"Molecule ChEMBL ID","Smiles","pIC50"
"CHEMBL1957087","O=C(NCc1ccncc1)c1ncoc1-c1ccc(C(F)(F)F)cc1",5.2
"CHEMBL1957084","COc1ccc(-c2ocnc2C(=O)NCc2cccnc2)cc1",6.6
"CHEMBL1957230","COc1ccc(-c2ocnc2C(=O)NCCc2ccncc2)cc1Cl",7.7
"CHEMBL1957085","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1",5.7
"CHEMBL1957226","COc1cc(CNC(=O)c2ncoc2-c2ccc(OC)c(Cl)c2)ccn1",5.2
"CHEMBL1938953","Clc1ccc(-n2cc(-c3ccncc3)nn2)cc1",5.96
"CHEMBL1099290","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CN(C)C)cc21",6.43
"CHEMBL1077233","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccncc3)cc12",7.3
"CHEMBL400745","O=C(NCCc1ccccc1)c1ccc(O)c2[nH]c(-c3ccc(Cl)cc3Cl)nc12",6
"CHEMBL293542","COc1cccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c1",7.05
"CHEMBL26101","CCn1sc(=O)n(CC)c1=S",4.7
"CHEMBL1085918","CCCC(=O)Nc1n[nH]c2cc(-c3cccnc3)ccc12",4.96
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.32
"CHEMBL428968","Nc1n[nH]c2nccc(-c3ccccc3)c12",4.64
"CHEMBL351801","O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1cccc(O)c1",5.83
"CHEMBL48082","Nc1nccc(-c2c[nH]c3ccccc23)n1",3.46
"CHEMBL470567","Clc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1",6.55
"CHEMBL469736","N#Cc1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1",7.04
"CHEMBL404175","O=C(O)CCc1ccc(Nc2ncc([N+](=O)[O-])c(NC34CC5CC(CC(C5)C3)C4)n2)cc1",6.98
"CHEMBL183742","COc1ccc(-c2cc3c(NC(=O)c4ccco4)ncnc3o2)cc1",5.62
"CHEMBL3298823","O=C(CC1CNC(=O)c2cc(-c3cn[nH]c3)cn21)NCc1cccc(F)c1",6.41
"CHEMBL2071613","Cc1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1",4.52
"CHEMBL103009","COc1ccc(C(=O)CBr)cc1",6
"CHEMBL142327","Cc1ccsc1C(=O)CCl",4.12
"CHEMBL3735347","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4noc(C(N)=O)n4)CC3)c2c1",6.31
"CHEMBL305901","c1ccc(-c2cc3[nH]ccnc-3n2)cc1",5.64
"CHEMBL4095479","COc1ccc2c(-c3ccnc(N)n3)c[nH]c2c1",5.1
"CHEMBL4089702","Cn1c(N2CCNC(c3ccccc3Br)C2)nc(-c2ccncn2)cc1=O",8.37
"CHEMBL513570","COc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C(F)(F)F)c5)o4)cc32)cc1",8.6
"CHEMBL3969996","O=C1N/C(=N/c2ccccc2)S/C1=C\c1ccc(F)cc1",7.4
"CHEMBL113168","Nc1nonc1-n1nnc(C(=O)NCCc2ccncc2)c1CN1CCCCC1",5.94
"CHEMBL461261","Cn1cnc2ccc(-c3nnc(SCc4cccc(C(F)(F)F)c4)o3)cc21",8.03
"CHEMBL490842","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(CCC(=O)O)c21",8.92
"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
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL412142","Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1",8.15
"CHEMBL402932","O=C(O)c1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1",7.31
"CHEMBL102953","O=C(CBr)c1ccccc1",5.3
"CHEMBL342402","O=C(CCl)c1cc(Cl)c(Cl)s1",5.6
"CHEMBL574613","CC[S@+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",7.7
"CHEMBL2064518","N#Cc1cccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)c1",7.07
"CHEMBL431933","Cn1cc(C2=C(c3ccccc3Cl)C(=O)NC2=O)c2ccccc21",8.44
"CHEMBL1082153","Cn1cc(C2=C(c3cccc(NCC(O)CO)c3)C(=O)NC2=O)c2cc(Cl)ccc21",9.4
"CHEMBL3110143","Cc1nn(-c2ccccc2Cl)c2c1c1c(c3cccn32)C(=O)NC1=O",6.03
"CHEMBL3110139","COc1ccccc1-n1ncc2c3c(c4cccn4c21)C(=O)NC3=O",6
"CHEMBL2386106","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)cnc21",8.28
"CHEMBL3734911","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCC4CCCC(C)C4)CC3)c2c1",6.44
"CHEMBL3735863","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCc4ccncc4)CC3)c2c1",6.29
"CHEMBL3827724","COc1ccc(C(=O)CCC(=O)NNC(=O)Cn2c(C)nc3ccccc32)cc1",6.25
"CHEMBL3827240","CCOc1ccc(Nc2nnc(Cn3c(C)nc4ccccc43)s2)cc1",6.53
"CHEMBL3091542","COc1cccc(OC)c1[C@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCO1",9.64
"CHEMBL2207940","O=C1CC(c2ccccc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]",4.6
"CHEMBL3763318","COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(C)cc2)ccc1O",5.68
"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
"CHEMBL1164353","CC(C)CN(C)C(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1",5.17
"CHEMBL3736462","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(OCc5ccccc5)cc4)CC3)c2c1",6.46
"CHEMBL231950","C/C(=C1/SC(=N)NC1=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1",6.37
"CHEMBL1802358","O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)OCO2",6.42
"CHEMBL3764465","O=C(/C=C(O)/C=C/c1ccc(OCc2ccc(F)cc2)cc1)/C=C/c1ccc(OCc2ccc(F)cc2)cc1",4.89
"CHEMBL574601","C[S+]([O-])c1ccc(-c2coc3ccc(-c4nnc(S)o4)cc23)cc1",7.03
"CHEMBL260138","N#CCCc1ccc2c(c1)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2",9.1
"CHEMBL407958","O=C(Nc1n[nH]c2nc(-c3ccccc3)c(-c3ccccc3)cc12)C1CC1",6.38
"CHEMBL2180882","COc1cc(C2=C(c3c[nH]c4cnccc34)C(=O)NC2=O)cc(OC)c1OC",8.05
