"Molecule ChEMBL ID","Smiles","pIC50"
"CHEMBL69588","COc1cccc(-n2ncc3c(N/N=C/c4cccc(N)c4)ncnc32)c1",8
"CHEMBL1093746","CCCC(=O)Nc1n[nH]c2cc(-c3ccccc3)c(-c3ccccc3)cc12",5.76
"CHEMBL1086427","CCCC(=O)Nc1n[nH]c2c(F)c(Cl)c(-c3ccccc3)cc12",8.22
"CHEMBL178766","O=C1NC(=O)C(c2cncc3ccoc23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2",9.1
"CHEMBL400745","O=C(NCCc1ccccc1)c1ccc(O)c2[nH]c(-c3ccc(Cl)cc3Cl)nc12",6
"CHEMBL1164526","CN1CCN(c2ccc(NC(=O)c3ccc4c(c3)/C(=C3/Nc5ccccc5C3=O)C(=O)N4)cc2)CC1",7
"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
"CHEMBL1088618","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3Cl)ccc12",7.26
"CHEMBL570580","CCc1cc2c(c3cc(OC)c(OC)cc13)C(=O)NC2=O",7.04
"CHEMBL2391125","COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c(C#N)c1",7.5
"CHEMBL333829","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cccs1",7.51
"CHEMBL3093042","O=c1cc(-c2ccncc2)nc(CCCc2ccccc2)[nH]1",6.3
"CHEMBL2334789","O=C1CC(c2ccccc2)Sc2ccccc2N1Cc1ccccc1Br",4.13
"CHEMBL260577","NC(c1ccc(Cl)cc1)C1CCN(c2ccnc3[nH]ccc23)CC1",5.7
"CHEMBL260000","NCC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",6.35
"CHEMBL1834114","Nc1c(F)c(NCCCc2ccccc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",7.35
"CHEMBL578628","CCS(=O)(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",7.42
"CHEMBL1801626","N#Cc1cccc(C(=O)CBr)c1",6
"CHEMBL2386274","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(CCOC(C)(C)C)c21",6.83
"CHEMBL3735220","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCCN(C)C)CC3)c2c1",5.77
"CHEMBL4073799","N=C1N[C@H]2c3c([nH]c(Br)c3Br)C(=O)C3CCC[C@@]32N1",5.52
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",7
"CHEMBL103421","CCN1CCOCCN(CC)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1",7.51
"CHEMBL451857","Fc1cccc(CNc2nnc(-c3ccc4c(c3)CCO4)o2)c1",6.48
"CHEMBL2386104","COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21",7.08
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.7
"CHEMBL257980","Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2nc(-c3cncnc3)no2)CC1",5.46
"CHEMBL24494","Cn1sc(=O)n(-c2cccc(Br)c2)c1=O",5.4
"CHEMBL24537","Cn1sc(=O)n(-c2ccc(Cl)cc2)c1=O",5.4
"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
"CHEMBL574613","CC[S@+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",7.7
"CHEMBL1080932","Cn1cc(C2=C(N3CCOCC3)C(=O)NC2=O)c2ccccc21",5.09
"CHEMBL1081616","COc1cccc(C2=C(c3cn(C)c4cc(F)ccc34)C(=O)NC2=O)c1",7.51
"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
"CHEMBL3735579","COC(=O)c1csc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)n1",5.67
"CHEMBL206109","NS(=O)(=O)c1ccc(Nc2cc(OCC3CCCCC3)nc3ncnn23)cc1",4.54
"CHEMBL3828352","Cc1nc2ccccc2n1Cc1nnc(NC2CCCCC2)s1",6.39
"CHEMBL2022415","Br.OCC/N=c1\nc(-c2cccc3ccccc23)n(-c2ccccc2)s1",6.52
"CHEMBL3961252","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1ccccc1",6.61
"CHEMBL1682840","Cn1c(N2CCOCC2)cc(-c2ccncn2)cc1=O",6.63
"CHEMBL3763318","COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(C)cc2)ccc1O",5.68
"CHEMBL3765711","O=C(/C=C/c1ccc(OCc2cc(F)cc(F)c2)cc1)CC(=O)/C=C/c1ccc(OCc2cc(F)cc(F)c2)cc1",5.01
"CHEMBL143273","O=C(CCl)c1c(Br)sc(Cl)c1Cl",5.7
"CHEMBL2386108","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccnc21",7.75
"CHEMBL2163999","N[C@H]1CC[C@H](Nc2cc(Nc3ccc(F)c(Cl)c3)n3nccc3n2)CC1",4.64
"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
"CHEMBL115875","NNC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1",5.02
"CHEMBL3298402","CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(-c3ccncc3)cn21",5.34
"CHEMBL403233","O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@@H]21",5
"CHEMBL380946","CCCCNC(=O)N1Cc2n[nH]c(NC(=O)[C@@H](C)c3ccc4ccccc4c3)c2C1",7.3
"CHEMBL4215567","CC(=O)Oc1[nH]c2ccccc2c1-c1ccc(C)cc1",4.3
"CHEMBL4290903","COc1ccc(CNC(=O)c2ccc(C3CC(=O)N(Cc4ccccc4[N+](=O)[O-])c4ccccc4S3)cc2)cc1",4.57
"CHEMBL2177142","COc1cc(C2=C(c3c[nH]c4ccncc34)C(=O)NC2=O)cc(OC)c1OC",7.4
"CHEMBL261659","O=C(Nc1n[nH]c2cc(-c3ccc4[nH]ccc4c3)ccc12)C1CC1",7.38
"CHEMBL2064535","N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1",6.73
"CHEMBL2180881","COc1cc(C2=C(c3c[nH]c4cccnc34)C(=O)NC2=O)cc(OC)c1OC",6.67
"CHEMBL362558","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2",9.05
"CHEMBL318522","O=C(Nc1n[nH]c2cc(-c3cccs3)ccc12)C1CC1",6.67
"CHEMBL323012","CCN(CC)Cc1c(C(=O)NCCc2ccncc2)nnn1-c1nonc1N",4.93
"CHEMBL258483","O=C(Nc1n[nH]c2ncc(-c3ccccc3)cc12)C1CCCC1",8.3
"CHEMBL261690","O=C(Nc1n[nH]c2nc(-c3nccs3)c(Br)cc12)C1CC1",7
"CHEMBL408564","O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CC1",8.15
"CHEMBL408019","O=C(Nc1n[nH]c2nc(-c3cccc(O)c3)ccc12)C1CC1",7.92
