"Molecule ChEMBL ID","Smiles","pIC50"
"CHEMBL444169","COc1ccc(-c2c[nH]c3c2-n2cccc2/C3=N/O)cc1O",5.26
"CHEMBL69588","COc1cccc(-n2ncc3c(N/N=C/c4cccc(N)c4)ncnc32)c1",8
"CHEMBL2158866","CCN(CC)S(=O)(=O)c1cc(Nc2nccc(-c3ccnc(-c4ccc(NC(=O)NC)cc4)c3)n2)ccc1Cl",6.48
"CHEMBL1957230","COc1ccc(-c2ocnc2C(=O)NCCc2ccncc2)cc1Cl",7.7
"CHEMBL1938953","Clc1ccc(-n2cc(-c3ccncc3)nn2)cc1",5.96
"CHEMBL1077233","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccncc3)cc12",7.3
"CHEMBL109834","CN(C)CCCn1cc(C2=C(c3ccccc3Cl)C(=O)NC2=O)c2cccnc21",7.82
"CHEMBL572922","O=C1Cc2c([nH]c3ccc(C(=O)O)cc23)-c2ccccc2N1",4.52
"CHEMBL1095040","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12",8.15
"CHEMBL1077243","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccoc3)cc12",7.01
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",6.98
"CHEMBL346066","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1cccc(Cl)c1",6.98
"CHEMBL156263","COc1ccccc1C1=C(Nc2ccccc2)C(=O)NC1=O",6.67
"CHEMBL1082237","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12",7.36
"CHEMBL496778","c1cc(-c2cnn3nc(NC4CCCC4)ccc23)nc(NC2CC2)n1",4.6
"CHEMBL497196","c1cc(-c2cnn3nc(N4CCCC4)ccc23)nc(NC2CC2)n1",4.6
"CHEMBL470360","Fc1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1",7.27
"CHEMBL470567","Clc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1",6.55
"CHEMBL404175","O=C(O)CCc1ccc(Nc2ncc([N+](=O)[O-])c(NC34CC5CC(CC(C5)C3)C4)n2)cc1",6.98
"CHEMBL299756","N#Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",8
"CHEMBL573257","Cc1ccc(-c2ccc3occ(-c4ccc(C(=O)O)cc4)c3c2)o1",7.3
"CHEMBL399078","CNc1cc(NCc2cccnc2)n2ncc(Br)c2n1",5.34
"CHEMBL575021","Cc1ccc(-c2ccc3occ(-c4ccc([S@@+](C)[O-])cc4)c3c2)o1",6.85
"CHEMBL183038","O=C(Nc1ncnc2oc(-c3ccccc3)cc12)C1CCCC1",7.7
"CHEMBL288064","Ic1cccc(CSc2nnc(-c3ccncc3)o2)c1",6.41
"CHEMBL2386103","COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)ccc21",7.4
"CHEMBL260000","NCC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",6.35
"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
"CHEMBL142327","Cc1ccsc1C(=O)CCl",4.12
"CHEMBL2386274","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(CCOC(C)(C)C)c21",6.83
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",7
"CHEMBL4076186","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl",9.14
"CHEMBL471430","COc1ccc(CSc2nnc(-c3ccc4occc4c3)o2)cc1C(F)(F)F",8.31
"CHEMBL469508","COc1ccc(CSc2nnc(-c3ccc4ncccc4c3)o2)cc1C(F)(F)F",7.75
"CHEMBL461261","Cn1cnc2ccc(-c3nnc(SCc4cccc(C(F)(F)F)c4)o3)cc21",8.03
"CHEMBL2386104","COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21",7.08
"CHEMBL2071614","CC(C)(O)c1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1",4.22
"CHEMBL249947","Fc1ccccc1-c1cc(NCc2ccccc2)n2ncc(Br)c2n1",4.82
"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
"CHEMBL405759","Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1",7.52
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.7
"CHEMBL257980","Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2nc(-c3cncnc3)no2)CC1",5.46
"CHEMBL3986013","O=C1Nc2ncccc2N[C@H]1Cc1c[nH]c2ccccc12",3.49
"CHEMBL3765319","O=C(/C=C/c1ccc(OCc2ccccc2)cc1)CC(=O)/C=C/c1ccc(OCc2ccccc2)cc1",5.25
"CHEMBL471832","COc1ccc(-c2coc3ccc(-c4nnc(SCc5cccc(C(F)(F)F)c5)o4)cc23)cc1",8.08
"CHEMBL188938","O=[N+]([O-])c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1",8.3
"CHEMBL578861","COP(=O)(OC)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",6.55
"CHEMBL574600","Cc1nc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)no1",6.17
"CHEMBL2064519","N#Cc1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1",6.78
"CHEMBL430574","O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1",7
"CHEMBL1080932","Cn1cc(C2=C(N3CCOCC3)C(=O)NC2=O)c2ccccc21",5.09
"CHEMBL355496","O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12",6.76
"CHEMBL1081616","COc1cccc(C2=C(c3cn(C)c4cc(F)ccc34)C(=O)NC2=O)c1",7.51
"CHEMBL1957949","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4)nc23)cc1",9
"CHEMBL430574","O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1",8.4
"CHEMBL399139","O=C(NCCc1ccccc1)c1ccc(O)c2[nH]c(-c3ccccc3)nc12",6.24
"CHEMBL3735863","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCc4ccncc4)CC3)c2c1",6.29
"CHEMBL3735856","O=C(O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(-c5ccccc5F)cc34)CC2)o1",7.77
"CHEMBL3828352","Cc1nc2ccccc2n1Cc1nnc(NC2CCCCC2)s1",6.39
"CHEMBL46440","Nc1nccc(-c2c[nH]c3cc(Br)ccc23)n1",5.6
"CHEMBL341572","O=C(CCl)c1c(Br)sc(Br)c1Br",6
"CHEMBL2386108","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccnc21",7.75
"CHEMBL2163999","N[C@H]1CC[C@H](Nc2cc(Nc3ccc(F)c(Cl)c3)n3nccc3n2)CC1",4.64
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.27
"CHEMBL26218","CCn1c(=O)sn(C)c1=O",5.3