"CHEMBL257575","O=C(O)c1ccc(Nc2ncc3nnn(C45CC6CC(CC(O)(C6)C4)C5)c3n2)cc1",7.29
"CHEMBL2391131","COc1ccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)cc1",6.75
"CHEMBL2391117","Fc1cc(F)cc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1",6.71
"CHEMBL260135","Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12",6.6
"CHEMBL318522","O=C(Nc1n[nH]c2cc(-c3cccs3)ccc12)C1CC1",6.67
"CHEMBL323012","CCN(CC)Cc1c(C(=O)NCCc2ccncc2)nnn1-c1nonc1N",4.93
"CHEMBL261690","O=C(Nc1n[nH]c2nc(-c3nccs3)c(Br)cc12)C1CC1",7
"CHEMBL325654","COc1cc2c(cc1OC)-c1[nH]c3ccc(C#N)cc3c1CC(=O)N2",7.75
"CHEMBL334084","COc1ccc2c(c1)NC(=O)Cc1c-2[nH]c2ccc(C(F)(F)F)cc12",6.62
"CHEMBL3185148","Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]",9.22
"CHEMBL4204627","O=C1NC(=S)S/C1=C\c1cccc(OCCOc2ccc([N+](=O)[O-])cc2)c1",5.59
"CHEMBL359963","CC(C)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1",7.8
"CHEMBL569998","Cc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1",6.7
"CHEMBL3960209","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]cn1",7.31
"CHEMBL406620","COc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3n2)c1",6.9
"CHEMBL1088724","Cn1cc(C2=C(c3c4n(c5ccccc35)CCN(C(N)=S)C4)C(=O)NC2=O)c2ccccc21",8
"CHEMBL1086174","CCCC(=O)Nc1n[nH]c2cc(-c3ccccc3)ccc12",6.41
"CHEMBL3922494","COc1ccc(/C=C2\S/C(=N\Cc3ccccc3)NC2=O)cc1OC",7.35
"CHEMBL3410105","COc1cc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O",7.66
"CHEMBL4519366","Cc1ccc(-c2ccc(/C=C3/SC(=N)NC3=O)o2)cc1Cl",5.84
"CHEMBL95827","COc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",5.66
"CHEMBL524901","c1cnn2ncc(-c3ccnc(NCCCN4CCOCC4)n3)c2c1",4.5
"CHEMBL523735","NC(=O)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1",7.7
"CHEMBL258081","Nc1ncnc2oc(-c3cccnc3)c(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)c12",7.52
"CHEMBL416975","O=C(O)Cc1ccc(CSc2nnc(-c3ccncc3)o2)cc1",5.1
"CHEMBL156218","COc1ccc(C2=C(Nc3cccc(C(=O)O)c3)C(=O)NC2=O)cc1",6.67
"CHEMBL352222","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.7
"CHEMBL290436","O=C(O)c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",4.54
"CHEMBL364587","CC(C)(C)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1",7.3
"CHEMBL2386109","COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccnc21",7.24
"CHEMBL1809118","COCc1ccccc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12",5.4
"CHEMBL2409175","CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C",5.58
"CHEMBL2334798","O=C1CC(c2ccc(Br)cc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]",4.17
"CHEMBL288448","CC(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12",6.54
"CHEMBL3360318","COc1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1",5.15
"CHEMBL367107","O=C1NC(=O)C(c2nn(CCCN3CCCC3)c3ccccc23)=C1c1cn(-c2ccc3ccccc3c2)c2ccccc12",5.6
"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
"CHEMBL491647","COCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c12",9.64
"CHEMBL3752684","NC1=NC(c2ccc(F)cc2)NC(=O)N1",4.83
"CHEMBL2063002","CC(=O)O[C@H]1C[C@@H](O)C[C@H](O)C[C@@H](O)[C@@H]2O[C@H]2[C@@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)O[C@H]2CC[C@H](O[C@@H]3CC[C@@H](OC(=O)[C@H](C)[C@@H](O)/C(C)=C/c4ccc5c(c4)C(=O)C=CC5=O)[C@H](C)O3)[C@H](C)O2)OC(=O)/C=C/[C@H](C)[C@@H](O)C[C@H](O)/C=C/CC[C@@H](C)[C@@H](O)[C@H](O)[C@@]2(O)O[C@@H](C1)C[C@@H](O)[C@@H]2O",5.66
"CHEMBL3929715","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1ccncc1",7.36
"CHEMBL321529","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCN(CCO)CCOCCn1cc2c2ccccc21",7.4
"CHEMBL3734895","COc1ccc(-c2ccc3[nH]nc(C(=O)NCC4CCN(Cc5ccc(C(=O)O)o5)CC4)c3c2)cc1",6.52
"CHEMBL2203563","COc1cnc(COc2ccc(F)c(F)c2)cc1-c1cc2c([nH]1)CCNC2=O",4.97
"CHEMBL1630458","O=C1NC(=O)/C(=C/c2ccc(/C=C3/NC(=O)NC3=O)cc2)N1",5.55
"CHEMBL399287","CSc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12",5.75
"CHEMBL260928","O=C(Nc1n[nH]c2cc(-c3ccsc3)ccc12)C1CC1",6.48
"CHEMBL572560","Cc1ccc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3n2)o1",6.57
"CHEMBL2062564","CC(=O)Nc1ccc2cnn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1",6.16
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.3
"CHEMBL120941","NCC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",4.39
"CHEMBL593375","Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2c1",6.33
"CHEMBL201511","COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",5.96
"CHEMBL255284","Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c(C)c1",5.84
"CHEMBL4065624","COc1ccccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl",8.74
"CHEMBL4781092","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccccc1OC(F)(F)F",5.92
"CHEMBL1081972","Cn1cc(C2=C(c3cccc(C[C@H](O)CO)c3)C(=O)NC2=O)c2ccccc21",8.09