"CHEMBL261549","CCCC(=O)Nc1n[nH]c2cnc(-c3ccccc3)cc12",8.15
"CHEMBL1761791","Nc1nc(Nc2cccnc2)sc1C(=O)c1ccccc1F",7.35
"CHEMBL3185148","Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]",9.22
"CHEMBL523747","COc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1",4.6
"CHEMBL349540","COc1ccccc1C1=C(Nc2ccc(SC)cc2)C(=O)NC1=O",6.96
"CHEMBL1086640","CCCC(=O)Nc1n[nH]c2cc(C(F)(F)F)ccc12",6.71
"CHEMBL26501","CN(C)C[C@H]1CCn2c(c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)C1",7.7
"CHEMBL4519366","Cc1ccc(-c2ccc(/C=C3/SC(=N)NC3=O)o2)cc1Cl",5.84
"CHEMBL336961","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1",7.75
"CHEMBL359808","CN(C)CCCn1nc(C2=C(c3cn(-c4cncc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21",5.89
"CHEMBL524901","c1cnn2ncc(-c3ccnc(NCCCN4CCOCC4)n3)c2c1",4.5
"CHEMBL347134","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.04
"CHEMBL350702","O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cccc(C(=O)O)c1",6.87
"CHEMBL258701","CCCC(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12",7.25
"CHEMBL261596","CC(C)C(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12",7.72
"CHEMBL418690","COc1cccc(-n2ncc3c(N/N=C/c4ccc(S(=O)(=O)NCCN(C)C)cc4)ncnc32)c1",8
"CHEMBL1081261","Cn1cc(C2=C(N(C(=O)OC(C)(C)C)c3ccccc3)C(=O)NC2=O)c2ccccc21",5.51
"CHEMBL3647953","Cc1nc(C)n2nc(-c3ccccc3)nc(NCCNc3ccc(C#N)cn3)c12",6.51
"CHEMBL402228","COc1ccccc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1",4.64
"CHEMBL1834119","Nc1c(F)c(NCCc2ccncc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",7
"CHEMBL1834326","CC1(C)COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",7.31
"CHEMBL2386109","COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccnc21",7.24
"CHEMBL77066","COc1ccc(-c2cc3[nH]ccnc-3n2)cc1",5.96
"CHEMBL233554","CN(C)CCNS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=N)NC3=O)o2)cc1",6.29
"CHEMBL1957097","O=C(NCc1ccncc1)c1ncoc1-c1ccc(Oc2ccccc2)c(Cl)c1",4.5
"CHEMBL2334794","O=C(CN1C(=O)CC(c2ccccc2)Sc2ccccc21)c1cccc(Cl)c1",4.42
"CHEMBL3093047","Cn1c(OCCc2ccccc2)nc(-c2ccncc2)cc1=O",6.7
"CHEMBL186290","Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1=O)cn3CCN(C(=O)N1CCCCC1)C2",8.28
"CHEMBL402325","O=C(NCCCN1CCN(c2ccccc2F)CC1)c1nc(-c2cccnc2)no1",5.83
"CHEMBL78165","Cc1c(-c2ccc(Cl)cc2)[nH]c2nccnc12",5.77
"CHEMBL593813","Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c(Cl)[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1",6.52
"CHEMBL175845","CN1CCN(CCCn2nc(C3=C(c4cn(-c5ccc6ccccc6c5)c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1",5.92
"CHEMBL40021","Clc1cccc(CSc2nnc(-c3ccncc3)o2)c1",6.09
"CHEMBL361007","O=C1NC(=O)C(c2cnc3cnccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2",7.96
"CHEMBL160937","O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cccc(O)c1",6.43
"CHEMBL302048","COc1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1",7.5
"CHEMBL1802963","Nc1nccc(-c2c[nH]c3c(Br)cccc23)n1",4.65
"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
"CHEMBL263907","CCCC(=O)Nc1n[nH]c2ncc(-c3cccc(F)c3)cc12",7.7
"CHEMBL1084692","Cc1ccc(-c2ccc3c(NC(=O)CCC(=O)O)n[nH]c3c2)cc1",4.77
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",6.64
"CHEMBL2386272","Cn1cc(C2=C(c3cnc4ccccn34)C(=O)NC2=O)c2cc(Br)ccc21",9.06
"CHEMBL2386097","O=C1NC(=O)C(c2cn(CCCO)c3ccc(F)cc23)=C1c1coc2ccccc12",7.82
"CHEMBL1801622","N#Cc1ccc(C(=O)CBr)cc1",5.82
"CHEMBL3736476","COC(=O)c1coc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)n1",6.44
"CHEMBL4476724","O=C(Nc1cc(-c2[nH]c(Cc3ccccc3)nc2-c2ccc(F)cc2)ccn1)C1CC1",7.23
"CHEMBL4474903","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.76
"CHEMBL356459","O=C(CCl)c1cc(Cl)sc1Cl",5.3
"CHEMBL257577","O=C(O)c1ccc(Nc2ncc3nnn(C45CC6CC(CC(C6)C4)C5)c3n2)cc1",7.12
"CHEMBL256139","Cn1c(=O)n(-c2ccccc2)c2nc(Nc3ccccc3)ncc21",5.77
"CHEMBL254758","Cc1cc(C)cc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c1",6.05
"CHEMBL3410093","COc1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1C(N)=O",7.52
"CHEMBL2062564","CC(=O)Nc1ccc2cnn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1",6.16
"CHEMBL3091546","Cn1c(N2CCOC(c3ccccc3)C2)nc(-c2ccncc2)cc1=O",7.29
"CHEMBL559472","Cn1cc(C2=C(c3cn(CCCn4ccnc4)c4ccccc34)C(=O)NC2=O)c2ncccc21",6.18
"CHEMBL38043","COc1ccc(/C=C2\NC(=O)NC2=O)cc1",4.85
"CHEMBL52551","SC1=Nc2ccccc2-c2[nH]c3ccc(Br)cc3c2C1",5.7
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",7.11
"CHEMBL119989","CC(=O)/C=C/c1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2",5.85
"CHEMBL258029","Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cncnc4)no3)C(C)C2)c1",5.58
"CHEMBL255284","Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c(C)c1",5.84
