"Molecule ChEMBL ID","Smiles","pIC50"
"CHEMBL69588","COc1cccc(-n2ncc3c(N/N=C/c4cccc(N)c4)ncnc32)c1",8
"CHEMBL1957087","O=C(NCc1ccncc1)c1ncoc1-c1ccc(C(F)(F)F)cc1",5.2
"CHEMBL1957085","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1",5.7
"CHEMBL1957093","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)c(F)c1",5.2
"CHEMBL368246","CC(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",8.3
"CHEMBL1938953","Clc1ccc(-n2cc(-c3ccncc3)nn2)cc1",5.96
"CHEMBL1210476","CCCCC(=O)Nc1ncnc2[nH]c(-c3cccc(C#N)c3)nc12",5.91
"CHEMBL1086175","CCCC(=O)Nc1n[nH]c2cc(-c3ccccc3Cl)ccc12",5.87
"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
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.04
"CHEMBL25829","CCn1sc(=O)n(CC)c1=O",4.6
"CHEMBL1083528","CCCC(=O)Nc1n[nH]c2cc(-c3ccc4c(c3)COO4)ccc12",4.6
"CHEMBL346066","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1cccc(Cl)c1",6.98
"CHEMBL470360","Fc1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1",7.27
"CHEMBL255905","OC12CC3CC(C1)CC(Nc1nc(N[C@H]4CC[C@H](O)CC4)ncc1C(F)(F)F)(C3)C2",7.39
"CHEMBL554295","O=c1sn(CCc2ccccc2)c(=O)n1Cc1ccccc1",5.52
"CHEMBL6291","Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21",8.52
"CHEMBL325654","COc1cc2c(cc1OC)-c1[nH]c3ccc(C#N)cc3c1CC(=O)N2",7.75
"CHEMBL3661031","Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc(-c2ccccc2Cl)c1",7.52
"CHEMBL24773","CCCCn1c(=O)sn(CC)c1=O",4.16
"CHEMBL595061","CCOC(=O)c1sc(SC(C)=O)cc1O",4.6
"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
"CHEMBL272629","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cnccn1",8.3
"CHEMBL183742","COc1ccc(-c2cc3c(NC(=O)c4ccco4)ncnc3o2)cc1",5.62
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",6.98
"CHEMBL2334789","O=C1CC(c2ccccc2)Sc2ccccc2N1Cc1ccccc1Br",4.13
"CHEMBL1834125","COc1c(NCCNc2cccc3ccccc23)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12",7.51
"CHEMBL490860","Cn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc(I)ccc21",6.75
"CHEMBL491447","Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cccc(CO)c21",8.29
"CHEMBL2071613","Cc1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1",4.52
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.62
"CHEMBL2071201","Cn1cc(Nc2ncc(Br)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1",7.47
"CHEMBL3765050","O=C(/C=C(O)/C=C/c1ccc(OCc2cc(F)cc(F)c2)cc1)/C=C/c1ccc(OCc2cc(F)cc(F)c2)cc1",5.08
"CHEMBL3735347","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4noc(C(N)=O)n4)CC3)c2c1",6.31
"CHEMBL4078439","CCCCCCCCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.73
"CHEMBL3763944","COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)ccc1O",6.05
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",7
"CHEMBL4089702","Cn1c(N2CCNC(c3ccccc3Br)C2)nc(-c2ccncn2)cc1=O",8.37
"CHEMBL103421","CCN1CCOCCN(CC)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1",7.51
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",6.7
"CHEMBL113168","Nc1nonc1-n1nnc(C(=O)NCCc2ccncc2)c1CN1CCCCC1",5.94
"CHEMBL469508","COc1ccc(CSc2nnc(-c3ccc4ncccc4c3)o2)cc1C(F)(F)F",7.75
"CHEMBL572779","CC(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",7
"CHEMBL490842","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(CCC(=O)O)c21",8.92
"CHEMBL142711","O=C(CCl)c1cc(Br)c(Br)s1",6
"CHEMBL361708","NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1",8
"CHEMBL251393","Brc1cnn2c(NCc3cccnc3)cc(C3CCCCC3)nc12",7.57
"CHEMBL254961","Cc1ccc(C)c(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c1",6.07
"CHEMBL412142","Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1",8.15
"CHEMBL3986013","O=C1Nc2ncccc2N[C@H]1Cc1c[nH]c2ccccc12",3.49
"CHEMBL102953","O=C(CBr)c1ccccc1",5.3
"CHEMBL342402","O=C(CCl)c1cc(Cl)c(Cl)s1",5.6
"CHEMBL456218","COc1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1F",7.19
"CHEMBL99779","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1Cc1ccccc1",5
"CHEMBL573486","COc1cccc(-c2coc3ccc(-c4ccc(C)o4)cc23)c1",7.13
"CHEMBL574591","Cc1ccc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)o1",7.46
"CHEMBL2022417","Br.CCCCCc1n/c(=N\Cc2cccnc2)sn1-c1ccccc1",6.1
"CHEMBL2064518","N#Cc1cccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)c1",7.07
"CHEMBL1080901","Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]",9.24