"CHEMBL1095040","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12",7.1
"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
"CHEMBL3110135","O=C1NC(=O)c2c1c1cnn(-c3ccccc3Cl)c1n1cccc21",6.09
"CHEMBL2435286","Cn1cc(-c2nc(-c3c[nH]c4ncccc34)cs2)c2cc(F)ccc21",4.38
"CHEMBL2386098","NCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21",6.94
"CHEMBL2048677","COc1ccncc1NC(=O)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12",8.52
"CHEMBL4084855","COc1ccc(N2CCN(c3nc(-c4ccncn4)cc(=O)n3C)[C@H](C)C2)cc1",10
"CHEMBL2391098","N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",7.25
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",6.16
"CHEMBL26551","CCn1c(=O)sn(C(C)C)c1=O",4.46
"CHEMBL361833","N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)n3ncc(Br)c3n2)CC1",5.28
"CHEMBL156524","O=C1NC(=O)C(N2CCc3ccccc32)=C1c1ccc(Cl)cc1",5.85
"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
"CHEMBL2203553","COc1cnc(/C=C/c2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O",5.91
"CHEMBL2386099","NCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)ccc21",7.39
"CHEMBL4075400","Cl.Cn1c(N2CCNC(c3ccc(C#N)cc3)C2)nc(-c2ccncc2)cc1=O",7.82
"CHEMBL2024372","Br.CCOC(=O)C/N=c1\nc(-c2ccc(OC)cc2)n(-c2ccccc2)s1",6.3
"CHEMBL1940909","Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CCN2",6.26
"CHEMBL4076883","Cl.Cn1c(N2CCN[C@H](c3ccc(Cl)cc3)C2)nc(-c2ccncn2)cc1=O",7.58
"CHEMBL330398","COc1cccc2c1NC(=O)Cc1c-2[nH]c2ccc(Br)cc12",4.8
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL419273","COc1ccc(-c2[nH]c3nccnc3c2C)cc1OC",5.7
"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
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.47
"CHEMBL67799","COc1cccc(-n2ncc3c(N/N=C/c4ccc(F)c(F)c4)ncnc32)c1",7.8
"CHEMBL4550702","Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1",7.08
"CHEMBL1957227","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C(F)(F)F)c2)cc1Cl",7
"CHEMBL249530","Brc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12",6.24
"CHEMBL362558","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2",8.96
"CHEMBL1957092","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1F",7.5
"CHEMBL1957095","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1-c1ccncc1",4.4
"CHEMBL1957101","COc1cnc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl",4.2
"CHEMBL1957960","O=C(NCCCn1cnc(Cl)c1Cl)c1ccc(O)c2[nH]c(-c3ccco3)nc12",8
"CHEMBL252669","C1=CC2C(c3ccnc(Nc4ccccc4)n3)=C(c3ccccc3)NN2C=C1",7.22
"CHEMBL1082152","Cn1cc(C2=C(c3cccc(NCC(O)CO)c3)C(=O)NC2=O)c2cc(F)ccc21",9.22
"CHEMBL3085387","CN1CCC(C2=C(C#N)[C@H](c3cccc4nonc34)c3c[nH]nc3N2)CC1",8.6
"CHEMBL4105629","c1cc(-c2cn(CCC3CC3)c3cnccc23)ccn1",5.94
"CHEMBL260463","NCC1(c2ccc(Cl)cc2)CCN(c2ccnc3[nH]ccc23)CC1",5.85
"CHEMBL3648680","Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)[C@H](F)CC1",4.64
"CHEMBL4436862","O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1",6.17
"CHEMBL1940978","C[C@H]1COc2c(NCCCc3ccccc3)c(F)c(N)c3c(=O)c(C(N)=O)cn1c23",7.17
"CHEMBL361567","COc1ccc(-c2oc3ncnc(N)c3c2-c2cccnc2)cc1",7.1
"CHEMBL50498","Nc1nccc(-c2c[nH]c3cccc(O)c23)n1",5.89
"CHEMBL178769","CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Br)cnn23)cc1Cl",5.06
"CHEMBL1834323","C[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",7.36
"CHEMBL1940985","C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(-c4nnn[nH]4)cn1c23",7.7
"CHEMBL1801635","COc1ccc(-n2cnc3cc(C(=O)CBr)ccc32)cc1",6.24
"CHEMBL442363","COc1cccc(-n2nc(C)c3c(N/N=C(\C)c4ccncc4)ncnc32)c1",5.2
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",7
"CHEMBL44545","Nc1nccc(-c2c[nH]c3cc(Br)cc(O)c23)n1",6.3
"CHEMBL160585","COc1ccccc1C1=C(N2CCc3ccccc32)C(=O)NC1=O",6.73
"CHEMBL156807","COc1ccc(C2=C(Nc3ccccc3)C(=O)NC2=O)cc1",6.41
"CHEMBL1630486","COc1ccc(Nc2nnc(-c3ccc(S(C)(=O)=O)cc3)o2)cc1",6.5
"CHEMBL1630489","COc1ccc(Nc2nnc(-c3ccc(OC)cc3)o2)cc1",6.18
"CHEMBL489410","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(O)c21",7.26
"CHEMBL1801613","Cl.NCC(=O)c1ccc(Br)cc1",4
"CHEMBL1082236","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)c(O)c3)ccc12",7.57
"CHEMBL3734924","COc1ncccc1-c1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)O)o4)CC3)c2c1",6.44
"CHEMBL1085918","CCCC(=O)Nc1n[nH]c2cc(-c3cccnc3)ccc12",5.23
"CHEMBL492244","CN1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1.Cl",8.3
"CHEMBL63727","C(=N/Nc1ncnc2c1cnn2-c1ccccc1)\c1ccncc1",7
"CHEMBL332575","O=C1NC(=O)c2c1c1c3ccccc3ccc1c1[nH]c3ccccc3c21",5.36
"CHEMBL310036","Clc1ccc(-c2[nH]c3nccnc3c2Cc2ccccc2)cc1",5.17
"CHEMBL1682851","COc1ccccc1[C@H]1CN(c2cc(-c3ccncn3)cc(=O)n2C)CCO1",8.21
"CHEMBL2024367","Br.O=[N+]([O-])c1ccc(-n2s/c(=N/Cc3cccnc3)nc2-c2ccccc2)cc1",6