"CHEMBL427726","Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)cc1C",4.8
"CHEMBL403856","O=C1CN(c2ccccc2)c2nc(Nc3ccc(C(=O)O)cc3)ncc2N1",5.46
"CHEMBL4077867","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1Cc1ccccc1.Cl",6.66
"CHEMBL2064522","c1cc(-c2nnn[nH]2)ccc1CSc1nnc(-c2ccc3c(c2)OCO3)o1",6.76
"CHEMBL2064531","c1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1",6.75
"CHEMBL470167","COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1Cl",7.89
"CHEMBL3410097","O=C1NCCOc2cc(-c3ccnc(NC(=O)C4CC4)c3)ccc21",8.33
"CHEMBL2435286","Cn1cc(-c2nc(-c3c[nH]c4ncccc34)cs2)c2cc(F)ccc21",4.38
"CHEMBL4073198","COCCn1cc(NC(=O)c2csc(-c3nncn3C(C)C)n2)cn1",6.34
"CHEMBL4104714","Cn1c(N2CCNC(c3ccc(Cl)cc3)C2)nc(-c2ccncn2)cc1=O",8.77
"CHEMBL4090743","Cc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl",7.62
"CHEMBL362814","CN(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",8.8
"CHEMBL2391098","N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",7.25
"CHEMBL4160653","COc1ccc2c(c1)c(/C=C1\SC(=O)NC1=O)cn2C",5.26
"CHEMBL345801","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cccc(Cl)c1",7.16
"CHEMBL4632671","COc1ccc(C2=C(Nc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)C(=O)NC2=O)cc1",6.72
"CHEMBL333066","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cc(I)ccc2N1",5.38
"CHEMBL330398","COc1cccc2c1NC(=O)Cc1c-2[nH]c2ccc(Br)cc12",4.8
"CHEMBL2386099","NCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)ccc21",7.39
"CHEMBL325403","COc1ccc2c(c1)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2",7.66
"CHEMBL26241","CCn1sc(=O)n(Cc2ccccc2)c1=O",5.16
"CHEMBL4064936","Cl.Cn1c(N2CCNC(c3cccc(F)c3)C2)nc(-c2ccncn2)cc1=O",7.92
"CHEMBL4075400","Cl.Cn1c(N2CCNC(c3ccc(C#N)cc3)C2)nc(-c2ccncc2)cc1=O",7.82
"CHEMBL1940909","Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CCN2",6.26
"CHEMBL1957955","O=C(NCCCn1cnc(Cl)c1Cl)c1ccc(O)c2[nH]c(-c3ccc(Cl)cc3Cl)nc12",8.22
"CHEMBL4076883","Cl.Cn1c(N2CCN[C@H](c3ccc(Cl)cc3)C2)nc(-c2ccncn2)cc1=O",7.58
"CHEMBL4069785","Cn1c(N2CCNC(c3ccc(F)cc3)C2)nc(-c2ccncc2)cc1=O",7.75
"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
"CHEMBL2391128","O=[N+]([O-])c1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1",6.79
"CHEMBL4101984","C[C@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1Cc1ccccc1",6.11
"CHEMBL67799","COc1cccc(-n2ncc3c(N/N=C/c4ccc(F)c(F)c4)ncnc32)c1",7.8
"CHEMBL1957080","CNC(=O)c1ccc(CNC(=O)c2ncoc2-c2ccc(OC)cc2)cc1",6.6
"CHEMBL4647289","CN1C(=O)CC(c2ccccc2)N=C1SCc1cn(-c2ccccc2F)nn1",6.91
"CHEMBL249530","Brc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12",6.24
"CHEMBL432684","O=C1NC(=O)/C(=C/c2ccc(O)cc2)N1",4.86
"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",4.91
"CHEMBL76559","c1c[nH]c2cc(-c3ccsc3)nc-2n1",6.1
"CHEMBL1957097","O=C(NCc1ccncc1)c1ncoc1-c1ccc(Oc2ccccc2)c(Cl)c1",6.1
"CHEMBL40004","Clc1ccccc1CSc1nnc(-c2ccncc2)o1",4.92
"CHEMBL26241","CCn1sc(=O)n(Cc2ccccc2)c1=O",5.15
"CHEMBL561066","O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCn2ccnc2)c2ccc(Br)cc12",6.85
"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
"CHEMBL50498","Nc1nccc(-c2c[nH]c3cccc(O)c23)n1",5.89
"CHEMBL559241","CN(C)CCCn1cc(C2=C(n3ccc4ncccc43)C(=O)NC2=O)c2ccc(F)cc21",4.91
"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
"CHEMBL3091533","Cc1cnccc1-c1cc(=O)n(C)c(N2CCO[C@@H](c3ccc(F)cc3)C2)n1",5.61
"CHEMBL1801612","O=C(CN1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1",4
"CHEMBL1682847","COc1ccccc1CCN(C)c1cc(-c2ccncn2)cc(=O)n1C",5.77
"CHEMBL326688","CN(C)CCCn1cc(C2=C(c3cccc4ccccc34)C(=O)NC2=O)c2cccnc21",6.85
"CHEMBL110000","CCn1cc(C2=C(c3cn(CCCO)c4ncccc34)C(=O)NC2=O)c2cccnc21",7.19
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",7
"CHEMBL325353","Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccncc2)c1CN1CCCCC1",7
"CHEMBL495771","c1cc(-c2cnn3nc(N4CCOCC4)ccc23)nc(NC2CC2)n1",4.6
"CHEMBL4066679","CCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Cl)ccc2n(CC)c1=O",5.03
"CHEMBL3735506","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(F)c4F)cc23)CC1",6.62
"CHEMBL521774","COc1ccc2c(C3=C(c4cn(C)c5cc(Cl)c(F)cc45)C(=O)NC3=O)coc2c1",6.06
"CHEMBL2037482","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O",5.52
"CHEMBL1077213","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(CC)cc3)cc12",7.92
"CHEMBL1082236","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)c(O)c3)ccc12",7.57
"CHEMBL4467668","Nc1ncccc1/N=C/c1ccnc(NC(=O)C2CC2)c1",7.15
"CHEMBL1738953","O=c1[nH]cc(-c2ccc(O)cc2)c2sc(-c3ccncc3)cc12",6.9
"CHEMBL1086174","CCCC(=O)Nc1n[nH]c2cc(-c3ccccc3)ccc12",5.89
"CHEMBL332575","O=C1NC(=O)c2c1c1c3ccccc3ccc1c1[nH]c3ccccc3c21",5.36