"CHEMBL3099836","O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ncccc23)=C1c1cn(Cc2ccccc2)c2ccccc12",5.72
"CHEMBL1080932","Cn1cc(C2=C(N3CCOCC3)C(=O)NC2=O)c2ccccc21",5.09
"CHEMBL1082153","Cn1cc(C2=C(c3cccc(NCC(O)CO)c3)C(=O)NC2=O)c2cc(Cl)ccc21",9.4
"CHEMBL2386106","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)cnc21",8.28
"CHEMBL2386102","COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2ccccc21",7.7
"CHEMBL3735772","CC#CC(=O)NCCCN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",6.28
"CHEMBL40835","Cn1nc(N)c2cc(-c3ccccc3)cnc21",4.64
"CHEMBL369572","O=C1NC(=O)C(c2cnc3ncccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2",7.28
"CHEMBL520147","COc1cc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c2cc1I",6.65
"CHEMBL491859","Cn1cc(C2=C(c3coc4cc(F)c(F)cc34)C(=O)NC2=O)c2ccc3ccccc3c21",6.5
"CHEMBL1684800","COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)c2N)cc1",8.56
"CHEMBL2203564","COc1cnc(COc2ccc(F)cc2C)cc1-c1cc2c([nH]1)CCNC2=O",4.27
"CHEMBL2203561","COc1cnc(COc2ccc(F)cc2)cc1-c1cc2c([nH]1)CCNC2=O",5.11
"CHEMBL3763318","COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(C)cc2)ccc1O",5.68
"CHEMBL341572","O=C(CCl)c1c(Br)sc(Br)c1Br",6
"CHEMBL26218","CCn1c(=O)sn(C)c1=O",5.3
"CHEMBL361948","CC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",6.96
"CHEMBL231950","C/C(=C1/SC(=N)NC1=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1",6.37
"CHEMBL3938724","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1ccccn1",7.72
"CHEMBL188257","COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1",5.3
"CHEMBL77947","COc1ccc(-c2[nH]c3nccnc3c2CC2CCCCC2)cc1",5.17
"CHEMBL284125","CCn1sc(=N)n(-c2ccccc2)c1=O",4.19
"CHEMBL347419","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(O)c1",6.39
"CHEMBL1801628","Nc1c(Br)cc(C(=O)C(Br)Br)cc1Br",6.3
"CHEMBL3734776","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCCN4C[C@H](C)O[C@H](C)C4)CC3)c2c1",5.68
"CHEMBL3764465","O=C(/C=C(O)/C=C/c1ccc(OCc2ccc(F)cc2)cc1)/C=C/c1ccc(OCc2ccc(F)cc2)cc1",4.89
"CHEMBL2071609","N#Cc1ccc2nc(Nc3ccc(-c4ccccc4)cc3)[nH]c2c1",4.51
"CHEMBL4215567","CC(=O)Oc1[nH]c2ccccc2c1-c1ccc(C)cc1",4.3
"CHEMBL4283032","Cc1ccc(CNC(=O)c2ccc(C3CC(=O)N(Cc4ccccc4[N+](=O)[O-])c4ccccc4S3)cc2)cc1",4.75
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",8.15
"CHEMBL410926","CN1CCC(C(=O)Nc2n[nH]c3nc(-c4ccc(O)cc4)ccc23)CC1",7.92
"CHEMBL1352577","N#Cc1ccc(CSc2nnc(-c3ccncc3)o2)cc1",5
"CHEMBL261518","O=C(CCCN1CCOCC1)Nc1n[nH]c2nnc(-c3ccccc3)cc12",8.3
"CHEMBL158719","O=C1NC(=O)C(N2CCc3ccccc32)=C1c1ccccc1[N+](=O)[O-]",6.88
"CHEMBL408019","O=C(Nc1n[nH]c2nc(-c3cccc(O)c3)ccc12)C1CC1",8.1
"CHEMBL3185148","Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]",9.22
"CHEMBL1085927","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(OCc4ccccc4)cc3)ccc12",5.93
"CHEMBL523747","COc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1",4.6
"CHEMBL156379","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(Cl)c(C(=O)O)c1",7.58
"CHEMBL406620","COc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3n2)c1",6.9
"CHEMBL4076186","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl",9.6
"CHEMBL516261","COCc1ccc2c(C3=C(c4cn(C)c5ccc(F)cc45)C(=O)NC3=O)coc2c1",7.62
"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
"CHEMBL287508","COc1ccc(-c2csc3c2-n2cccc2C3=O)cc1O",5.82
"CHEMBL359808","CN(C)CCCn1nc(C2=C(c3cn(-c4cncc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21",5.89
"CHEMBL155967","O=C1NC(=O)C(N2CCc3ccccc32)=C1c1ccccc1Cl",6.47
"CHEMBL347134","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.04
"CHEMBL352222","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.7
"CHEMBL418690","COc1cccc(-n2ncc3c(N/N=C/c4ccc(S(=O)(=O)NCCN(C)C)cc4)ncnc32)c1",8
"CHEMBL202695","CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1",4.7
"CHEMBL489422","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21",7.68
"CHEMBL77066","COc1ccc(-c2cc3[nH]ccnc-3n2)cc1",5.96
"CHEMBL112819","Nc1nonc1-n1nnc(C(=O)NCCc2ccncc2)c1CN1CCCC1",5.68
"CHEMBL140061","O=C(CBr)c1ccc(Cl)cc1",6
"CHEMBL233554","CN(C)CCNS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=N)NC3=O)o2)cc1",6.29
"CHEMBL2334793","COC(=O)c1cccc(CN2C(=O)CC(c3ccccc3)Sc3ccccc32)c1",4.56
"CHEMBL3093047","Cn1c(OCCc2ccccc2)nc(-c2ccncc2)cc1=O",6.7