"CHEMBL3951486","O=C(CCc1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",5.99
"CHEMBL357136","O=C(CCl)c1scc(Br)c1Br",6.3
"CHEMBL3410100","O=C(Nc1cc(-c2ccc3ccncc3c2)ccn1)C1CC1",7.13
"CHEMBL3736216","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCc4ccc(O)cc4)CC3)c2c1",6.46
"CHEMBL3736462","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(OCc5ccccc5)cc4)CC3)c2c1",6.46
"CHEMBL284125","CCn1sc(=N)n(-c2ccccc2)c1=O",4.19
"CHEMBL3401120","CC(C)[C@@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C",7.85
"CHEMBL1802358","O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)OCO2",6.42
"CHEMBL3734776","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCCN4C[C@H](C)O[C@H](C)C4)CC3)c2c1",5.68
"CHEMBL362030","COc1ccc(-c2cc3c(NC(=O)C4CC4)ncnc3o2)cc1",6.5
"CHEMBL362558","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2",9.15
"CHEMBL2334796","O=C1CC(c2ccc(F)cc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]",4.09
"CHEMBL3091536","Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncn2)cc1=O",7.92
"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
"CHEMBL2391101","CC(=O)Nc1cc(-c2nnc(SCc3cccc(C#N)c3)o2)ccn1",7.72
"CHEMBL318522","O=C(Nc1n[nH]c2cc(-c3cccs3)ccc12)C1CC1",6.67
"CHEMBL323012","CCN(CC)Cc1c(C(=O)NCCc2ccncc2)nnn1-c1nonc1N",4.93
"CHEMBL111895","CCN(CC)Cc1c(C(=O)NN)nnn1-c1nonc1N",4.77
"CHEMBL409738","CCN1CCN(CCCC(=O)Nc2n[nH]c3nnc(-c4ccccc4)cc23)CC1",8.15
"CHEMBL158719","O=C1NC(=O)C(N2CCc3ccccc32)=C1c1ccccc1[N+](=O)[O-]",6.88
"CHEMBL306263","Fc1ccc(-c2cc3[nH]ccnc-3n2)cc1",5.72
"CHEMBL74015","c1csc(-c2cc3[nH]ccnc-3n2)c1",5.92
"CHEMBL325654","COc1cc2c(cc1OC)-c1[nH]c3ccc(C#N)cc3c1CC(=O)N2",7.75
"CHEMBL95477","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cccc(O)c2N1",5.37
"CHEMBL1940977","C[C@H]1COc2c(NCCCc3ccccc3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",7.4
"CHEMBL406620","COc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3n2)c1",6.9
"CHEMBL1086640","CCCC(=O)Nc1n[nH]c2cc(C(F)(F)F)ccc12",6.71
"CHEMBL1086780","CCCC(=O)Nc1n[nH]c2cc(Br)ccc12",6.7
"CHEMBL1081294","Cn1cc(C2=C(c3cccc(C[C@@H](O)CO)c3)C(=O)NC2=O)c2ccccc21",8.49
"CHEMBL65988","COc1cccc(-n2ncc3c(N/N=C/c4ccc(C(=O)O)cc4)ncnc32)c1",7.5
"CHEMBL3922494","COc1ccc(/C=C2\S/C(=N\Cc3ccccc3)NC2=O)cc1OC",7.35
"CHEMBL1809117","N#Cc1cscc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12",7.9
"CHEMBL1809110","O=c1[nH]cc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3cn[nH]c3)cc12",6.4
"CHEMBL524901","c1cnn2ncc(-c3ccnc(NCCCN4CCOCC4)n3)c2c1",4.5
"CHEMBL523735","NC(=O)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1",7.7
"CHEMBL260664","O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)c(Cl)cc12)C1CC1",9
"CHEMBL407373","CCCC(=O)Nc1n[nH]c2ncc(-c3ccccc3F)cc12",7.75
"CHEMBL75680","CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12",5.82
"CHEMBL402228","COc1ccccc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1",4.64
"CHEMBL403385","OC12CC3CC(C1)CC(Nc1nc(N[C@H]4CC[C@H](O)CC4)ncc1Br)(C3)C2",6.9
"CHEMBL4285581","COc1ccc2nc3c(c(NCCNC(=O)c4sc(-c5ccnc(NC(=O)C6CC6)c5)nc4OC)c2c1)CCCC3",7.08
"CHEMBL404507","Nc1ncnc2oc(-c3cccnc3)c(-c3ccc(NS(=O)(=O)c4cccs4)cc3)c12",7.64
"CHEMBL203571","CCN(CC)c1cc(Nc2ccc(S(N)(=O)=O)cc2)n2ncnc2n1",4.96
"CHEMBL364587","CC(C)(C)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1",7.3
"CHEMBL1957941","O=C(NCCc1ccc([N+](=O)[O-])cc1)c1ccc(O)c2[nH]c(Cc3ccccc3)nc12",5.7
"CHEMBL233554","CN(C)CCNS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=N)NC3=O)o2)cc1",6.29
"CHEMBL1957091","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl",6.1
"CHEMBL2334794","O=C(CN1C(=O)CC(c2ccccc2)Sc2ccccc21)c1cccc(Cl)c1",4.42
"CHEMBL406062","CCCC(=O)Nc1n[nH]c2ncc(-c3ccc4ccccc4c3)cc12",6.77
"CHEMBL256518","c1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1",6.2
"CHEMBL402325","O=C(NCCCN1CCN(c2ccccc2F)CC1)c1nc(-c2cccnc2)no1",5.83
"CHEMBL78165","Cc1c(-c2ccc(Cl)cc2)[nH]c2nccnc12",5.77
"CHEMBL119963","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2sccc2N1",7.46
"CHEMBL254794","Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)cc1",5.88
"CHEMBL160937","O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cccc(O)c1",6.43
"CHEMBL594523","Cc1nc(-c2ccoc2)c(-c2cnc3[nH]nc(C)c3n2)cc1OC[C@@H](N)Cc1c[nH]c2ccccc12",6.55
"CHEMBL346371","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccccc1",6.85
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",6.64
"CHEMBL1630483","COc1ccc(Nc2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc1",7.28
"CHEMBL400240","CS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1",6.35
"CHEMBL254758","Cc1cc(C)cc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c1",6.05
"CHEMBL2312645","COc1ccccc1CNc1ncc(C(=O)NC2CCN(C)CC2)c(NC2CCCC2)n1",4.52