"CHEMBL270262","COc1ccc(-c2ccc(/C=C3\SC(=S)NC3=O)o2)c([N+](=O)[O-])c1",5.25
"CHEMBL1809115","N#CCc1cccc(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)c1",6.2
"CHEMBL1809120","COc1cc(F)ccc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12",5.3
"CHEMBL4210171","O=C1NC(=S)S/C1=C\c1cccc(OCCOc2ccc(Br)cc2)c1",5.45
"CHEMBL1809120","COc1cc(F)ccc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12",6.8
"CHEMBL4518955","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)CCc3ccc(C(F)(F)F)cc3)c2)[nH]1",6.02
"CHEMBL4437018","O=C(Nc1cc(-c2[nH]c(SCc3ccccc3)nc2-c2ccc(F)cc2)ccn1)C1CCCC1",6.18
"CHEMBL1084684","CCCC(=O)Nc1n[nH]c2cc(CCc3ccccc3)ccc12",5.07
"CHEMBL1082235","CCCC(=O)Nc1n[nH]c2cc(Cl)ccc12",6.45
"CHEMBL562814","CN(C)CCCn1cc(C2=C(n3ccc4ncccc43)C(=O)NC2=O)c2ccc(Br)cc21",5.65
"CHEMBL63595","COc1ccccc1-n1ncc2c(N/N=C/c3ccncc3)ncnc21",5.6
"CHEMBL256366","O=[N+]([O-])c1cnc(Nc2ccccc2)nc1Nc1ccccc1",5.55
"CHEMBL404689","CC(C)(C)n1c(=O)n(-c2ccccc2)c2nc(Nc3ccccc3)ncc21",5.62
"CHEMBL4102484","CCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC=C(C)C)c1=O",5.15
"CHEMBL3091545","Cn1c(NCC(=O)c2ccccc2)nc(-c2ccncc2)cc1=O",8.05
"CHEMBL41016","CCN(CC)c1ccc(/C=C2\NC(=O)NC2=O)cc1",5.38
"CHEMBL1099296","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@H](CN)c3ccccc3)cc21",6.72
"CHEMBL573266","Cc1ccc(-c2ccc3scc(-c4ccc([S+](C)[O-])cc4)c3c2)o1",6.1
"CHEMBL417835","Cn1sc(=O)n(-c2ccc(C(F)(F)F)cc2)c1=O",5.22
"CHEMBL318911","O=C1Cc2c([nH]c3c(Br)cccc23)-c2ccccc2N1",6.22
"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
"CHEMBL260345","O=C(Nc1n[nH]c2nc(-c3ccc(O)c(O)c3)ccc12)C1CC1",8.1
"CHEMBL413032","O=C(CBr)c1ccc(-c2ccccc2)cc1",5.6
"CHEMBL4536012","CCc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.46
"CHEMBL557273","Cn1cc(-c2cc(-c3nc4ccccc4[nH]3)c(=O)[nH]n2)ccc1=O",6.8
"CHEMBL248219","CNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12",6.61
"CHEMBL182419","O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CCCC1",8.3
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",7.11
"CHEMBL1809108","Cc1cc(-c2cc3c(=O)[nH]cc(-c4cccc(NS(C)(=O)=O)c4)c3s2)ccn1",5.6
"CHEMBL48082","Nc1nccc(-c2c[nH]c3ccccc23)n1",3.46
"CHEMBL6291","Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21",8.55
"CHEMBL2062577","CC(=O)N(C)c1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1",5.85
"CHEMBL4089159","COC(=O)C1=C(Nc2ccccc2Cl)O/C(=C\c2c[nH]c3ncccc23)C1=O",7.29
"CHEMBL250509","Cn1cc(C2=C(c3cccc(OCCN)c3)C(=O)NC2=O)c2ccccc21",7.16
"CHEMBL9352","O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21",4.34
"CHEMBL4170146","O=C1NC(=O)/C(=C/c2ccc3c(c2)OCCO3)S1",5.15
"CHEMBL4177365","O=C1NC(=O)/C(=C/c2c(-c3ccccc3)[nH]c3ccccc23)S1",5.22
"CHEMBL1957085","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1",7.1
"CHEMBL1957954","O=C(NCCCn1ccnc1)c1ccc(O)c2[nH]c(-c3ccc(Cl)cc3Cl)nc12",7.82
"CHEMBL3110140","Cc1nn(-c2ccccc2)c2c1c1c(c3cccn32)C(=O)NC1=O",6.16
"CHEMBL563121","Cn1cc(C2=C(c3nn(CCCN4CCCCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",5.58
"CHEMBL2386101","CNCCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)ccc21",6.7
"CHEMBL291425","CC(=O)Nc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",6.8
"CHEMBL191384","N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1",7.4
"CHEMBL1087499","CN(C)c1nc2ccc1CCCN1C=C(C3=C(C(=O)NC3=O)c3cn(c4ccccc34)CCC2)N2C=CC=CC12",8.15
"CHEMBL2048672","CN(C)S(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccsc4)nc23)cc1",8.05
"CHEMBL3093034","Cn1c(NCC(=O)c2cccc(C#N)c2)nc(-c2ccncc2)cc1=O",7.89
"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
"CHEMBL178945","CN(C)CCCn1nc(C2=C(c3cn(-c4cccs4)c4ccccc34)C(=O)NC2=O)c2ccccc21",6.43
"CHEMBL100312","CC(C)(C)OC(=O)n1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",5.64
"CHEMBL2391130","N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1",6.65
"CHEMBL382607","N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)n3ncnc3n2)CC1",4.3
"CHEMBL362814","CN(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",7.92
"CHEMBL181464","CN(C)C(=O)N1CCn2cc(C3=C(c4ccn5ncccc45)C(=O)NC3=O)c3cccc(c32)C1",7.42
"CHEMBL495727","O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1",9
"CHEMBL4446123","CCOC(=O)c1ncc(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.13
"CHEMBL346551","O=C1NC(=O)C(c2ccccc2)=C1Nc1ccccc1",6.23
"CHEMBL261439","Nc1n[nH]c2ncc(-c3ccccc3)cc12",6.37
"CHEMBL156987","O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(Cl)c(C(=O)O)c1",7.12
"CHEMBL157089","COc1ccccc1C1=C(Nc2ccc(O)c(Cl)c2)C(=O)NC1=O",6.86
"CHEMBL2347053","O=C1Nc2ccccc2/C1=C/c1c[nH]nc1-c1ccccc1[N+](=O)[O-]",7.89
"CHEMBL1095038","CCCC(=O)Nc1n[nH]c2cc(-c3cc(F)cc(F)c3)ccc12",5.54