"CHEMBL3360318","COc1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1",5.15
"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
"CHEMBL403309","O=C(NCCCN1CCN(c2ccccc2)CC1)c1nc(-c2cccnc2)no1",6.07
"CHEMBL347681","O=C1NC(=O)C(c2ccc([N+](=O)[O-])cc2)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.15
"CHEMBL260000","NCC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",5.85
"CHEMBL1084692","Cc1ccc(-c2ccc3c(NC(=O)CCC(=O)O)n[nH]c3c2)cc1",4.77
"CHEMBL1801622","N#Cc1ccc(C(=O)CBr)cc1",5.82
"CHEMBL321529","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCN(CCO)CCOCCn1cc2c2ccccc21",7.4
"CHEMBL3736476","COC(=O)c1coc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)n1",6.44
"CHEMBL4457096","O=C(Nc1cc(-c2[nH]cnc2-c2ccc(F)cc2)ccn1)C1CC1",7.19
"CHEMBL4476724","O=C(Nc1cc(-c2[nH]c(Cc3ccccc3)nc2-c2ccc(F)cc2)ccn1)C1CC1",7.23
"CHEMBL143419","Cc1c(C(=O)CCl)csc1C(=O)CCl",5.3
"CHEMBL143090","O=C(CCl)c1ccc(Cl)cc1",5.6
"CHEMBL400240","CS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1",6.35
"CHEMBL3410087","NC(=O)c1cnc(-c2ccnc(NC(=O)C3CC3)c2)s1",7.89
"CHEMBL304172","COc1cccc(-n2ncc3c(N/N=C/c4ccc(NC(C)=O)cc4)ncnc32)c1",7.9
"CHEMBL410319","CCCC(=O)Nc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",6.2
"CHEMBL361708","NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1",8
"CHEMBL4061578","COc1cccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)c1.Cl",7.96
"CHEMBL288064","Ic1cccc(CSc2nnc(-c3ccncc3)o2)c1",6.41
"CHEMBL3401117","Cn1c(N2CCOC(C3CCC3)C2)nc(-c2ccncc2F)cc1=O",7.92
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",7.11
"CHEMBL97844","CCN1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2ccccc21",4.62
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",8.05
"CHEMBL4077867","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1Cc1ccccc1.Cl",6.66
"CHEMBL4781092","O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccccc1OC(F)(F)F",5.92
"CHEMBL4783062","CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5cccc(Cl)c5)c4)no3)cc2)cc1",6.72
"CHEMBL4797405","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCOCCn1cc(COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1",7.1
"CHEMBL4781618","CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc6ccccc6n5C)cc4)oc23)CC1",6.8
"CHEMBL2024363","Br.CCCCC/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1",5.85
"CHEMBL3401127","C[C@H]1OCCN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@@H]1C",8.31
"CHEMBL2048677","COc1ccncc1NC(=O)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12",8.52
"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
"CHEMBL316512","O=C1Cc2c([nH]c3cc(Cl)cc(Cl)c23)-c2ccccc2N1",5.3
"CHEMBL98153","O=C1Cc2c([nH]c3ccc(Cl)cc23)-c2ccccc2N1",7.62
"CHEMBL156524","O=C1NC(=O)C(N2CCc3ccccc32)=C1c1ccc(Cl)cc1",5.85
"CHEMBL333066","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cc(I)ccc2N1",5.38
"CHEMBL2203555","COc1cnc(NCc2ccccc2)nc1-c1cc2c([nH]1)CCNC2=O",7.01
"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
"CHEMBL1095366","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(O)cc3)cc12",7.1
"CHEMBL1095038","CCCC(=O)Nc1n[nH]c2cc(-c3cc(F)cc(F)c3)ccc12",5.57
"CHEMBL2391100","CC(=O)Nc1cc(-c2nnc(SCc3ccccc3)o2)ccn1",7.46
"CHEMBL1957943","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(Cc4ccccc4)nc23)cc1",5.8
"CHEMBL4076883","Cl.Cn1c(N2CCN[C@H](c3ccc(Cl)cc3)C2)nc(-c2ccncn2)cc1=O",7.58
"CHEMBL328194","COc1cc2c(cc1OC)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2",7.12
"CHEMBL201511","COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",7.15
"CHEMBL3911190","O=C(CNC(=O)c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",5.84
"CHEMBL406863","NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",6.3
"CHEMBL249734","C#Cc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12",5.01
"CHEMBL1957083","COc1ccc(-c2ocnc2C(=O)NCc2ccccn2)cc1",5.7
"CHEMBL1957227","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C(F)(F)F)c2)cc1Cl",7
"CHEMBL4081419","CCCCCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.65
"CHEMBL4641148","O=C(NCC1CCOCC1)c1n[nH]c2ccc(-c3cnccc3CO)cc12",7.48
"CHEMBL6291","Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21",8.55
"CHEMBL432684","O=C1NC(=O)/C(=C/c2ccc(O)cc2)N1",4.86