"CHEMBL77469","c1ccc(Cc2c(-c3ccccc3)[nH]c3nccnc23)cc1",6
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL3661032","Cc1cc(-c2ccccc2Cl)nc(Nc2n[nH]c3ncc(F)cc23)c1C",6.52
"CHEMBL3401123","C[C@@H]1CN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@H](C)CO1",6.34
"CHEMBL458636","CCOC(=O)Cn1sc(=O)n(-c2cccc(C(=O)OCC)c2)c1=O",6.33
"CHEMBL1809110","O=c1[nH]cc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3cn[nH]c3)cc12",7.9
"CHEMBL464381","CC1=C(O)[C@@H](C/C(C)=C/CCC(C)/C=C/C=C(\C)CCCc2ccoc2)OC1=O",5.72
"CHEMBL2391102","CC(=O)Nc1cc(-c2nnc(SCc3ccc(-c4ccccc4C#N)cc3)o2)ccn1",7.77
"CHEMBL253956","O=C1OC(Nc2ncc3nnn(-c4ccccc4)c3n2)c2ccccc21",7.64
"CHEMBL604712","CC(C)(C)C(=O)N1Cc2c(NC(=O)c3cc(F)cc(F)c3)n[nH]c2C1(C)C",5.44
"CHEMBL3091545","Cn1c(NCC(=O)c2ccccc2)nc(-c2ccncc2)cc1=O",8.05
"CHEMBL1095624","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CCN)cc21",5.4
"CHEMBL1164177","Cn1cncc1CNC(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1",6.27
"CHEMBL596364","OC(CCl)c1sc(Br)c(Br)c1Br",4.12
"CHEMBL406644","O=C(Nc1n[nH]c2nc(-c3nccs3)c(Br)cc12)C1CCCC1",7.8
"CHEMBL251885","COCCn1cc(-c2ccnc(Nc3cccc(OC)c3)n2)c2cccnc21",5.66
"CHEMBL444160","O=c1ccc2nccc3c4ccc(O)cc4n1c23",5.17
"CHEMBL1801623","N#Cc1ccc(C(=O)C(Br)Br)cc1",5.82
"CHEMBL3673984","COc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C)c21",7.21
"CHEMBL250183","CCOC(=O)c1cc(NCc2cccnc2)n2ncc(Br)c2n1",6.1
"CHEMBL383104","CCCCNC(=O)N1Cc2n[nH]c(NC(=O)Cc3ccc(N4CCCC4)cc3)c2C1",6.52
"CHEMBL367150","CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Cl)cnn23)cc1",5.29
"CHEMBL334031","O=C1Cc2c([nH]c3ccc(Cl)cc23)-c2sccc2N1",6.4
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",8.05
"CHEMBL559559","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(Cl)cc4Cl)nc23)cc1",7.52
"CHEMBL1957099","COc1ncc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl",7.2
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.27
"CHEMBL105712","O=C(CCl)c1ccccc1",4.3
"CHEMBL4290039","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2",7.75
"CHEMBL2024361","Br.OCC/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1",5.7
"CHEMBL28","O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12",5.72
"CHEMBL2334799","CCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCP(=O)(O)O)C(=O)N1CCC[C@@H]1C(=O)O",4.4
"CHEMBL4174941","CN(C)c1ccccc1/C=C1\SC(=O)NC1=O",5.04
"CHEMBL1957942","Cc1ccc(S(=O)(=O)Nc2ccc(CCNC(=O)c3ccc(O)c4[nH]c(Cc5ccccc5)nc34)cc2)cc1",5.55
"CHEMBL1957954","O=C(NCCCn1ccnc1)c1ccc(O)c2[nH]c(-c3ccc(Cl)cc3Cl)nc12",7.82
"CHEMBL563121","Cn1cc(C2=C(c3nn(CCCN4CCCCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",5.58
"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
"CHEMBL1087499","CN(C)c1nc2ccc1CCCN1C=C(C3=C(C(=O)NC3=O)c3cn(c4ccccc34)CCC2)N2C=CC=CC12",8.15
"CHEMBL3735459","O=C(O)CN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(Cl)c4Cl)cc23)CC1",7.4
"CHEMBL3120496","O=c1ccc2nccc3c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4n1c23",4.94
"CHEMBL3093045","CCCn1c(CCCc2ccccc2)nc(-c2ccncc2)cc1=O",5.01
"CHEMBL178945","CN(C)CCCn1nc(C2=C(c3cn(-c4cccs4)c4ccccc34)C(=O)NC2=O)c2ccccc21",6.43
"CHEMBL197077","NC1=NONC1N1N=NC(C(=O)N/N=C/c2ccncc2)C1CN1CCCCC1",7
"CHEMBL401056","Brc1cnn2c(NCc3cccnc3)cc(C3CC3)nc12",5.95
"CHEMBL2391119","COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1",7.12
"CHEMBL109944","COCCCn1cc(C2=C(c3ccccc3O)C(=O)NC2=O)c2cccnc21",7.35
"CHEMBL270045","O=C1NC(=S)S/C1=C\c1ccc(O)c([N+](=O)[O-])c1",5.4
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.47
"CHEMBL413032","O=C(CBr)c1ccc(-c2ccccc2)cc1",5.6
"CHEMBL4460515","Cc1nc(-c2ccco2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7
"CHEMBL4444424","Cc1nc(C2CCC2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",5.39
"CHEMBL4526183","NC(=O)c1nc(C2CCCCC2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",8.52
"CHEMBL3110138","Cc1ccccc1-n1ncc2c3c(c4cccn4c21)C(=O)NC3=O",5.92
"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
"CHEMBL2064533","N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1",7.41
"CHEMBL1095038","CCCC(=O)Nc1n[nH]c2cc(-c3cc(F)cc(F)c3)ccc12",5.54
"CHEMBL1095366","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(O)cc3)cc12",8
"CHEMBL1077282","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(C(F)(F)F)cc3)ccc12",4.98
"CHEMBL405384","NC(c1ccc(Cl)cc1)C1CCN(c2ncnc3[nH]ccc23)CC1",5.12
"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
"CHEMBL1095039","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(C(C)(C)C)cc3)ccc12",5.42
"CHEMBL4592870","COc1cccc(CCC(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1",6.33
"CHEMBL3735890","COc1ccc2c(c1C(C)N1CCNCC1)O/C(=C\c1n[nH]c3ncccc13)C2=O",8.21
