cc1OC)C(=O)NC3=O",6.51
"CHEMBL4472277","O=C(CNC(=O)c1cnc2[nH]cc(-c3ccncc3)c2c1)NCCc1c[nH]c2ccccc12",6
"CHEMBL4873680","O=Cc1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12",6.4
"CHEMBL304339","C(=N/Nc1ncnc2c1cnn2-c1ccccn1)\c1ccncc1",5.9
"CHEMBL2006765","CCCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1",5.03
"CHEMBL4636306","COCc1ccncc1-c1ccc2[nH]nc(C(=O)NCC3CCOCC3)c2c1",7.55
"CHEMBL4787873","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1O",7.96
"CHEMBL4293899","COC(=O)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.46
"CHEMBL4290490","COC(=O)c1ccccc1C1CC(=O)N(Cc2ccccc2[N+](=O)[O-])c2ccccc2S1",4.1
"CHEMBL4293418","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2",7.01
"CHEMBL4160653","COc1ccc2c(c1)c(/C=C1\SC(=O)NC1=O)cn2C",6.05
"CHEMBL3827844","COc1ccc(Nc2nnc(Cn3c(C)nc4ccccc43)s2)cc1",6.82
"CHEMBL348505","O=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(C(=O)O)c1",6.54
"CHEMBL4743208","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccc(Br)cc1",5.51
"CHEMBL4776811","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC1CCN(Cc2cccc(F)c2)CC1",8.05
"CHEMBL4748741","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",6.06
"CHEMBL4787924","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC#Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O",7.1
"CHEMBL4871399","O=C(Nc1nccc2c1[nH]c1cc(F)ccc12)C1CC1",5.32
"CHEMBL4761297","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O",7.31
"CHEMBL3735579","COC(=O)c1csc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)n1",6.89
"CHEMBL3410089","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(N)=O",7.76
"CHEMBL3410110","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O",8.23
"CHEMBL4213595","O=C1Nc2cc3c(c(Cc4ccccc4)c2OC1c1ccccc1)OCO3",4.3
"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
"CHEMBL4294291","O=C(NC1CCCCC1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.5
"CHEMBL4780397","COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)Nc5cccc(C(F)(F)F)c5)CO[C@H]34)n2)cc1",5.01
"CHEMBL3401115","CC(C)C1CN(c2nc(-c3ccncc3F)cc(=O)n2C)CCO1",7.77
"CHEMBL4747194","COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)Nc5cccc(C#N)c5)CO[C@H]34)n2)cc1",7.06
"CHEMBL4756997","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1",7.38
"CHEMBL4793858","CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc6ccccc6[nH]5)cc4Cl)oc23)CC1",6.67
"CHEMBL4166095","O=C(/C=C/c1ccc(O)c(O)c1)c1cccnc1",4.61
"CHEMBL4791089","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccc(Cl)cc2)CC1",7.35
"CHEMBL4878234","O=C(Nc1nccc2c1[nH]c1cc(OC(F)(F)F)ccc12)C1CC1",5.12