"CHEMBL1957102","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(Cl)c2)cc1Cl",7.7
"CHEMBL252669","C1=CC2C(c3ccnc(Nc4ccccc4)n3)=C(c3ccccc3)NN2C=C1",7.22
"CHEMBL4105629","c1cc(-c2cn(CCC3CC3)c3cnccc23)ccn1",5.94
"CHEMBL4091320","COCCn1cc(-c2ccncc2)c2ccncc21",5.52
"CHEMBL260463","NCC1(c2ccc(Cl)cc2)CCN(c2ccnc3[nH]ccc23)CC1",5.85
"CHEMBL571525","Cc1ccc(-c2ccnc(N(C)c3ccc(S(N)(=O)=O)cc3)n2)s1",4.19
"CHEMBL3734776","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCCN4C[C@H](C)O[C@H](C)C4)CC3)c2c1",5.68
"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
"CHEMBL102953","O=C(CBr)c1ccccc1",5.3
"CHEMBL1938959","Cc1ccccc1-n1cc(-c2ccccn2)nn1",6.31
"CHEMBL116545","COc1ccc2c(c1)NC(=O)Cc1c-2[nH]c2ccc([N+](=O)[O-])cc12",7.16
"CHEMBL99803","O=C1Cc2c(n(CCO)c3ccc(Br)cc23)-c2ccccc2N1",6.52
"CHEMBL250386","COc1cc(NCc2cccnc2)n2ncc(Br)c2n1",5.85
"CHEMBL1093747","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(Br)cc12",7.16
"CHEMBL408732","COc1ccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3n2)cc1",4.64
"CHEMBL261883","O=C(Nc1n[nH]c2nc(-c3ccccc3)c(Cl)cc12)C1CC1",6.63
"CHEMBL408809","CCNC(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12",5.55
"CHEMBL178769","CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Br)cnn23)cc1Cl",5.06
"CHEMBL483841","CC1=C(O)/C(=C/[C@H](C)CCC/C(C)=C/CCc2coc(Cc3ccoc3)c2)OC1=O",6.1
"CHEMBL110000","CCn1cc(C2=C(c3cn(CCCO)c4ncccc34)C(=O)NC2=O)c2cccnc21",7.19
"CHEMBL516640","COc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc32)cc1",8.64
"CHEMBL77002","COc1cc(OC)cc(-c2cc3[nH]ccnc-3n2)c1",4.22
"CHEMBL3736455","COc1cncc(-c2ccc3[nH]nc(C(=O)NCC4CCN(CC(=O)O)CC4)c3c2)c1",7.75
"CHEMBL1087242","COc1ccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)cc1OC",8.18
"CHEMBL1084681","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(F)cc3)ccc12",5.3
"CHEMBL1098938","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H](N)Cc3ccccc3)cc21",7.1
"CHEMBL489410","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(O)c21",7.26
"CHEMBL1082236","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)c(O)c3)ccc12",7.57
"CHEMBL3735500","COC(=O)c1coc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)n1",6.68
"CHEMBL3734924","COc1ncccc1-c1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)O)o4)CC3)c2c1",6.44
"CHEMBL492244","CN1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1.Cl",8.3
"CHEMBL3398198","Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccc(Br)cc21",6.49
"CHEMBL103055","CCN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1",7.75
"CHEMBL1682839","Cn1c(N2CCCCC2)cc(-c2ccncn2)cc1=O",7.21
"CHEMBL270265","CCCC1=C(c2nnc(C)o2)C(c2cccc(C#N)c2Br)c2c[nH]nc2N1",9.15
"CHEMBL2024362","Br.N=c1nc(-c2ccccc2)n(-c2ccccc2)s1",6.22
"CHEMBL459575","CCSc1ccc(/C=C2\NC(=O)NC2=O)cc1",5.11
"CHEMBL1809120","COc1cc(F)ccc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12",5.3
"CHEMBL1957957","Cc1cn(CCCNC(=O)c2ccc(O)c3[nH]c(-c4cccs4)nc23)cn1",7.3
"CHEMBL403404","Cc1ccc(Cl)cc1Nc1nccc(C2=CNN3C=CC=CC23)n1",4.97
"CHEMBL576540","Cc1nnc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)[nH]1",7.09
"CHEMBL593490","Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12",6.3
"CHEMBL489845","C=CCOc1ccc2c(C3=C(c4cn(C)c5ccc(Br)cc45)C(=O)NC3=O)coc2c1",7.32
"CHEMBL573267","C[S+]([O-])c1ccc(-c2coc3ccc(-c4nnc(O)o4)cc23)cc1",6.89
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",6.7
"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
"CHEMBL2435289","Cn1cc(-c2nc(-c3cn(C)c4ncccc34)cs2)c2cc(F)ccc21",4.45
"CHEMBL403238","CC(=O)Nc1ccc(-c2c(-c3cccnc3)oc3ncnc(N)c23)cc1",5.79
"CHEMBL404689","CC(C)(C)n1c(=O)n(-c2ccccc2)c2nc(Nc3ccccc3)ncc21",5.62
"CHEMBL341655","CC(=O)c1csc(C(=O)CCl)c1",5.1
"CHEMBL485745","Fc1ccc(-c2nn3ccccc3c2-c2ccncc2)cc1",5.66
"CHEMBL567824","C[S+]([O-])c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",4.89
"CHEMBL596364","OC(CCl)c1sc(Br)c(Br)c1Br",4.12
"CHEMBL23840","Cn1sc(=O)n(-c2ccccc2Br)c1=O",5.22
"CHEMBL417835","Cn1sc(=O)n(-c2ccc(C(F)(F)F)cc2)c1=O",5.22
"CHEMBL80785","Oc1ccc(-c2cc3[nH]ccnc-3n2)cc1",5.92
"CHEMBL160938","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(Cl)c1",6.35
"CHEMBL260680","CN1CCC(CC(=O)Nc2n[nH]c3nc(-c4cccs4)c(Br)cc23)CC1",7.75
"CHEMBL565612","CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1",6.06