"CHEMBL559472","Cn1cc(C2=C(c3cn(CCCn4ccnc4)c4ccccc34)C(=O)NC2=O)c2ncccc21",6.18
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.3
"CHEMBL1099297","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@@H](CCN)c3ccccc3)cc21",7.39
"CHEMBL1164262","Cn1nccc1CNC(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1",5.9
"CHEMBL4085821","COc1ccccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl",8.74
"CHEMBL4064440","CC(C)N1CCN(c2nc(-c3ccncn3)cc(=O)n2C)[C@H](C)C1",7.89
"CHEMBL593375","Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2c1",6.33
"CHEMBL1088149","COc1ccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c(OC)c1",8.62
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",7.11
"CHEMBL201511","COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",5.96
"CHEMBL258029","Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cncnc4)no3)C(C)C2)c1",5.58
"CHEMBL427726","Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)cc1C",4.8
"CHEMBL97844","CCN1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2ccccc21",4.62
"CHEMBL4065624","COc1ccccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl",8.74
"CHEMBL4783062","CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5cccc(Cl)c5)c4)no3)cc2)cc1",6.72
"CHEMBL1082237","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12",4.66
"CHEMBL4797405","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCOCCn1cc(COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1",7.1
"CHEMBL470167","COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1Cl",7.89
"CHEMBL3401127","C[C@H]1OCCN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@@H]1C",8.31
"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
"CHEMBL2048657","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccccc4)nc23)cc1",7.33
"CHEMBL4073198","COCCn1cc(NC(=O)c2csc(-c3nncn3C(C)C)n2)cn1",6.34
"CHEMBL4084855","COc1ccc(N2CCN(c3nc(-c4ccncn4)cc(=O)n3C)[C@H](C)C2)cc1",10
"CHEMBL325403","COc1ccc2c(c1)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2",7.66
"CHEMBL37689","COC(=O)c1cccc(CSc2nnc(-c3ccncc3)o2)c1",5.96
"CHEMBL1081198","O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cccc(C(F)(F)F)c1",4.3
"CHEMBL3719193","C[C@@H]1CN(c2ccccc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",8.85
"CHEMBL4101293","C[C@@H]1CN(c2ccccc2C#N)CCN1c1nc(-c2ccncn2)cc(=O)n1C",8.38
"CHEMBL4067170","C[C@@H]1CN(c2cccnc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",8.41
"CHEMBL1095366","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(O)cc3)cc12",7.1
"CHEMBL1940909","Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CCN2",6.26
"CHEMBL4103448","CCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Br)ccc2n(CC)c1=O",5.13
"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
"CHEMBL270473","Cc1cc(-c2cc(-c3nc4ccc(CN5CCN(C)CC5)cc4[nH]3)c(=O)[nH]n2)cc(C)c1O",8.82
"CHEMBL458857","CCOC(=O)Cn1sc(=O)n(-c2ccc(C(=O)OCC)cc2)c1=O",6
"CHEMBL4522289","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccco1",7.11
"CHEMBL406863","NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",6.3
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.82
"CHEMBL4080891","Cn1c(N2CCNC(c3cccc(Cl)c3)C2)nc(-c2ccncc2)cc1=O",8.27
"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
"CHEMBL4647289","CN1C(=O)CC(c2ccccc2)N=C1SCc1cn(-c2ccccc2F)nn1",6.91
"CHEMBL1940981","C[C@H]1COc2c(NCCCn3cccn3)c(F)c(N)c3c(=O)c(C#N)cn1c23",9.07
"CHEMBL568905","O=C1NC(=O)/C(=C/c2ccc(-c3ccsc3)cc2)N1",5.19
"CHEMBL1957102","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(Cl)c2)cc1Cl",7.7
"CHEMBL341655","CC(=O)c1csc(C(=O)CCl)c1",5.1
"CHEMBL4474153","COC(=O)Nc1ccc2c(c1)/C(=C/c1ccc(O)cc1)C(=O)N2",6.81
"CHEMBL4072138","N#Cc1cccc2c(-c3ccnc(N)n3)c[nH]c12",5.29
"CHEMBL561929","COc1ccc2c(c1)c(C1=C(n3ccc4ncccc43)C(=O)NC1=O)cn2CCCn1ccnc1",6.32
"CHEMBL576183","COc1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",7.27
"CHEMBL120664","O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2cc(C#CC3(O)CCCCC3)ccc2N1",5.7
"CHEMBL3734776","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCCN4C[C@H](C)O[C@H](C)C4)CC3)c2c1",5.68
"CHEMBL182904","O=C(Nc1ncnc2oc(-c3ccc(Cl)cc3)cc12)C1CC1",6
"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
"CHEMBL252520","CC(=O)Oc1cccc2c1[nH]c1c(C3=C/C4=C/C/C=C\CCCCN5CCC3[C@]3(C[C@@H]6/C=C\CCCCN6[C@@H]43)C5)nccc12",5.32
"CHEMBL1940978","C[C@H]1COc2c(NCCCc3ccccc3)c(F)c(N)c3c(=O)c(C(N)=O)cn1c23",7.17
"CHEMBL50498","Nc1nccc(-c2c[nH]c3cccc(O)c23)n1",5.89
"CHEMBL573192","Cc1ccc(-c2ccc3occ(-c4ccc(O)cc4)c3c2)o1",6.75
"CHEMBL116545","COc1ccc2c(c1)NC(=O)Cc1c-2[nH]c2ccc([N+](=O)[O-])cc12",7.16
"CHEMBL250386","COc1cc(NCc2cccnc2)n2ncc(Br)c2n1",5.85
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.7