"CHEMBL1093390","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccc(O)cc3)cc12",7.25
"CHEMBL1084682","CCCC(=O)Nc1n[nH]c2cc(-c3cc(Cl)cc(Cl)c3)ccc12",5.27
"CHEMBL1077282","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(C(F)(F)F)cc3)ccc12",4.98
"CHEMBL1097003","CCCC(=O)Nc1n[nH]c2c(Cl)c(Cl)c(-c3ccccc3)cc12",7.92
"CHEMBL160373","COc1cccc(C2=C(Nc3cccc(O)c3)C(=O)NC2=O)c1",6.33
"CHEMBL1682852","COc1ccccc1[C@@H]1CN(c2cc(-c3ccncn3)cc(=O)n2C)CCO1",7.2
"CHEMBL1093745","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccccc3)cc12",7.26
"CHEMBL1077218","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccoc3)cc12",7.52
"CHEMBL4277682","O=C1CC(c2ccc(C(=O)NCc3cccc(Cl)c3)cc2)Sc2ccccc2N1",4.6
"CHEMBL1630487","COc1ccc(Nc2nnc(-c3ccc(C#N)cc3)o2)cc1",7.75
"CHEMBL4557420","Cc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)CCn3cncn3)c2)[nH]1",7.09
"CHEMBL4455512","N=C1NC(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1",6.96
"CHEMBL1938954","Clc1cccc(-n2cc(-c3ccncc3)nn2)c1",5.75
"CHEMBL1096291","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCN)cc21",5.94
"CHEMBL2048667","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4)nc23)cc1",7.36
"CHEMBL2048682","CCOc1ccncc1NC(=O)c1ccnc2[nH]c(-c3cccnc3)nc12",8.52
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL253533","COc1nn(-c2ccccc2)c2nc(Nc3ccc(C(=O)O)cc3)ncc12",6.12
"CHEMBL76427","Cc1c(C2(c3ccc(Cl)cc3)CC2)[nH]c2nccnc12",4.75
"CHEMBL1081128","COc1cccc(C2=C(c3cn(C)c4cc(C)ccc34)C(=O)NC2=O)c1",7.46
"CHEMBL361196","O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CC1",8.3
"CHEMBL2391132","N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)c1",7.08
"CHEMBL2391124","Fc1cc(F)cc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1",6.01
"CHEMBL2064516","N#Cc1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1",7.19
"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
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",7.7
"CHEMBL321315","CN1CCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCCOCC1",8.4
"CHEMBL1809118","COCc1ccccc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12",7
"CHEMBL1809111","Cn1cc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3ccncc3)cc2c1=O",6.6
"CHEMBL1957079","COc1ccc(-c2ocnc2C(=O)NCC2CCC(C(=O)N(C)C)CC2)cc1",6.5
"CHEMBL407374","CCCC(=O)Nc1n[nH]c2ncccc12",5.63
"CHEMBL2334790","Cc1ccccc1CN1C(=O)CC(c2ccccc2)Sc2ccccc21",4.12
"CHEMBL215803","C[C@@H]1C[C@H]2CN1CCn1nc3c(cccc3c1O)-c1nc3c(cccc3nc1O)O2",7.89
"CHEMBL2048680","COc1ccc(-c2nc3c(C(=O)Nc4cnccc4C)ccnc3[nH]2)cc1",8.7
"CHEMBL3735506","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(F)c4F)cc23)CC1",7.75
"CHEMBL4645145","O=C(NC1CCS(=O)(=O)CC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.41
"CHEMBL3752684","NC1=NC(c2ccc(F)cc2)NC(=O)N1",4.83
"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
"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
"CHEMBL151","O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12",5.82
"CHEMBL3401126","C[C@@H]1OCCN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@H]1C",7.72
"CHEMBL4095689","CCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Br)ccc2n(C)c1=O",5.2
"CHEMBL1276127","O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O",8.3
"CHEMBL3828609","Cc1nc2ccccc2n1CC(=O)NNC(=O)Cc1ccccc1",6.98
"CHEMBL442802","CC(=O)NCCSc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12",7.47
"CHEMBL3099840","O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ncccc23)=C1c1c[nH]c2ccccc12",6.08
"CHEMBL4552628","Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12",6.82
"CHEMBL4073420","CCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.17
"CHEMBL4075286","CCCCCCCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.33
"CHEMBL573007","Cc1ccc(-c2ccc3occ(-c4ccc(F)cc4)c3c2)o1",6.96
"CHEMBL575882","CC[S@@+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",6.72
"CHEMBL412142","Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1",7.52
"CHEMBL3091535","Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccnc(Cl)c2)cc1=O",6.04
"CHEMBL1957226","COc1cc(CNC(=O)c2ncoc2-c2ccc(OC)c(Cl)c2)ccn1",7.5
"CHEMBL2048679","Cc1ccc(NC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4)nc23)cn1",8.1
"CHEMBL1938402","c1ccc(Cn2cc(-c3ccc4nccnc4c3)nn2)cc1",5.02
"CHEMBL1210406","O=C(Nc1ncnc2[nH]c(-c3ccc4ccccc4c3)nc12)C1CC1",6.77
"CHEMBL3093036","CCCCc1nc(-c2ccncc2)cc(=O)[nH]1",5.89
"CHEMBL2024371","Br.COc1ccc(-c2n/c(=N\CCO)sn2-c2ccccc2)cc1",5.92
"CHEMBL3827219","Cc1ccccc1CC(=O)NNC(=O)Cn1c(C)nc2ccccc21",7.04
"CHEMBL1288549","O=C1NC(=O)/C(=C/c2cccc3c2OCO3)N1",6.86
"CHEMBL4287484","O=C(NCc1ccco1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.57