"CHEMBL126077","O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12",7.66
"CHEMBL540245","O=C(NCc1ccc(Cl)cc1)c1cc(-c2ccc(O)c(F)c2)n[nH]c1=O",7.41
"CHEMBL557354","O=C(NCc1ccc(F)cc1F)c1cc(-c2ccncc2)n[nH]c1=O",7.19
"CHEMBL4066219","CCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2n(Cc2ccccc2)c1=O",5.22
"CHEMBL250183","CCOC(=O)c1cc(NCc2cccnc2)n2ncc(Br)c2n1",6.1
"CHEMBL3891166","COc1ccnc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)c1F",5.68
"CHEMBL1809122","O=c1[nH]cc(-c2cccc3cccnc23)c2sc(-c3ccncc3)cc12",5.1
"CHEMBL181114","N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)c4cccs4)cc3)n3ncc(Cl)c3n2)CC1",5.4
"CHEMBL334031","O=C1Cc2c([nH]c3ccc(Cl)cc23)-c2sccc2N1",6.4
"CHEMBL1957099","COc1ncc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl",7.2
"CHEMBL77540","Cc1c(-c2ccc(OS(=O)(=O)N(C)C)cc2)[nH]c2nccnc12",6.3
"CHEMBL404174","O=[N+]([O-])c1cnc(N[C@H]2CC[C@H](O)CC2)nc1NC12CC3CC(CC(O)(C3)C1)C2",6.7
"CHEMBL340935","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2cccnc21",7.77
"CHEMBL501724","Cc1cc(-c2cc(-c3ccccc3)[nH]c(=O)n2)ccc1O",7.76
"CHEMBL4169102","COc1ccc2nc(Cl)c(/C=C3\SC(=O)NC3=O)cc2c1",5.45
"CHEMBL4177365","O=C1NC(=O)/C(=C/c2c(-c3ccccc3)[nH]c3ccccc23)S1",5.22
"CHEMBL2386275","COCCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(CCOC)c12",6.94
"CHEMBL1086732","Cn1cc(C2=C(c3ccc(-c4ccccc4)cc3)C(=O)NC2=O)c2ccccc21",6.14
"CHEMBL1087499","CN(C)c1nc2ccc1CCCN1C=C(C3=C(C(=O)NC3=O)c3cn(c4ccccc34)CCC2)N2C=CC=CC12",8.15
"CHEMBL4290418","O=C(NCc1ccc(F)cc1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.75
"CHEMBL3120496","O=c1ccc2nccc3c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4n1c23",4.94
"CHEMBL368895","CN(C)CCCn1nc(C2=C(c3cn(-c4ccc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21",5.72
"CHEMBL367106","O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ccccc23)=C1c1cn(-c2ccc3ccccc3c2)c2ccccc12",5.62
"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
"CHEMBL270045","O=C1NC(=S)S/C1=C\c1ccc(O)c([N+](=O)[O-])c1",5.4
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",8.68
"CHEMBL3401131","Cn1c(N2CCO[C@@H]3CCCC[C@H]32)nc(-c2ccncc2F)cc1=O",8.43
"CHEMBL143743","Cc1sc(C(=O)CCl)cc1C(=O)CCl",5.3
"CHEMBL359135","O=C(CCl)c1cccs1",4.3
"CHEMBL4566633","O=C1NC(=S)N/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1",6.23
"CHEMBL408634","Nc1n[nH]c2nnc(-c3ccccc3)cc12",6.28
"CHEMBL351356","O=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(Cl)c1",6.52
"CHEMBL158885","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1cc(Cl)c(O)c(Cl)c1",7.28
"CHEMBL178851","O=C1NC(=O)C(c2cnc3cnccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2",8.06
"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
"CHEMBL523586","NC[C@H](Cc1cccc(F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1",4.7
"CHEMBL347580","COc1ccc(C2=C(N3CCc4ccccc43)C(=O)NC2=O)cc1",6.16
"CHEMBL345348","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(O)c(Cl)c1",7.23
"CHEMBL158526","COc1cccc(C2=C(Nc3ccc(SC)cc3)C(=O)NC2=O)c1",6.69
"CHEMBL349810","COc1cccc(C2=C(Nc3ccc(Cl)c(C(=O)O)c3)C(=O)NC2=O)c1",7.07
"CHEMBL3735890","COc1ccc2c(c1C(C)N1CCNCC1)O/C(=C\c1n[nH]c3ncccc13)C2=O",8.21
"CHEMBL1834111","Nc1c(F)c(NCCc2c[nH]c3ccccc23)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",6.18
"CHEMBL253532","Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c1C",6.2
"CHEMBL1276127","O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O",8.4
"CHEMBL3828131","Cc1nc2ccccc2n1Cc1nnc(Nc2ccccc2F)s1",7.12
"CHEMBL471015","COC(=O)c1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1",6.2
"CHEMBL1834331","Nc1ccc(CCNc2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)cc1",6.05
"CHEMBL1096291","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCN)cc21",5.94
"CHEMBL2048660","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4F)nc23)cc1",8.7
"CHEMBL1669586","O=C1OCC(Cc2ccc(O)c(O)c2)=C1c1ccc(O)cc1",6.17
"CHEMBL399140","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccccc4)nc23)cc1",7.6
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL142764","O=C(CCl)c1ccc(Br)s1",5
"CHEMBL106384","CN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCN(C)CC1",7.48
"CHEMBL317657","O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CCN(Cc2ccccc2)C1",7.85