"CHEMBL317964","Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",6.89
"CHEMBL594933","Cc1n[nH]c2cnc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12",7.19
"CHEMBL1940987","C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",8
"CHEMBL180814","CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(O[C@H]3CC[C@H](N)CC3)nc12",4.55
"CHEMBL408809","CCNC(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12",5.55
"CHEMBL197226","NC1=NONC1N1N=NC(c2n[nH]c(-c3ccncc3)n2)C1CN1CCCCC1",6.55
"CHEMBL2062581","CC(=O)Nc1ccc2[nH]cc(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1",6.6
"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
"CHEMBL495771","c1cc(-c2cnn3nc(N4CCOCC4)ccc23)nc(NC2CC2)n1",4.6
"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
"CHEMBL3736164","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccccc4)cc23)CC1",6.7
"CHEMBL489410","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(O)c21",7.26
"CHEMBL4291402","COc1cccc(OCc2cc(C)ccn2)c1-c1ccc2c(c1)CCNCC2",5.3
"CHEMBL4467668","Nc1ncccc1/N=C/c1ccnc(NC(=O)C2CC2)c1",7.15
"CHEMBL24073","O=c1sn(-c2ccccc2)c(=S)n1-c1ccccc1",5.1
"CHEMBL1738953","O=c1[nH]cc(-c2ccc(O)cc2)c2sc(-c3ccncc3)cc12",6.9
"CHEMBL1086174","CCCC(=O)Nc1n[nH]c2cc(-c3ccccc3)ccc12",5.89
"CHEMBL1095041","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(N)cc3)cc12",8.1
"CHEMBL7463","CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21",6.72
"CHEMBL1210236","N#Cc1cccc(-c2nc3c(Nc4ccccc4)ncnc3[nH]2)c1",7.58
"CHEMBL77217","CC(C)c1c(-c2ccc(Cl)cc2)[nH]c2nccnc12",6.12
"CHEMBL3410109","NC(=O)c1cnc(-c2ccnc(NC(=O)C3CC3)c2)cn1",7.52
"CHEMBL63915","COc1cccc(-n2ncc3c(N/N=C/c4ccc(CN(C)C)cc4)ncnc32)c1",8.3
"CHEMBL270262","COc1ccc(-c2ccc(/C=C3\SC(=S)NC3=O)o2)c([N+](=O)[O-])c1",5.25
"CHEMBL340259","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2ccccc21",6.66
"CHEMBL3401123","C[C@@H]1CN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@H](C)CO1",6.34
"CHEMBL1809107","O=c1[nH]cc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3ccncc3)cc12",6.3
"CHEMBL4210171","O=C1NC(=S)S/C1=C\c1cccc(OCCOc2ccc(Br)cc2)c1",5.45
"CHEMBL4437018","O=C(Nc1cc(-c2[nH]c(SCc3ccccc3)nc2-c2ccc(F)cc2)ccn1)C1CCCC1",6.18
"CHEMBL484685","Cn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc(C#CC3CC3)ccc21",7.79
"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",7.25
"CHEMBL178737","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2",8.89
"CHEMBL4169204","CN(C)C1Cn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)CN1C=O",8.8
"CHEMBL402541","O=C(O)COc1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1",7.89
"CHEMBL1099276","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@@H](CN)c3ccccc3)cc21",7.4
"CHEMBL593629","O=C(CBr)c1ccc(Br)s1",6
"CHEMBL77584","Oc1ccccc1-c1cc2[nH]ccnc-2n1",5.19
"CHEMBL260680","CN1CCC(CC(=O)Nc2n[nH]c3nc(-c4cccs4)c(Br)cc23)CC1",7.75
"CHEMBL181856","COc1ccc(-c2cc3c(NC(=O)N4CCCC4)ncnc3o2)cc1",5.71
"CHEMBL1957093","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)c(F)c1",6.4
"CHEMBL251601","Brc1cnn2c(NCc3cccnc3)cc(C3CCCNC3)nc12",6.75
"CHEMBL3652541","Cc1nc(Nc2n[nH]c3ncc(F)cc23)cc(C2CCC(F)(F)CC2)n1",7.7
"CHEMBL3891166","COc1ccnc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)c1F",5.68
"CHEMBL554082","Nc1nc(Nc2ccccc2)sc1C(=O)C1CC1",5.62
"CHEMBL1682851","COc1ccccc1[C@H]1CN(c2cc(-c3ccncn3)cc(=O)n2C)CCO1",6.08
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",8.05
"CHEMBL1630474","CSc1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1",6.07
"CHEMBL48082","Nc1nccc(-c2c[nH]c3ccccc23)n1",3.46
"CHEMBL77540","Cc1c(-c2ccc(OS(=O)(=O)N(C)C)cc2)[nH]c2nccnc12",6.3
"CHEMBL3828491","Cc1nc2ccccc2n1CC(=O)NNC(=O)Cc1ccc([N+](=O)[O-])cc1",6.69
"CHEMBL403948","CC(C)n1c(=O)n(-c2ccccc2)c2nc(Nc3ccccc3)ncc21",5.54
"CHEMBL404242","COC(=O)COc1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1",6.32
"CHEMBL254155","OC12CC3CC(C1)CC(n1nnc4cnc(N[C@H]5CC[C@H](O)CC5)nc41)(C3)C2",6.13
"CHEMBL4089159","COC(=O)C1=C(Nc2ccccc2Cl)O/C(=C\c2c[nH]c3ncccc23)C1=O",7.29
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.14
"CHEMBL1210175","c1ccc(Nc2ncnc3[nH]c(-c4ccccc4)nc23)cc1",7.8
"CHEMBL250509","Cn1cc(C2=C(c3cccc(OCCN)c3)C(=O)NC2=O)c2ccccc21",7.16
"CHEMBL4169102","COc1ccc2nc(Cl)c(/C=C3\SC(=O)NC3=O)cc2c1",5.45
"CHEMBL4174941","CN(C)c1ccccc1/C=C1\SC(=O)NC1=O",5.04
"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
"CHEMBL2386096","O=C1NC(=O)C(c2cn(CCO)c3ccc(F)cc23)=C1c1coc2ccccc12",8.32
"CHEMBL257993","Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2C)c1",4.72
"CHEMBL522760","COc1cccc2c(C3=C(c4cn(C)c5cc(Cl)c(F)cc45)C(=O)NC3=O)coc12",6.58
"CHEMBL191384","N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1",7.4
"CHEMBL3735459","O=C(O)CN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(Cl)c4Cl)cc23)CC1",7.4