"CHEMBL4866150","O=C(NCC1CCN(Cc2cccc(F)c2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1",7.01
"CHEMBL4862811","O=C(NC1CCN(Cc2ccccc2)CC1)c1cncc(NC(=O)c2ccnc3[nH]ccc23)c1",5.17
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.54
"CHEMBL343821","O=C(CCl)c1cscc1Cl",4.6
"CHEMBL4442834","Nc1ncccc1NC(=O)c1ccnc(NC(=O)C2CC2)c1",6.2
"CHEMBL414128","O=C1CCCN2[C@@H](CC1)C[C@]13CN4CCCC/C=C\CC[C@](O)(C=C(c5nccc6c5[nH]c5c(OS(=O)(=O)c7ccc(Br)cc7)cccc56)C1CC4)[C@H]23",4.64
"CHEMBL105712","O=C(CCl)c1ccccc1",4.3
"CHEMBL4574237","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CCCC3)c2)[nH]1",6.87
"CHEMBL337642","O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCOCCn1cc2c2cccnc21",7.32
"CHEMBL203407","NS(=O)(=O)c1ccc(Nc2cc(OC3CCCCC3)nc3ncnn23)cc1",6.72
"CHEMBL3091464","COc1cccc([C@H]2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCO2)c1",8.34
"CHEMBL3652546","Cc1cc(Nc2n[nH]c3ccc(F)cc23)nc(C2CCOCC2)n1",6.7
"CHEMBL3398192","Cc1cccc2c(C3=C(c4nnc5ccccn45)C(=O)NC3=O)cn(C)c12",6.98
"CHEMBL1682838","CCN(CC)c1cc(-c2ccncn2)cc(=O)n1C",7.3
"CHEMBL1834330","Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CO2",7.92
"CHEMBL4102920","Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccncn4)cc(=O)n3C)[C@H](C)C2)cc1",7.72
"CHEMBL4289419","N#Cc1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.35
"CHEMBL4459001","N=C1NC(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S1",5.75
"CHEMBL257823","O=C(NCCCN1CCN(c2ccccc2F)CC1)c1nc(-c2cncnc2)no1",5.52
"CHEMBL3735613","CCOC(=O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)o1",6.58
"CHEMBL2207943","CN1C(=O)CC(c2cccs2)Sc2ccccc21",3.32
"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
"CHEMBL1834318","Nc1c(F)c(NCCNc2ccccn2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CCCC1",7.66
"CHEMBL1834322","C[C@@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",6.25
"CHEMBL143090","O=C(CCl)c1ccc(Cl)cc1",5.6
"CHEMBL3969394","O=C1Nc2ncccc2N[C@@H]1Cc1c[nH]c2ccccc12",4.75
"CHEMBL3410103","NC(=O)c1ccc(-c2ccnc(NC(=O)C3CC3)c2)cn1",7.05
"CHEMBL3410099","O=C(Nc1cc(-c2ccc3cccnc3c2)ccn1)C1CC1",6.62
"CHEMBL4174177","O=C(Nc1cc(-c2cccc(O)c2)cc2[nH]ncc12)c1ccccn1",5.8
"CHEMBL521871","CN(C)CC(O)COc1ccc(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)cc1",6.16
"CHEMBL3699446","COc1cc(C2=C(c3cn(CCCO)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",5.47
"CHEMBL306355","CCCCc1c(-c2ccc(Cl)cc2)[nH]c2nccnc12",5.23
"CHEMBL409503","NCC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]cnc23)CC1",5.77
"CHEMBL2064538","COC[C@@H]1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1",6.12
"CHEMBL1669588","O=C1OCC(Cc2ccc(O)c(O)c2)=C1c1cc(O)cc(O)c1",5.65
"CHEMBL4559169","Nc1ncc(-c2ccccc2)cc1/N=C/c1ccnc(NC(=O)C2CC2)c1",7.31
"CHEMBL1630453","COc1cc(/C=C2\NC(=O)NC2=O)ccc1OCC(=O)C1CCOCC1",5.7
"CHEMBL4444495","CCCCOC(=O)c1cc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)ccc1Cl",5.92
"CHEMBL2064515","N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1",6.5
"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
"CHEMBL4461695","NC(=O)c1nc(-c2ccc(F)c(C(F)(F)F)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.1
"CHEMBL69757","COc1cccc(-n2ncc3c(N/N=C/c4cccc(F)c4)ncnc32)c1",8.1
"CHEMBL319373","COc1cc2c(cc1OC)-c1[nH]c3ccc(Br)cc3c1CC(=O)N2",7
"CHEMBL4517450","Cc1nc(-c2ccccc2)c(-c2ccnc(NC(=O)CCn3cnnn3)c2)[nH]1",5.36
"CHEMBL4518634","CCOC(=O)c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.05
"CHEMBL2048659","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4)nc23)cc1",8.4
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL4434855","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)CC3CC3)c2)[nH]1",6.67
"CHEMBL302969","COc1cccc(-n2ncc3c(N/N=C(\C)c4ccncc4)ncnc32)c1",7.2
"CHEMBL1834120","Nc1c(F)c(NCCNc2ccccn2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",6.72
"CHEMBL4633136","O=C(NC1CCS(=O)(=O)C1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.85
"CHEMBL4175809","COc1ccc(/C=C2\SC(=O)NC2=O)c(O)c1",5.15
"CHEMBL3763944","COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)ccc1O",6.05
"CHEMBL4286639","CCOC(=O)c1cccc(NC(=O)Nc2nc3c(s2)CC(N2C(=O)c4ccccc4C2=O)CC3)c1",5.28
"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
"CHEMBL4519014","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ncccc12",6.89
"CHEMBL4214215","O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C1\C(=O)Nc2cc(Br)ccc21",5.38
"CHEMBL103055","CCN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1",7.6
"CHEMBL103506","CCN1CCOCCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1",8.4
"CHEMBL3891139","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCN1CCOCC1",7.34
"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