"CHEMBL2048675","Cc1ccncc1NC(=O)c1ccnc2[nH]c(N3CCC(c4ccccc4)C3)nc12",7.52
"CHEMBL469509","COc1ccc(-c2coc3ccc(-c4nnc(SCc5ccc(OC)c(C(F)(F)F)c5)o4)cc23)cc1",7.6
"CHEMBL4277682","O=C1CC(c2ccc(C(=O)NCc3cccc(Cl)c3)cc2)Sc2ccccc2N1",4.6
"CHEMBL4451444","O=C(Nc1cc(-c2[nH]c(CO)nc2-c2ccc(F)cc2)ccn1)C1CC1",7.04
"CHEMBL4456469","O=C1NC(=S)N/C1=C/c1ccc(-c2ccccc2Cl)o1",6.04
"CHEMBL362558","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2",9.05
"CHEMBL4455512","N=C1NC(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1",6.96
"CHEMBL1938963","Cc1ccccc1-n1nncc1-c1ccncc1",5.2
"CHEMBL2048660","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4F)nc23)cc1",8.7
"CHEMBL2048682","CCOc1ccncc1NC(=O)c1ccnc2[nH]c(-c3cccnc3)nc12",8.52
"CHEMBL399140","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccccc4)nc23)cc1",7.6
"CHEMBL75680","CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12",5.82
"CHEMBL296271","Nc1nccc(-c2c[nH]c3cc(Br)c(Br)cc23)n1",5.7
"CHEMBL142764","O=C(CCl)c1ccc(Br)s1",5
"CHEMBL76427","Cc1c(C2(c3ccc(Cl)cc3)CC2)[nH]c2nccnc12",4.75
"CHEMBL317657","O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CCN(Cc2ccccc2)C1",7.85
"CHEMBL80644","COc1cccc(-c2cc3[nH]ccnc-3n2)c1",5.5
"CHEMBL326531","O[C@]12C=C(c3[nH]ccc4c5ccccc5nc3-4)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@@H]21",5.08
"CHEMBL3091531","Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncc2F)cc1=O",8.13
"CHEMBL1709775","c1ccc(/N=c2\nc(-c3ccccc3)n(-c3ccccc3)s2)cc1",5.55
"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
"CHEMBL1809116","O=c1[nH]cc(-c2cccc(Cl)n2)c2sc(-c3ccncc3)cc12",8
"CHEMBL1834325","CC(C)[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",7.12
"CHEMBL160333","O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(O)c(Cl)c1",7.03
"CHEMBL2048662","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccsc4)nc23)cc1",8.52
"CHEMBL326971","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccccc1Cl",8
"CHEMBL3957649","Nc1ncc(-c2ccccc2F)nc1C(=O)Nc1cnccc1N1CCNCC1",9.7
"CHEMBL76942","COc1ccc(-c2[nH]c3nccnc3c2CCCCl)cc1",5.6
"CHEMBL4105195","CCOc1cc(/C=C2\Oc3ccc(OC)cc3C2=O)ccc1O",5.3
"CHEMBL256367","O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1nc(-c2ccncc2)no1",5.4
"CHEMBL403640","Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cncnc4)no3)CC2)c(C)c1",5.52
"CHEMBL1957095","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1-c1ccncc1",5.9
"CHEMBL3736399","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)O)o4)CC3)c2c1",6.4
"CHEMBL3398201","CCCCn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccccc21",7.16
"CHEMBL2064517","N#Cc1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1",6.89
"CHEMBL2064532","N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1",7.66
"CHEMBL294595","CCN(CC)c1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1",5.6
"CHEMBL3099835","CC(C)n1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",6.42
"CHEMBL4075648","Clc1cnccc1-c1c[nH]c2cnccc12",5.02
"CHEMBL3735215","O=C(O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(-c5cccc(F)c5F)cc34)CC2)o1",8
"CHEMBL102953","O=C(CBr)c1ccccc1",5.3
"CHEMBL1630436","CSc1nc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cl)c(=O)[nH]1",5.62
"CHEMBL2037482","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O",5.55
"CHEMBL3401122","CC[C@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C",7.52
"CHEMBL4095689","CCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Br)ccc2n(C)c1=O",5.2
"CHEMBL4074938","O=c1[nH]nc2c(NCCc3ccncc3)cc(Cl)cn12",6.96
"CHEMBL3099840","O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ncccc23)=C1c1c[nH]c2ccccc12",6.08
"CHEMBL2203562","COc1cnc(COc2ccc(F)cc2F)cc1-c1cc2c([nH]1)CCNC2=O",5.4
"CHEMBL3099834","C=Cn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",5.05
"CHEMBL253769","CC(=O)O/N=C1C(=C2/C(=O)Nc3cc(Cl)c(Cl)cc32)/Nc2ccccc2/1",8.4
"CHEMBL3091535","Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccnc(Cl)c2)cc1=O",6.04
"CHEMBL77458","CN(C)c1ccc(-c2cc3[nH]ccnc-3n2)cc1",4.92
"CHEMBL1957102","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(Cl)c2)cc1Cl",5.3
"CHEMBL1957956","O=C(NCCCn1ccnc1)c1ccc(O)c2[nH]c(-c3ccc(F)c(Cl)c3)nc12",8.52
"CHEMBL2064539","COC[C@H]1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1",6.89
"CHEMBL77697","N#Cc1ccc(-c2cc3[nH]ccnc-3n2)cc1",5.32
"CHEMBL1210406","O=C(Nc1ncnc2[nH]c(-c3ccc4ccccc4c3)nc12)C1CC1",6.77
"CHEMBL66510","CCOc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",7
"CHEMBL1086733","Cn1cc(C2=C(Sc3ccccc3)C(=O)NC2=O)c2ccccc21",5.7
"CHEMBL3093036","CCCCc1nc(-c2ccncc2)cc(=O)[nH]1",5.89
"CHEMBL1630475","CS(=O)(=O)c1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1",6.17