"CHEMBL3093050","Cn1c(NCC(O)c2ccccc2)nc(-c2ccncc2)cc1=O",7.64
"CHEMBL497398","Oc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1",4.6
"CHEMBL399121","COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O",4.57
"CHEMBL430694","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cccc2ccccc12",7.51
"CHEMBL361231","CC(C)COc1cc(Nc2ccc(S(=O)(=O)N(C)C)cc2)n2ncc(C(C)C)c2n1",4.3
"CHEMBL336179","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCOCCn1cc2c2ccccc21",7.58
"CHEMBL181464","CN(C)C(=O)N1CCn2cc(C3=C(c4ccn5ncccc45)C(=O)NC3=O)c3cccc(c32)C1",7.42
"CHEMBL109944","COCCCn1cc(C2=C(c3ccccc3O)C(=O)NC2=O)c2cccnc21",7.35
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.47
"CHEMBL3401131","Cn1c(N2CCO[C@@H]3CCCC[C@H]32)nc(-c2ccncc2F)cc1=O",8.43
"CHEMBL66292","COc1cccc(-n2ncc3c(N/N=C/c4ccc(S(C)(=O)=O)cc4)ncnc32)c1",8.6
"CHEMBL259744","CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3ccccc3)cc12",7.66
"CHEMBL2347053","O=C1Nc2ccccc2/C1=C/c1c[nH]nc1-c1ccccc1[N+](=O)[O-]",7.89
"CHEMBL178851","O=C1NC(=O)C(c2cnc3cnccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2",8.06
"CHEMBL40439","c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",5.88
"CHEMBL1095038","CCCC(=O)Nc1n[nH]c2cc(-c3cc(F)cc(F)c3)ccc12",5.54
"CHEMBL351334","CN(C1=C(c2ccccc2)C(=O)NC1=O)c1ccccc1",5.58
"CHEMBL349810","COc1cccc(C2=C(Nc3ccc(Cl)c(C(=O)O)c3)C(=O)NC2=O)c1",7.07
"CHEMBL1093745","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccccc3)cc12",7.26
"CHEMBL1085920","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)nc3)ccc12",4.78
"CHEMBL1630477","N#Cc1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1",6.14
"CHEMBL3735445","CCc1ccc2[nH]nc(C(=O)NCC3CCN(CC(=O)O)CC3)c2c1",6.27
"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
"CHEMBL402324","Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1",5.7
"CHEMBL4286404","O=C(NCc1ccc(Cl)cc1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.48
"CHEMBL1938963","Cc1ccccc1-n1nncc1-c1ccncc1",5.2
"CHEMBL1096291","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCN)cc21",5.94
"CHEMBL2048660","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4F)nc23)cc1",8.7
"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
"CHEMBL3091534","COc1cnccc1-c1cc(=O)n(C)c(N2CCO[C@@H](c3ccc(F)cc3)C2)n1",6.1
"CHEMBL3091531","Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncc2F)cc1=O",8.13
"CHEMBL2022418","Cl.OCC/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1",6.22
"CHEMBL2024375","Br.FC(F)(F)c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2ccccc2)cc1",5.8
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.14
"CHEMBL288064","Ic1cccc(CSc2nnc(-c3ccncc3)o2)c1",6.1
"CHEMBL4293305","O=C(O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCNc1c2c(nc3ccccc13)CCCC2",6.57
"CHEMBL1957078","CNC(=O)C1CCC(CNC(=O)c2ncoc2-c2ccc(OC)cc2)CC1",6.5
"CHEMBL50498","Nc1nccc(-c2c[nH]c3cccc(O)c23)n1",5.89
"CHEMBL326971","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccccc1Cl",8
"CHEMBL65884","COc1cccc(-n2ncc3c(N/N=C/c4ccc(F)cc4)ncnc32)c1",8.1
"CHEMBL2391126","COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1",6.9
"CHEMBL3752684","NC1=NC(c2ccc(F)cc2)NC(=O)N1",4.83
"CHEMBL3699445","COc1cc(C2=C(c3cn(CCCNC(=O)C(N)CC(C)C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",6.68
"CHEMBL403640","Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cncnc4)no3)CC2)c(C)c1",5.52
"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
"CHEMBL3651966","C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1",5.89
"CHEMBL3410112","NC(=O)c1ccc(-c2ccnc(NC(=O)C3CC3)c2)nn1",6.85
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",7.64
"CHEMBL319467","NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1",7.4
"CHEMBL3091537","Cn1c(N2CCO[C@@H](c3ccc(C#N)cc3)C2)nc(-c2ccncn2)cc1=O",7.89
"CHEMBL4452731","COc1ccc(CNC(=O)Nc2nc3ccc(C(C)=O)cc3[nH]2)cc1",6.58
"CHEMBL2207938","O=C1CC(c2ccco2)Sc2ccccc2N1Cc1ccccc1",4.11
"CHEMBL48082","Nc1nccc(-c2c[nH]c3ccccc23)n1",4.83
"CHEMBL317150","CCc1cccc2c3c([nH]c12)-c1ccccc1NC(=O)C3",6.16
"CHEMBL2037482","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O",5.55
"CHEMBL4095689","CCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Br)ccc2n(C)c1=O",5.2
"CHEMBL4103963","CCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2n(CC)c1=O",5.32
"CHEMBL3828609","Cc1nc2ccccc2n1CC(=O)NNC(=O)Cc1ccccc1",6.98
"CHEMBL400239","Fc1ccccc1-c1cc(Nc2ccccc2)n2ncc(Br)c2n1",4.88
"CHEMBL4552628","Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12",6.82
"CHEMBL4526685","O=C1NC(=S)N/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1",6.47
"CHEMBL4082108","CCCCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.48