"CHEMBL3735779","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4nc(C(=O)O)cs4)CC3)c2c1",6.77
"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
"CHEMBL4483032","NC(=O)c1nc(C2CC2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",8.52
"CHEMBL4165288","O=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1ccccn1",4.7
"CHEMBL4089331","C[C@@H]1CN(C)CCN1c1nc(-c2ccncc2)cc(=O)n1C",7.1
"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
"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
"CHEMBL4064706","CCCCCCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.93
"CHEMBL4759253","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccccc2F)CC1",6.58
"CHEMBL361894","c1cnn2ncc(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c2c1",9
"CHEMBL201511","COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",5.96
"CHEMBL4751968","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCCCCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",7.01
"CHEMBL3735856","O=C(O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(-c5ccccc5F)cc34)CC2)o1",7.7
"CHEMBL3736600","O=C(O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)o1",6.68
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.62
"CHEMBL4648050","C=CC(=O)Nc1cccc(C2=C(c3cn(C(C)C)c4ncccc34)C(=O)NC2=O)c1",7.47
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",7.64
"CHEMBL4753347","NC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1",7.37
"CHEMBL361708","NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1",8
"CHEMBL3093038","CC(C)Cc1nc(-c2ccncc2)cc(=O)[nH]1",5.62
"CHEMBL4279366","O=C(Nc1cccc(C(=O)O)c1)Nc1nc2c(s1)CC(NC(=O)Nc1cccc(C(=O)O)c1)CC2",5.22
"CHEMBL3735779","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4nc(C(=O)O)cs4)CC3)c2c1",7.3
"CHEMBL4856177","CC(C)c1c2cc(-c3ccnc(Nc4ccc5c(N6CCN(C)CC6)ccnc5c4)n3)ccc2nn1C",9.1
"CHEMBL2103840","CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12",6.49
"CHEMBL40439","c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",5.17
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.7
"CHEMBL106061","CN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1",7.15
"CHEMBL357136","O=C(CCl)c1scc(Br)c1Br",6.3
"CHEMBL3971275","O=C(CNC(=O)c1cnc2[nH]cc(C(=O)c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",4.8
"CHEMBL1080901","Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]",9.22
"CHEMBL3358802","CCCCCCCCCCCC(=O)NNC(=O)C1Sc2ccccc2N(CC)C1=O",4.92
"CHEMBL1801636","CC(=O)C1=C(c2cn(C)c3ccccc23)C(=O)NC1=O",6.05
"CHEMBL4097321","CCCCCCCCCCCCNC(=O)C1Sc2ccccc2N(CC)C1=O",4.64
"CHEMBL369316","O=C1NC(=O)C(c2cnc3ncccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2",6.53
"CHEMBL4861930","OC1(c2ccccc2)CSC(=S)N1Cc1ccncc1",6.99
"CHEMBL198058","O=C(Nc1ccccc1)Nc1[nH]nc2nnc(-c3ccccc3)c(-c3ccccc3)c12",5.13
"CHEMBL4285999","COC(=O)c1cccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)c1",4.18
"CHEMBL4277269","O=C1CC(c2ccc(-c3ccccc3)cc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]",4.29
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.26
"CHEMBL4278749","Cc1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.7
"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
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",5.75
"CHEMBL552265","Cn1cc(C2=C(c3cn(CCCN4CCOCC4)c4ccccc34)C(=O)NC2=O)c2ncccc21",6.12
"CHEMBL3735835","O=C(O)CN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccccc4F)cc23)CC1",7.35
"CHEMBL4279439","CCCN(C(=O)Nc1cccc(C(=O)O)c1)C1CCc2nc(NCc3ccc(C(=O)O)cc3)sc2C1",4.94
"CHEMBL409450","O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O",5.82
"CHEMBL3735882","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCN4C[C@H](C)O[C@H](C)C4)CC3)c2c1",5.85
"CHEMBL4070575","COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1Cc1ccccc1.Cl",5.92
"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
"CHEMBL4794527","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCn1cc(COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1",7.33
"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
"CHEMBL4476843","O=C(Nc1cc(-c2[nH]c(-c3ccco3)nc2-c2ccc(F)cc2)ccn1)C1CC1",6.81
"CHEMBL4638292","Nc1ncc(-c2ccccc2)nc1C(=O)Nc1cnccc1N1CCC(C(=O)O)CC1",7.4
"CHEMBL3735603","COc1ccncc1-c1ccc2[nH]nc(C(=O)NCC3CCN(CCc4ccccc4)CC3)c2c1",7.7
"CHEMBL1682852","COc1ccccc1[C@@H]1CN(c2cc(-c3ccncn3)cc(=O)n2C)CCO1",5.82
"CHEMBL1682853","Cn1c(N2CCCC(c3ccccc3)C2)cc(-c2ccncn2)cc1=O",5.33
"CHEMBL4129219","COc1ccccc1Nc1ncc(F)c(-c2ccc(C(=O)O)c(C(C)C)c2)n1",5.1
"CHEMBL4078436","COc1ccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)cc1.Cl",8.33
"CHEMBL4087402","COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl",9.05