"CHEMBL3827219","Cc1ccccc1CC(=O)NNC(=O)Cn1c(C)nc2ccccc21",7.04
"CHEMBL1288549","O=C1NC(=O)/C(=C/c2cccc3c2OCO3)N1",6.86
"CHEMBL4866150","O=C(NCC1CCN(Cc2cccc(F)c2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1",7.01
"CHEMBL1834316","COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12",6.8
"CHEMBL399696","CC(=O)Nc1nc(C)c(S(=O)(=O)Oc2cccc3c2[nH]c2c(C4=C[C@@]5(O)CC/C=C\CCCCN6CCC4[C@]4(C[C@@H]7CCC(=O)CCCN7[C@@H]54)C6)nccc23)s1",5.07
"CHEMBL3951486","O=C(CCc1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",5.99
"CHEMBL4571942","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CCC(=O)C3)c2)[nH]1",7.14
"CHEMBL4474740","Cc1nc(-c2ccc(F)c(F)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.23
"CHEMBL1957098","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cn1",7.1
"CHEMBL1957229","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C)n2)cc1Cl",7.4
"CHEMBL2048685","COc1ccncc1NC(=O)c1ccnc2[nH]c(-c3ccncc3)nc12",8.7
"CHEMBL3652544","Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc(C2CCCC2)n1",7.32
"CHEMBL1801627","N#Cc1cccc(C(=O)C(Br)Br)c1",6
"CHEMBL4088777","Cl.Cn1c(N2CCNC(c3cccc(Br)c3)C2)nc(-c2ccncn2)cc1=O",8.7
"CHEMBL37342","O=C(Cc1ccc(CSc2nnc(-c3ccncc3)o2)cc1)NCCc1ccccc1F",5.92
"CHEMBL1801631","Nc1ncnc2c1ncn2C(=O)CCl",4.87
"CHEMBL183171","O=C(Nc1ncnc2oc(-c3ccc(Cl)cc3)cc12)C1CCCC1",6.26
"CHEMBL306865","COc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",7.8
"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
"CHEMBL1834320","COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C)c12",6.57
"CHEMBL3410099","O=C(Nc1cc(-c2ccc3cccnc3c2)ccn1)C1CC1",6.62
"CHEMBL408979","COc1ccccc1-c1ccc2c(NC(=O)C3CC3)n[nH]c2n1",5.8
"CHEMBL203569","NS(=O)(=O)c1ccc(Nc2cc(NC3CCCCC3)nc3ncnn23)cc1",6.01
"CHEMBL66791","CCNCc1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1",8.4
"CHEMBL599224","CC(=O)N1CCC(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)CC1",7.55
"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
"CHEMBL4287006","O=C(NCc1ccccc1F)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.7
"CHEMBL318208","Cn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",6.4
"CHEMBL325353","Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccncc2)c1CN1CCCCC1",7
"CHEMBL68242","COc1ccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)cc1",6
"CHEMBL232380","COc1cc(/C=C2\SC(=O)NC2=O)ccc1O",5.22
"CHEMBL4176856","CCNC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1",6.55
"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
"CHEMBL4163479","O=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)C1CC1",5.1
"CHEMBL4518273","Cc1nc(-c2ccc3c(c2)OCO3)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.33
"CHEMBL4461695","NC(=O)c1nc(-c2ccc(F)c(C(F)(F)F)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.1
"CHEMBL4576003","Cc1nc(-c2cccs2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.16
"CHEMBL4458096","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC(=O)C3)c2)[nH]1",6.74
"CHEMBL4066075","N#Cc1cccc2c(-c3ccnc(N)c3)c[nH]c12",4.86
"CHEMBL4451197","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1nc2ccccc2[nH]1",7.21
"CHEMBL260358","NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]cnc23)CC1",5.89
"CHEMBL3961252","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1ccccc1",6.61
"CHEMBL3928145","Nc1ncc(-c2nc(N3CCOCC3)ccc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1C[C@@H]2CC[C@H](C1)[C@H]2N",5
"CHEMBL4590543","O=C(CCCNC(=S)Nc1ccc2c(c1)C(=O)NC2=O)NO",5.01
"CHEMBL4632385","Cc1ccc2[nH]nc(C(=O)NCC3CCN(C(=O)Nc4ccccc4)CC3)c2c1",6.19
"CHEMBL4286639","CCOC(=O)c1cccc(NC(=O)Nc2nc3c(s2)CC(N2C(=O)c4ccccc4C2=O)CC3)c1",5.28
"CHEMBL3398204","O=C1NC(=O)C(c2nnc3ccccn23)=C1c1cn(CCCO)c2ccccc12",6.92
"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
"CHEMBL4583030","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1cccnc1",7.19
"CHEMBL1940980","C[C@H]1COc2c(NCCCn3cccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",7.8
"CHEMBL1093079","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccc(CC)cc3)cc12",7.31
"CHEMBL490861","Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(C#N)ccc21",7.88
"CHEMBL103055","CCN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1",7.6
"CHEMBL24311","CCn1sc(=O)n(Cc2ccccc2)c1=S",5.22
"CHEMBL24721","Cn1sc(=O)n(-c2ccc(Br)cc2)c1=O",5.52
"CHEMBL4632910","COc1cc2c(CNC3CCN(S(C)(=O)=O)CC3)cc3c(c2cc1OC)C(=O)NC3=O",6.44
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",6.8
"CHEMBL3661029","Fc1cnc2[nH]nc(Nc3cc(C(F)(F)F)cc(-c4ccccc4Cl)n3)c2c1",7.3
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.48