"CHEMBL573007","Cc1ccc(-c2ccc3occ(-c4ccc(F)cc4)c3c2)o1",6.96
"CHEMBL1957102","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(Cl)c2)cc1Cl",5.3
"CHEMBL2048661","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4cccs4)nc23)cc1",7.92
"CHEMBL1938402","c1ccc(Cn2cc(-c3ccc4nccnc4c3)nn2)cc1",5.02
"CHEMBL77697","N#Cc1ccc(-c2cc3[nH]ccnc-3n2)cc1",5.32
"CHEMBL272629","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cnccn1",7.6
"CHEMBL1210406","O=C(Nc1ncnc2[nH]c(-c3ccc4ccccc4c3)nc12)C1CC1",6.77
"CHEMBL4280203","O=C(NCc1ccccn1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.12
"CHEMBL1682842","COc1ccccc1CCNc1cc(-c2ccncn2)cc(=O)n1C",6.1
"CHEMBL2024360","Br.CCOC(=O)C/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1",5.16
"CHEMBL2024373","Br.CCCCC/N=c1\nc(-c2ccc(OC)cc2)n(-c2ccccc2)s1",6.52
"CHEMBL2024371","Br.COc1ccc(-c2n/c(=N\CCO)sn2-c2ccccc2)cc1",5.92
"CHEMBL3734911","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCC4CCCC(C)C4)CC3)c2c1",6.51
"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
"CHEMBL112483","Nc1nonc1-n1nnc(C(=O)NCc2ccncc2)c1CN1CCCCC1",5.03
"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
"CHEMBL4569903","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccc2c(c1)CCO2",6.99
"CHEMBL4582385","Cc1ncc(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",5.77
"CHEMBL3983434","COc1cc(C2=C(c3cn(CCN)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",6.71
"CHEMBL337642","O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCOCCn1cc2c2cccnc21",7.32
"CHEMBL3652547","Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc(C2CCOCC2)n1",7.52
"CHEMBL87706","O=C1NC(=O)/C(=C/c2ccc(O)cc2)S1",5.05
"CHEMBL318208","Cn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",6.4
"CHEMBL575138","COc1ccc2c(c1)-c1[nH]c3ccc(Br)cc3c1CC(=O)N2",7.82
"CHEMBL4474740","Cc1nc(-c2ccc(F)c(F)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.23
"CHEMBL2048685","COc1ccncc1NC(=O)c1ccnc2[nH]c(-c3ccncc3)nc12",8.7
"CHEMBL1650951","CC(C)(O)C(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1",8.52
"CHEMBL3398194","Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccc(F)cc21",6.69
"CHEMBL3911800","O=C1NC(=O)/C(=C/c2ccncc2)S1",5.85
"CHEMBL4174355","O=C1NC(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)S1",5.04
"CHEMBL4561980","Cc1nc(-c2ccccc2O)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.96
"CHEMBL4459001","N=C1NC(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S1",5.75
"CHEMBL552406","COc1ccc2c(c1)c(C1=C(n3ccc4ncccc43)C(=O)NC1=O)cn2CCCN(C)C",4.65
"CHEMBL3398200","C=CCn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccccc21",7.13
"CHEMBL92361","O=C(O)Cc1c2ccccc2n2c1[nH]c(=O)c1ccccc12",4.85
"CHEMBL572973","CSc1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",7.18
"CHEMBL1801631","Nc1ncnc2c1ncn2C(=O)CCl",4.87
"CHEMBL158559","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cccc(O)c1",6.63
"CHEMBL2207942","O=C1CC(c2cccs2)Sc2ccccc2N1",3.08
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.25
"CHEMBL3735613","CCOC(=O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)o1",6.58
"CHEMBL2207946","O=C1CC(c2cccs2)Sc2ccccc2N1Cc1ccccc1",4.32
"CHEMBL1241659","O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCCc1ccc(s1)CCCn1cc2c2cccnc21",7.44
"CHEMBL4208450","O=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc4ccccc4c3)c3ccccc3C2=O)cc1",5.22
"CHEMBL1834318","Nc1c(F)c(NCCNc2ccccn2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CCCC1",7.66
"CHEMBL4463440","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccncc1",8.45
"CHEMBL106072","O=C(CBr)c1ccc([N+](=O)[O-])cc1",5.7
"CHEMBL3828114","Cc1nc2ccccc2n1Cc1nnc(Nc2ccccc2Br)s1",6.72
"CHEMBL3410103","NC(=O)c1ccc(-c2ccnc(NC(=O)C3CC3)c2)cn1",7.05
"CHEMBL359554","c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1",7.5
"CHEMBL397771","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCc1cc(nc(N3CCCC3)c1)CCCn1cc2c2ccccc21",7.96
"CHEMBL257188","O=C(O)c1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3)n2)cc1",6.82
"CHEMBL253740","O=C(O)c1ccc(Nc2ncc3c(Cl)nn(-c4ccccc4)c3n2)cc1",6.75
"CHEMBL256987","O=C(O)c1ccc(Nc2ncc(-c3ccncc3)c(Nc3ccccc3)n2)cc1",6.27
"CHEMBL1669588","O=C1OCC(Cc2ccc(O)c(O)c2)=C1c1cc(O)cc(O)c1",5.65
"CHEMBL4287006","O=C(NCc1ccccc1F)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.7
"CHEMBL1630482","COc1ccc(Nc2nnc(-c3ccc(Cl)cc3)o2)cc1",6.27
"CHEMBL560585","Cn1cc(C2=C(c3nn(CCCO)c4ncccc34)C(=O)NC2=O)c2ccccc21",5.96
"CHEMBL2064515","N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1",6.5
"CHEMBL4746226","CC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)c1",5.66
"CHEMBL4793635","Cc1ccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)cc1",5.34
"CHEMBL4633141","O=C(NC1CCOC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",6.89