"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
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.14
"CHEMBL24693","CCn1c(=O)sn(C2CCCCC2)c1=O",5
"CHEMBL1809118","COCc1ccccc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12",7
"CHEMBL1809117","N#Cc1cscc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12",6.5
"CHEMBL1834319","COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)c[nH]c12",6
"CHEMBL75680","CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12",6.19
"CHEMBL2312646","CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1",4.52
"CHEMBL2048668","CN(C)S(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4)nc23)cc1",7.57
"CHEMBL65884","COc1cccc(-n2ncc3c(N/N=C/c4ccc(F)cc4)ncnc32)c1",8.1
"CHEMBL4293500","O=C(NCc1cccc(F)c1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.72
"CHEMBL306347","Clc1ccc(-c2[nH]c3nccnc3c2CC2CCCCC2)cc1",5.1
"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
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",6.7
"CHEMBL3091539","Cn1c(N2CCO[C@@H](c3ccccc3F)C2)nc(-c2ccncn2)cc1=O",8.49
"CHEMBL3091537","Cn1c(N2CCO[C@@H](c3ccc(C#N)cc3)C2)nc(-c2ccncn2)cc1=O",7.89
"CHEMBL2207938","O=C1CC(c2ccco2)Sc2ccccc2N1Cc1ccccc1",4.11
"CHEMBL4443876","O=C(CCNC(=S)Nc1ccc2c(c1)C(=O)NC2=O)NO",4.7
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",7.3
"CHEMBL48082","Nc1nccc(-c2c[nH]c3ccccc23)n1",4.83
"CHEMBL3745772","O=C(CBr)c1ccc(C2C(=O)c3ccccc3C2=O)cc1",4
"CHEMBL102953","O=C(CBr)c1ccccc1",5.3
"CHEMBL1630445","O=C(O)CCN(CCC(=O)O)c1ccc(/C=C2\SC(=S)NC2=O)cc1",6.58
"CHEMBL3763815","COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1",5.56
"CHEMBL398647","N#CCc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12",5.96
"CHEMBL4102694","CCCCCCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.56
"CHEMBL4073420","CCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.17
"CHEMBL2203562","COc1cnc(COc2ccc(F)cc2F)cc1-c1cc2c([nH]1)CCNC2=O",5.4
"CHEMBL512144","COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1C(F)(F)F",8.24
"CHEMBL582893","COC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",5.14
"CHEMBL576165","Cc1ccc(-c2ccc3occ(-c4ccc(C(N)=O)cc4)c3c2)o1",7.16
"CHEMBL573007","Cc1ccc(-c2ccc3occ(-c4ccc(F)cc4)c3c2)o1",6.96
"CHEMBL575882","CC[S@@+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1",6.72
"CHEMBL1834115","Nc1c(F)c(NCCCCc2ccccc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",6.54
"CHEMBL4176717","O=C(Nc1cc(-c2cccc(O)c2)cc2[nH]ncc12)C1CC1",5.9
"CHEMBL357136","O=C(CCl)c1scc(Br)c1Br",6.3
"CHEMBL186101","Cc1cc(C)cc(Nc2nccc(-c3cnn4ncccc34)n2)c1",9
"CHEMBL66510","CCOc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",7
"CHEMBL260231","O=C(Nc1n[nH]c2nc(-c3cccs3)c(Br)cc12)C1CC1",7.41
"CHEMBL1682842","COc1ccccc1CCNc1cc(-c2ccncn2)cc(=O)n1C",6.1
"CHEMBL2024360","Br.CCOC(=O)C/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1",5.16
"CHEMBL4575716","Cc1nc(-c2ccccc2)c(-c2ccnc(NC(=O)CCn3cncn3)c2)[nH]1",5.29
"CHEMBL4855201","O=C(Nc1cccc(OCC2CCN(Cc3ccccc3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1",5.01
"CHEMBL4862811","O=C(NC1CCN(Cc2ccccc2)CC1)c1cncc(NC(=O)c2ccnc3[nH]ccc23)c1",5.17
"CHEMBL3968891","O=C1N/C(=N/c2ccccc2)S/C1=C\c1ccc(O)cc1",7.56
"CHEMBL4164416","CC(C)OC1Cn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)CN1C=O",8.89
"CHEMBL87706","O=C1NC(=O)/C(=C/c2ccc(O)cc2)S1",5.05
"CHEMBL1910509","O=C1NC(=O)/C(=C/c2c[nH]c3ccccc23)S1",5.31
"CHEMBL4474740","Cc1nc(-c2ccc(F)c(F)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",7.23
"CHEMBL111005","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccc(F)cc1Cl",8.22
"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
"CHEMBL4098678","C[C@@H]1CNCCN1c1nc(-c2ccncc2)cc(=O)n1C",7.54
"CHEMBL4289419","N#Cc1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.35
"CHEMBL561930","O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCn2ccnc2)c2cc(Br)ccc12",6.02
"CHEMBL37342","O=C(Cc1ccc(CSc2nnc(-c3ccncc3)o2)cc1)NCCc1ccccc1F",5.92
"CHEMBL3398200","C=CCn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccccc21",7.13
"CHEMBL158559","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cccc(O)c1",6.63
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.25
"CHEMBL2207946","O=C1CC(c2cccs2)Sc2ccccc2N1Cc1ccccc1",4.32