"CHEMBL361196","O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CC1",8.3
"CHEMBL111298","COc1ccccc1C1=C(c2cn(CCCO)c3ncccc23)C(=O)NC1=O",8.4
"CHEMBL4076026","CCCCCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.72
"CHEMBL3763264","O=C(/C=C(O)/C=C/c1ccc(OCc2cccc(F)c2)cc1)/C=C/c1ccc(OCc2cccc(F)c2)cc1",4.77
"CHEMBL4210679","O=C1N=C(Nc2ccccc2Cl)S/C1=C/c1ccc(Cl)cc1",4.74
"CHEMBL3401121","C[C@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C",7.64
"CHEMBL3899197","COc1ccnc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)c1C(F)(F)F",5.68
"CHEMBL4103031","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2n(C)c1=O",5.39
"CHEMBL4087584","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2n(Cc2ccccc2)c1=O",5.22
"CHEMBL3915489","Nc1ncc(-c2ncccc2OC(F)(F)F)nc1C(=O)Nc1ncccc1N1CCC(N)CC1",5.62
"CHEMBL326705","Nc1nonc1-n1nnc(-c2n[nH]c(-c3ccncc3)n2)c1CN1CCCCC1",6.55
"CHEMBL4100141","C[C@H]1CNCCN1c1nc(-c2ccncn2)cc(=O)n1C",7.12
"CHEMBL4077376","C[C@@H]1CN(c2ccccc2F)CCN1c1nc(-c2ccncn2)cc(=O)n1C",9.7
"CHEMBL4104642","Cn1c(N2CCNC(c3ccccc3Cl)C2)nc(-c2ccncc2)cc1=O",8.02
"CHEMBL4070626","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1C(C)=O",5.82
"CHEMBL4094063","CCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.34
"CHEMBL4441042","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CCCO3)c2)[nH]1",6.28
"CHEMBL4547931","COc1ccc(CCC(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)cc1",6.27
"CHEMBL4520113","COc1cc(CCC(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)cc(OC)c1OC",6.44
"CHEMBL4440139","O=C1Nc2ccccc2C12CC2c1ccccn1",5.91
"CHEMBL4781117","O=C(NCCCNc1c2c(nc3ccccc13)CCCC2)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CC1",6.99
"CHEMBL4853675","O=C(NCCC1CCN(Cc2cccc(Cl)c2)CC1)c1cncc(NC(=O)c2cccc(NC(=O)C3CC3)c2)c1",6.82
"CHEMBL4092659","CCCCCCCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",5.06
"CHEMBL4645337","CC(C)n1cc(C2=C(c3cccc(NC(=O)CF)c3)C(=O)NC2=O)c2cccnc21",7.77
"CHEMBL260163","O=C(Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12)C1CC1",7
"CHEMBL4755345","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O",7.2
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.2
"CHEMBL4064706","CCCCCCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.93
"CHEMBL564033","Cn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",6.47
"CHEMBL1809109","CS(=O)(=O)Nc1cccc(-c2c[nH]c(=O)c3cc(-c4ccnc5[nH]ccc45)sc23)c1",7.7
"CHEMBL4633607","O=C(NC1CCCOC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.51
"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
"CHEMBL4073006","CCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.57
"CHEMBL4076026","CCCCCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.72
"CHEMBL4205360","O=C1C(c2cccc3ccccc23)Oc2cc(F)ccc2N1Cc1ccc(F)cc1",4.67
"CHEMBL140061","O=C(CBr)c1ccc(Cl)cc1",6
"CHEMBL4742138","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccccc2Cl)CC1",7.57
"CHEMBL156684","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1ccc(O)c(Cl)c1",6.76
"CHEMBL4799574","CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(F)c(F)c5)c4)no3)cc2)cc1",5.88
"CHEMBL4748741","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",6.06
"CHEMBL269538","COc1ccc2c(c1)[nH]c1c(C)nccc12",4.49
"CHEMBL4871399","O=C(Nc1nccc2c1[nH]c1cc(F)ccc12)C1CC1",5.32
"CHEMBL2386747","COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1",6.66
"CHEMBL4203924","O=S(=O)(c1ccccc1)N1CC(c2cccc3ccccc23)Oc2ccccc21",5.39
"CHEMBL4203444","O=C1N/C(=N\c2ccc(O)cc2)S/C1=C1\C(=O)Nc2ccc(Br)cc21",5.84
"CHEMBL4750284","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC(C)C",6.88
"CHEMBL4857955","O=C(Nc1cncc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1",7.09
"CHEMBL4758531","CC(=O)Nc1cc(-c2nc(OCC3CC3)c(C(=O)NCCCNc3c4c(nc5ccccc35)CCCC4)s2)ccn1",7.03
"CHEMBL4764558","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccc(F)cc2)CC1",7.42
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.3
"CHEMBL4749550","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccccn2)CC1",6.71
"CHEMBL428690","CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1",5.93
"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
"CHEMBL4792822","CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(Cl)cc5F)c4)no3)cc2)cc1",5.54
"CHEMBL4787169","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OC(C)C",7.14
"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
"CHEMBL4875903","CC(=O)Nc1cc(C(=O)Nc2cncc(OCC3CCN(Cc4ccc(F)cc4)CC3)c2)ccn1",5.46
"CHEMBL4751581","COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)Nc5cc(OC)cc(OC)c5)CO[C@H]34)n2)cc1",6.38
"CHEMBL4791089","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccc(Cl)cc2)CC1",7.35