"CHEMBL4755445","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2c(F)cccc2F)CC1",8.3
"CHEMBL187081","COc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1",8
"CHEMBL1957100","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)nc1Cl",6.4
"CHEMBL4518273","Cc1nc(-c2ccc3c(c2)OCO3)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.33
"CHEMBL183038","O=C(Nc1ncnc2oc(-c3ccccc3)cc12)C1CCCC1",7.64
"CHEMBL464381","CC1=C(O)[C@@H](C/C(C)=C/CCC(C)/C=C/C=C(\C)CCCc2ccoc2)OC1=O",5.72
"CHEMBL3736223","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccc(C)nc4)cc23)CC1",7.19
"CHEMBL302969","COc1cccc(-n2ncc3c(N/N=C(\C)c4ccncc4)ncnc32)c1",7.2
"CHEMBL1957231","COc1ccc(-c2ocnc2C(=O)NCc2ccn3ccnc3c2)cc1Cl",6.2
"CHEMBL4633136","O=C(NC1CCS(=O)(=O)C1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.85
"CHEMBL4098364","COc1ccc2c(-c3ccnc(N)c3)c[nH]c2c1",4.9
"CHEMBL3928145","Nc1ncc(-c2nc(N3CCOCC3)ccc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1C[C@@H]2CC[C@H](C1)[C@H]2N",5
"CHEMBL4639781","Fc1ccccc1-n1cc(CSc2nnc(Cn3c(C(F)(F)F)nc4ccccc43)o2)nn1",6.57
"CHEMBL4796437","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccccc2)CC1",7.72
"CHEMBL1940980","C[C@H]1COc2c(NCCCn3cccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",7.8
"CHEMBL495751","CCN(CC)CCNC(=O)c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1",7.7
"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
"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
"CHEMBL3892099","CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(N4CCOCC4)cc4ccccc34)cnc2N)CC1",5.51
"CHEMBL3661029","Fc1cnc2[nH]nc(Nc3cc(C(F)(F)F)cc(-c4ccccc4Cl)n3)c2c1",7.3
"CHEMBL4483032","NC(=O)c1nc(C2CC2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",8.52
"CHEMBL1774404","CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@H]3COC(=O)C3)[C@]12C",5.52
"CHEMBL3673983","Cc1[nH]nc2c1[C@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2",6.63
"CHEMBL4095848","C[C@@H]1CN(c2cccc(F)c2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",9.3
"CHEMBL4088266","CCOc1ccccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl",7.7
"CHEMBL4099428","Cl.Cn1c(N2CCNC(c3ccc(Br)cc3)C2)nc(-c2ccncc2)cc1=O",7.66
"CHEMBL4758751","COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)Nc5ccc(C(C)=O)cc5)CO[C@H]34)n2)cc1",6.38
"CHEMBL1518160","O=C(O)CCC(=O)N1N=C(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1c1ccco1",4.86
"CHEMBL4207133","CSc1cc(-c2ccccc2)nc2[nH]nc(N)c12",4.89
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.38
"CHEMBL361894","c1cnn2ncc(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c2c1",9
"CHEMBL4633727","O=C(NC1CCOCC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.66
"CHEMBL3969156","COc1cc(C2=C(c3cn(CCO)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",8.52
"CHEMBL1077218","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccoc3)cc12",7.96
"CHEMBL3827901","Cc1nc2ccccc2n1CC(=O)NNC(=O)Cc1ccc(Cl)cc1",6.88
"CHEMBL3949218","COc1ccc(/C=C2\S/C(=N\Cc3ccccc3)NC2=O)cc1[N+](=O)[O-]",8.68
"CHEMBL4790790","COc1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)cc1",4.81
"CHEMBL4756424","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCc1cn(CCNc2c3c(nc4cc(Cl)ccc24)CCCC3)nn1",7.58
"CHEMBL3931871","O=C(NCC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1n[nH]c2ccccc12",5.14
"CHEMBL3735500","COC(=O)c1coc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)n1",5.29
"CHEMBL3735779","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4nc(C(=O)O)cs4)CC3)c2c1",7.3
"CHEMBL3651854","Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCN(C)CC1",5.37
"CHEMBL2048681","COc1cccc(-c2nc3c(C(=O)Nc4cnccc4C)ccnc3[nH]2)c1",8.52
"CHEMBL4785004","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccc(OC)cc35)CCCC4)c2)nc1OCC1CC1",7.41
"CHEMBL160586","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(Cl)c(C(=O)O)c1",7.55
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.7
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.94
"CHEMBL1738951","O=c1[nH]ccc2oc(-c3ccncc3)cc12",6.9
"CHEMBL1834121","CC(C)OCCCNc1c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F",6.96
"CHEMBL3735613","CCOC(=O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)o1",6.58
"CHEMBL4097431","COc1cccc(C2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCN2)c1.Cl",8.17
"CHEMBL1201279","[Zn]",4.82
"CHEMBL4096472","COc1ccc(C2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCN2)cc1.Cl",8.46
"CHEMBL2048674","O=C(Nc1cccnc1)c1ccnc2[nH]c(-c3ccsc3)nc12",7.89
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.82
"CHEMBL3787112","Nc1ncnc2c1c(-c1cccc(O)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1",5.75