"CHEMBL4539700","Nc1nccc(-c2ccc(F)cc2)c1/N=C/c1ccnc(NC(=O)C2CC2)c1",5.92
"CHEMBL3401128","CC1N(c2nc(-c3ccncc3F)cc(=O)n2C)CCOC1(C)C",8.01
"CHEMBL1809113","N#Cc1ccc(F)c(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)c1",8.3
"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
"CHEMBL3828397","CCCCNc1nnc(Cn2c(C)nc3ccccc32)s1",6.24
"CHEMBL4174177","O=C(Nc1cc(-c2cccc(O)c2)cc2[nH]ncc12)c1ccccn1",5.8
"CHEMBL1230607","CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C",7.1
"CHEMBL359554","c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1",7.5
"CHEMBL526110","O=[N+]([O-])c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1",8.7
"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
"CHEMBL77590","COc1ccccc1-c1cc2[nH]ccnc-2n1",5.48
"CHEMBL303321","COc1cccc(-n2ncc3c(N/N=C/c4ccc(OCCN(C)C)cc4)ncnc32)c1",8.2
"CHEMBL408564","O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CC1",8.15
"CHEMBL597754","CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nc1-2",6.45
"CHEMBL2024374","Br.COc1ccc(-c2n/c(=N\c3ccccc3)sn2-c2ccccc2)cc1",5.96
"CHEMBL3735796","O=C(NCC1CCN(CCc2ccccc2)CC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.17
"CHEMBL68242","COc1ccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)cc1",6
"CHEMBL232380","COc1cc(/C=C2\SC(=O)NC2=O)ccc1O",5.22
"CHEMBL4472042","Cc1ccc(-c2cnc(N)c(NC(=O)c3ccnc(NC(=O)C4CC4)c3)c2)cc1",6.9
"CHEMBL178737","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2",8.59
"CHEMBL4444495","CCCCOC(=O)c1cc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)ccc1Cl",5.92
"CHEMBL2064521","N#Cc1cccc(CSc2nnc(-c3ccncc3)o2)c1",5.5
"CHEMBL4746226","CC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)c1",5.66
"CHEMBL4279766","O=C(NCc1cccc(Cl)c1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.46
"CHEMBL1957099","COc1ncc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl",5.7
"CHEMBL183038","O=C(Nc1ncnc2oc(-c3ccccc3)cc12)C1CCCC1",7.64
"CHEMBL218301","CCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O",5.21
"CHEMBL69757","COc1cccc(-n2ncc3c(N/N=C/c4cccc(F)c4)ncnc32)c1",8.1
"CHEMBL4561291","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CCC3)c2)[nH]1",6.88
"CHEMBL3963605","Nc1ncc(-c2ccccc2)nc1C(=O)Nc1cnccc1N1CCC(N)CC1",9.7
"CHEMBL3735154","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccnc(C(=O)O)c4)CC3)c2c1",6.57
"CHEMBL352222","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.7
"CHEMBL4097781","CC1=C(O)[C@@H](C/C(C)=C/CC[C@H](C)/C=C/C=C(\C)CCCc2ccoc2)OC1=O",5.35
"CHEMBL1834120","Nc1c(F)c(NCCNc2ccccn2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",6.72
"CHEMBL4212986","O=C1NC(=S)S/C1=C\c1cc(/N=N/c2ccccc2)ccc1O",5.4
"CHEMBL3828407","Cc1nc2ccccc2n1Cc1nnc(Nc2ccccc2)s1",6.8
"CHEMBL4449746","O=C(/C=C/c1cnc2[nH]cc(-c3ccncc3)c2c1)NCc1ccncc1",8.56
"CHEMBL3928145","Nc1ncc(-c2nc(N3CCOCC3)ccc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1C[C@@H]2CC[C@H](C1)[C@H]2N",5
"CHEMBL4634634","C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C",4.55
"CHEMBL4633926","FC(F)(F)c1nc2ccccc2n1Cc1nnc(SCc2cn(-c3ccccc3)nn2)o1",6.5
"CHEMBL4649363","C=CC(=O)Nc1cccc(C2=C(c3cn(C)c4ccc(F)cc34)C(=O)NC2=O)c1",6.82
"CHEMBL4636722","COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1OC",6.05
"CHEMBL4632385","Cc1ccc2[nH]nc(C(=O)NCC3CCN(C(=O)Nc4ccccc4)CC3)c2c1",6.19
"CHEMBL1834328","CC1(C)COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn(c23)C1",6.8
"CHEMBL4288850","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCNc1c2c(nc3ccccc13)CCCC2",7.47
"CHEMBL4583030","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1cccnc1",7.19
"CHEMBL495751","CCN(CC)CCNC(=O)c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1",7.7
"CHEMBL489407","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)c(Cl)cc21",6.74
"CHEMBL4640465","Nc1cc(-c2cn(-c3ccccc3)c3cnccc23)ccn1",5.71
"CHEMBL4640300","COc1ccc(-c2cc(=O)c3c(OC)c([C@H]4O[C@H](C(=O)N[C@@H](C)C(F)(F)F)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3o2)cc1OC",6.23
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",6.8
"CHEMBL260243","O=C(Nc1n[nH]c2cc(-c3ccoc3)ccc12)C1CC1",7.46
"CHEMBL3929715","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1ccncc1",7.36
"CHEMBL4076001","Cl.Cn1c(N2CCN[C@@H](c3ccc(Cl)cc3)C2)nc(-c2ccncc2)cc1=O",7.96