"CHEMBL4527984","O=C(/C=C/c1cnc2[nH]cc(-c3cccnc3)c2c1)NCc1ccncc1",7.78
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.94
"CHEMBL3954062","CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3OC(F)(F)F)cnc2N)CC1",5.68
"CHEMBL4076461","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1C.Cl",7.58
"CHEMBL4071429","COc1cc(F)cc(F)c1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl",8.77
"CHEMBL4797635","COc1ccccc1-c1ccnc(N[C@H]2CO[C@@H]3[C@@H](NC(=O)Nc4cccc(C#N)c4)CO[C@H]23)n1",5.22
"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
"CHEMBL1957096","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1N1CCOCC1",4.5
"CHEMBL3735154","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccnc(C(=O)O)c4)CC3)c2c1",6.35
"CHEMBL1940253","CC(=O)N1CC[C@@H](Nc2cncc(C(=O)c3cn(C(C)C)c4ncnc(N)c34)n2)[C@H]1c1ccccc1",6.07
"CHEMBL296682","Nc1nccc(-c2c[nH]c3c(Br)ccc(O)c23)n1",5.6
"CHEMBL4633727","O=C(NC1CCOCC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.66
"CHEMBL4781112","C[C@H]1C[C@@H](c2ccncc2NC(=O)c2nc(-c3ncccc3F)ccc2N)C[C@@H](O)[C@]1(C)O",6.27
"CHEMBL361708","NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1",8
"CHEMBL4756424","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCc1cn(CCNc2c3c(nc4cc(Cl)ccc24)CCCC3)nn1",7.58
"CHEMBL1801633","O=C(CBr)C1=C(c2c[nH]c3ccccc23)C(=O)NC1=O",7.33
"CHEMBL143090","O=C(CCl)c1ccc(Cl)cc1",5.6
"CHEMBL1834321","COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(CCC(C)C)c12",4.8
"CHEMBL2048681","COc1cccc(-c2nc3c(C(=O)Nc4cnccc4C)ccnc3[nH]2)c1",8.52
"CHEMBL2048684","COc1ccncc1NC(=O)c1ccnc2[nH]c(-c3cccc(Cl)c3)nc12",8.7
"CHEMBL346493","COc1cccc(C2=C(Nc3cccc(C(=O)O)c3)C(=O)NC2=O)c1",6.71
"CHEMBL160586","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(Cl)c(C(=O)O)c1",7.55
"CHEMBL160231","COc1ccccc1C1=C(Nc2cccc(O)c2)C(=O)NC1=O",6.59
"CHEMBL4849828","O=C(NC1CCN(Cc2ccc(F)cc2)CC1)c1cncc(NC(=O)c2ccnc3[nH]ccc23)c1",5.31
"CHEMBL3971275","O=C(CNC(=O)c1cnc2[nH]cc(C(=O)c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",4.8
"CHEMBL427882","CN1CCN(c2cnc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)C(=O)C1",8.4
"CHEMBL3093032","Cn1c(NCC(=O)c2cccc(Cl)c2)nc(-c2ccncc2)cc1=O",7.89
"CHEMBL4854952","O=C(Nc1nccc2c1[nH]c1cc(Cl)ccc12)C1CC1",5.29
"CHEMBL3358802","CCCCCCCCCCCC(=O)NNC(=O)C1Sc2ccccc2N(CC)C1=O",4.92
"CHEMBL4100748","Cc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\OCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2",6.54
"CHEMBL1801636","CC(=O)C1=C(c2cn(C)c3ccccc23)C(=O)NC1=O",6.05
"CHEMBL4096472","COc1ccc(C2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCN2)cc1.Cl",8.46
"CHEMBL4278749","Cc1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.7
"CHEMBL3909349","Nc1ncc(-c2ncnc3c2CCCC3)nc1C(=O)Nc1ncccc1N1CCC(N)CC1",5.82
"CHEMBL4278686","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2",7.18
"CHEMBL4749678","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CCC1",6.88
"CHEMBL4867931","COc1cc(NS(=O)(=O)C2CC2)ccc1-c1cnc(N)c(-c2ccc3c(c2)CCNC3=O)c1",4.04
"CHEMBL398498","CC(=O)NC1=NC(=O)/C(=C2\CCNC(=O)c3c2cc(Br)n3C(C)=O)N1",6.89
"CHEMBL563143","O=C1NC(=O)C(n2ccc3ncccc32)=C1c1c[nH]c2ccccc12",4.51
"CHEMBL552265","Cn1cc(C2=C(c3cn(CCCN4CCOCC4)c4ccccc34)C(=O)NC2=O)c2ncccc21",6.12
"CHEMBL4589431","C[S+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.63
"CHEMBL4757470","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCC#Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O",7.71
"CHEMBL122899","O=c1[nH]c(=O)c2cc[nH]c2[nH]1",6.16
"CHEMBL4208269","O=C1C(c2ccc3ccccc3c2)Oc2ccccc2N1Cc1ccc(F)cc1",5.06
"CHEMBL4788108","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",6.62
"CHEMBL4760288","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCc1cn(CCNc2c3c(nc4ccccc24)CCCC3)nn1",7.19
"CHEMBL4555766","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)Cc3ccc(C(F)(F)F)cc3)c2)[nH]1",5.49
"CHEMBL4648047","O=C(Nc1cc(-c2cn(-c3ccccc3)c3cnccc23)ccn1)C1CC1",6.2
"CHEMBL2094331","O=C1Nc2ccccc2/C1=C/c1ccccn1",8.38
"CHEMBL1773425","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)[nH]1",6.82
"CHEMBL4476843","O=C(Nc1cc(-c2[nH]c(-c3ccco3)nc2-c2ccc(F)cc2)ccn1)C1CC1",6.81
"CHEMBL4078436","COc1ccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)cc1.Cl",8.33
"CHEMBL4081408","Cl.Cn1c(N2CCNC(c3ccc(Br)cc3)C2)nc(-c2ccncn2)cc1=O",8.09
"CHEMBL405759","Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1",7.52
"CHEMBL361196","O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CC1",8.3
"CHEMBL3734853","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccnc4OC)cc23)CC1",5.85
"CHEMBL3699443","COc1cc(C2=C(c3cn(CCCOC(=O)C(N)CC(C)C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",6.87