"CHEMBL364370","Fc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1F",8
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL4279439","CCCN(C(=O)Nc1cccc(C(=O)O)c1)C1CCc2nc(NCc3ccc(C(=O)O)cc3)sc2C1",4.94
"CHEMBL3736396","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccccc4C)cc23)CC1",6.24
"CHEMBL3735293","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCC(=O)O)CC3)c2c1",6.16
"CHEMBL3735522","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cncc(OC)c4)cc23)CC1",7.58
"CHEMBL4076186","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl",7.36
"CHEMBL4635819","Cc1ccc(-n2cc(CSC3=NC(c4ccccc4)CC(=O)N3C)nn2)cc1C",7.09
"CHEMBL1682853","Cn1c(N2CCCC(c3ccccc3)C2)cc(-c2ccncn2)cc1=O",5.33
"CHEMBL405759","Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1",7.52
"CHEMBL111620","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ncc(C(F)(F)F)cc1Cl",7.58
"CHEMBL3652545","Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc(C2CCCCC2)n1",8.22
"CHEMBL3734853","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccnc4OC)cc23)CC1",5.85
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.4
"CHEMBL3647956","N#Cc1sc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cn3nc(C(=O)NCC(=O)O)cc23)nc1N",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
"CHEMBL3966595","Nc1ncc(-c2nc(N3CCOCC3)cc3ccccc23)nc1C(=O)Nc1ncccc1N1CCC(N)CC1",5.47
"CHEMBL4087584","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2n(Cc2ccccc2)c1=O",5.22
"CHEMBL4456961","COc1ccccc1-c1nc(C(N)=O)[nH]c1-c1ccnc(NC(=O)C2CC2)c1",6.58
"CHEMBL326705","Nc1nonc1-n1nnc(-c2n[nH]c(-c3ccncc3)n2)c1CN1CCCCC1",6.55
"CHEMBL4643095","NCCCn1cc(C2=C(c3cccc4ccccc34)C(=O)NC2=O)c2cccnc21",7.51
"CHEMBL4070626","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1C(C)=O",5.82
"CHEMBL4532931","COc1ccc(CNC(=O)Nc2nc3ccc(C(=O)CBr)cc3s2)cc1",6.11
"CHEMBL4442366","CC(=O)/N=C1/NC(=O)/C(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)S1",5.43
"CHEMBL2180881","COc1cc(C2=C(c3c[nH]c4cccnc34)C(=O)NC2=O)cc(OC)c1OC",6.67
"CHEMBL4777926","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCc1cn(-c2c3c(nc4ccccc24)CCCC3)nn1",7.08
"CHEMBL4440139","O=C1Nc2ccccc2C12CC2c1ccccn1",5.91
"CHEMBL3652549","Cc1cc(Nc2c[nH]c3ncc(F)cc23)nc(C23CC4CC(CC(C4)C2)C3)n1",7.7
"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
"CHEMBL4849247","COC(=O)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12",7.15
"CHEMBL304339","C(=N/Nc1ncnc2c1cnn2-c1ccccn1)\c1ccncc1",5.9
"CHEMBL4127319","O=C(O)c1ccc(-c2ccnc(Nc3cccc(-c4ccccc4)c3)n2)cc1",6.4
"CHEMBL4798419","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1",7.21
"CHEMBL4795876","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2cccc(F)c2)CC1",7.58
"CHEMBL4076026","CCCCCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.72
"CHEMBL4283652","CCCN(C(=O)Nc1cccc(C(=O)O)c1)C1CCc2nc(NC(=O)Nc3cccc(C(=O)O)c3)sc2C1",5.82
"CHEMBL4293418","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2",7.01
"CHEMBL4204286","O=C1NC(=O)N(c2ccccc2)/C1=C/Nc1ccc(C(=O)O)cc1",5.46
"CHEMBL4173598","O=C1NC(=O)/C(=C/c2cc3ccccc3nc2Cl)S1",5.21
"CHEMBL3982723","CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)CC1",5.51
"CHEMBL140061","O=C(CBr)c1ccc(Cl)cc1",6
"CHEMBL347632","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(C(=O)O)c1",6.73
"CHEMBL4743208","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccc(Br)cc1",5.51
"CHEMBL4787876","CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc(-c6ccccc6)c[nH]5)cc4)oc23)CC1",6.45
"CHEMBL2386747","COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1",6.66
"CHEMBL261720","Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F",6.68
"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
"CHEMBL4076038","COC(=O)N1CCN(c2nc(-c3ccncn3)cc(=O)n2C)[C@H](C)C1",7.16
"CHEMBL2177142","COc1cc(C2=C(c3c[nH]c4ccncc34)C(=O)NC2=O)cc(OC)c1OC",7.3
"CHEMBL4279152","CCN(CC)C(=O)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.05
"CHEMBL4287074","CC(C)(C)NC(=O)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.32
"CHEMBL4207719","O=C1NC(=O)N(c2ccccc2)/C1=C/Nc1ccc([N+](=O)[O-])cc1",5.63
"CHEMBL4750854","O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(C4CCCC4)n3)CO[C@H]12",4.92
"CHEMBL3828098","Cc1nc2ccccc2n1CC(=O)NNC(=O)Cc1cc2ccccc2[nH]1",6.87
"CHEMBL4785368","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccc(F)c(Cl)c1",4.72
"CHEMBL4166095","O=C(/C=C/c1ccc(O)c(O)c1)c1cccnc1",4.61
"CHEMBL1231352","CN(C)c1nc2ccc1CCCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2",8.52
"CHEMBL4748993","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC1CCN(Cc2ccccc2F)CC1",7.82
"CHEMBL4791089","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccc(Cl)cc2)CC1",7.35
"CHEMBL3828350","Cc1nc2ccccc2n1Cc1nnc(Nc2ccc(Br)cc2)s1",6.76