"CHEMBL4648941","FC(F)(F)c1nc2ccccc2n1Cc1nnc(SCc2cn(-c3cccnc3)nn2)o1",6.82
"CHEMBL3763264","O=C(/C=C(O)/C=C/c1ccc(OCc2cccc(F)c2)cc1)/C=C/c1ccc(OCc2cccc(F)c2)cc1",4.77
"CHEMBL3899197","COc1ccnc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)c1C(F)(F)F",5.68
"CHEMBL4475448","Cc1nc(C2CCCCC2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",5.33
"CHEMBL4087584","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2n(Cc2ccccc2)c1=O",5.22
"CHEMBL3091547","Cn1c(N2CCOC(c3ccc(F)cc3)C2)nc(-c2ccncc2)cc1=O",7.57
"CHEMBL405759","Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1",7.52
"CHEMBL4077376","C[C@@H]1CN(c2ccccc2F)CCN1c1nc(-c2ccncn2)cc(=O)n1C",9.7
"CHEMBL4065818","COc1ccccc1N1CCN(c2nc(-c3ccncn3)cc(=O)n2C)[C@H](C)C1",9.1
"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
"CHEMBL4454916","O=C1Nc2ccc(NC(=O)c3ccccc3)cc2/C1=C/c1ccc(O)cc1",5.36
"CHEMBL4440139","O=C1Nc2ccccc2C12CC2c1ccccn1",5.91
"CHEMBL4741761","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccc(F)cc1",5.57
"CHEMBL4643920","COCc1cncc(-c2ccc3[nH]nc(C(=O)NCC4CCOCC4)c3c2)c1",8.22
"CHEMBL3410106","NC(=O)c1cnc(-c2ccnc(NC(=O)C3CC3)c2)cc1OCC(F)(F)F",8.17
"CHEMBL4092659","CCCCCCCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",5.06
"CHEMBL4205137","Cc1cc(Br)cc2c1NC(=O)/C2=N\NC(N)=S",5.09
"CHEMBL4873612","O=C(Nc1cncc(OCC2CCN(Cc3ccc(F)cc3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1",7.51
"CHEMBL4641631","O=C(Nc1cc(-c2cn(C3CCOCC3)c3cnccc23)ccn1)NC1CC1",5.25
"CHEMBL4868956","O=C(NCC1CCN(Cc2ccc(F)cc2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1",6.61
"CHEMBL4865061","O=C(Nc1cncc(OCC2CCN(Cc3ccccc3F)CC2)c1)c1ccnc(NC(=O)C2CC2)c1",7.11
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.2
"CHEMBL3735215","O=C(O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(-c5cccc(F)c5F)cc34)CC2)o1",7.92
"CHEMBL4281295","O=C(NCc1ccccc1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.55
"CHEMBL4127319","O=C(O)c1ccc(-c2ccnc(Nc3cccc(-c4ccccc4)c3)n2)cc1",6.4
"CHEMBL4071773","C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",7.68
"CHEMBL4069163","Fc1ccc(Cn2cc(-c3ccncc3)c3ccncc32)cc1",6
"CHEMBL4283652","CCCN(C(=O)Nc1cccc(C(=O)O)c1)C1CCc2nc(NC(=O)Nc3cccc(C(=O)O)c3)sc2C1",5.82
"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
"CHEMBL4160653","COc1ccc2c(c1)c(/C=C1\SC(=O)NC1=O)cn2C",6.05
"CHEMBL2029696","O=C1NN(c2ccc(F)cc2)C(=O)/C1=C\c1cccc(OCc2ccccc2F)c1",4.93
"CHEMBL3827844","COc1ccc(Nc2nnc(Cn3c(C)nc4ccccc43)s2)cc1",6.82
"CHEMBL4792670","O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccco4)n3)CO[C@H]12",5.53
"CHEMBL256517","O=[N+]([O-])c1cnc(N[C@H]2CC[C@H](O)CC2)nc1Nc1ccccc1",6.55
"CHEMBL348505","O=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(C(=O)O)c1",6.54
"CHEMBL412142","Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1",8.15
"CHEMBL4776811","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC1CCN(Cc2cccc(F)c2)CC1",8.05
"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
"CHEMBL3410089","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(N)=O",7.76
"CHEMBL3410110","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O",8.23
"CHEMBL4855714","O=C(Nc1cncc(OC2CCN(Cc3ccccc3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1",6.13
"CHEMBL4228654","CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1",6.58
"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
"CHEMBL2177142","COc1cc(C2=C(c3c[nH]c4ccncc34)C(=O)NC2=O)cc(OC)c1OC",7.3
"CHEMBL4213020","Cc1cccc(OCCOc2cccc(/C=C3\SC(=S)NC3=O)c2)c1",5.58
"CHEMBL3943813","Nc1ncc(-c2ccccc2)nc1C(=O)Nc1ccccc1N1CCC(N)CC1",9
"CHEMBL4741219","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCc1cn(CCNc2c3c(nc4cc(Cl)ccc24)CCCC3)nn1",7.33
"CHEMBL4781499","O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccc(F)c4)n3)CO[C@H]12",5.69
"CHEMBL3828006","Cc1nc2ccccc2n1Cc1nnc(Nc2ccc(F)cc2)s1",6.87
"CHEMBL4794583","CC(C)c1ccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)cc1",5.68
"CHEMBL4756997","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1",7.38
"CHEMBL4787169","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OC(C)C",7.14
"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
"CHEMBL4752296","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OC1CCN(Cc2ccccc2)CC1",8.15
"CHEMBL4741669","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccc(F)c(F)c2)CC1",7.21
"CHEMBL4747992","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC1CCN(Cc2ccc(F)cc2)CC1",8.52
"CHEMBL4792741","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccc(Br)cc2)CC1",7.58
"CHEMBL3828350","Cc1nc2ccccc2n1Cc1nnc(Nc2ccc(Br)cc2)s1",6.76
"CHEMBL4878234","O=C(Nc1nccc2c1[nH]c1cc(OC(F)(F)F)ccc12)C1CC1",5.12