"CHEMBL4214720","O=C1c2cccn2-c2ccccc2SC1c1cccc2ccccc12",4.8
"CHEMBL4561377","Cc1ccc(-c2ccc(/C=C3/SC(=N)NC3=O)o2)c([N+](=O)[O-])c1",6.5
"CHEMBL4087456","Nc1nccc(-c2c[nH]c3cc(C(F)(F)F)ccc23)n1",4.82
"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
"CHEMBL4792678","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1",8.3
"CHEMBL3735856","O=C(O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(-c5ccccc5F)cc34)CC2)o1",7.7
"CHEMBL3734924","COc1ncccc1-c1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)O)o4)CC3)c2c1",6.44
"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
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",8.3
"CHEMBL3827901","Cc1nc2ccccc2n1CC(=O)NNC(=O)Cc1ccc(Cl)cc1",6.88
"CHEMBL1834324","CC(C)[C@@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",7.51
"CHEMBL76941","C=CCc1c(-c2ccc(OC)cc2)[nH]c2nccnc12",6.22
"CHEMBL2103840","CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12",6.49
"CHEMBL40439","c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",5.17
"CHEMBL4074837","CCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2[nH]c1=O",5.05
"CHEMBL4849828","O=C(NC1CCN(Cc2ccc(F)cc2)CC1)c1cncc(NC(=O)c2ccnc3[nH]ccc23)c1",5.31
"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
"CHEMBL261720","Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F",6.85
"CHEMBL4093852","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(F)ccc2[nH]c1=O",5.24
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",8.08
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.58
"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
"CHEMBL277294","O=C1NC(=O)c2ccccc21",4.69
"CHEMBL464381","CC1=C(O)[C@@H](C/C(C)=C/CCC(C)/C=C/C=C(\C)CCCc2ccoc2)OC1=O",5.35
"CHEMBL409450","O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O",5.82
"CHEMBL3736122","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccc(OC)cc4)cc23)CC1",6.25
"CHEMBL3735291","COC(=O)c1ccoc1CN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",6.64
"CHEMBL4076186","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl",7.36
"CHEMBL4753278","CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(F)c(C(F)(F)F)c5)c4)no3)cc2)cc1",5.41
"CHEMBL2177161","CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1",8.3
"CHEMBL4571262","C#CC(=O)c1ccc2nc(NC(=O)NCc3ccc(OC)cc3)sc2c1",5.38
"CHEMBL1773425","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)[nH]1",6.82
"CHEMBL4435922","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)[C@H]3C[C@H](Cl)C3)c2)[nH]1",6.4
"CHEMBL3735347","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4noc(C(N)=O)n4)CC3)c2c1",6.51
"CHEMBL4077675","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Br)ccc2n(C)c1=O",5.37
"CHEMBL4082305","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2[nH]c1=O",5.35
"CHEMBL1682838","CCN(CC)c1cc(-c2ccncn2)cc(=O)n1C",5.66
"CHEMBL4080416","Cl.Cn1c(N2CCNC(c3ccccc3F)C2)nc(-c2ccncn2)cc1=O",8.09
"CHEMBL4080483","Cn1c(N2CCNC(c3ccc(Cl)cc3)C2)nc(-c2ccncc2)cc1=O",8.18
"CHEMBL4081408","Cl.Cn1c(N2CCNC(c3ccc(Br)cc3)C2)nc(-c2ccncn2)cc1=O",8.09
"CHEMBL3647955","N#Cc1sc(NC2CCCN(c3nc(-c4ccc(Cl)cc4Cl)cn4nc(C(=O)O)cc34)C2)nc1N",8.52
"CHEMBL454662","COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)cc2)cc1",6.28
"CHEMBL3218297","CS(=O)(=O)O.O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1",8.11
"CHEMBL3093048","Cn1c(NCCc2ccccc2)nc(-c2ccncc2)cc1=O",7.16
"CHEMBL3890986","Nc1ncc(-c2ncccc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1CCC(N)CC1",5.26
"CHEMBL3966595","Nc1ncc(-c2nc(N3CCOCC3)cc3ccccc23)nc1C(=O)Nc1ncccc1N1CCC(N)CC1",5.47
"CHEMBL4080101","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Cl)ccc2n(CC)c1=O",5.5
"CHEMBL3914252","Nc1ncc(-c2csc(N3CCOCC3)n2)nc1C(=O)Nc1ncccc1N1CCC(N)CC1",6.68
"CHEMBL3091547","Cn1c(N2CCOC(c3ccc(F)cc3)C2)nc(-c2ccncc2)cc1=O",7.57
"CHEMBL4532931","COc1ccc(CNC(=O)Nc2nc3ccc(C(=O)CBr)cc3s2)cc1",6.11
"CHEMBL4062211","CCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.29
"CHEMBL4094063","CCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1",4.34
"CHEMBL4454916","O=C1Nc2ccc(NC(=O)c3ccccc3)cc2/C1=C/c1ccc(O)cc1",5.36
"CHEMBL4796925","C[C@H](CO)n1cnnc1-c1cccc(NC(=O)Nc2cc3ccccn3n2)n1",6.55
"CHEMBL3652549","Cc1cc(Nc2c[nH]c3ncc(F)cc23)nc(C23CC4CC(CC(C4)C2)C3)n1",7.7
"CHEMBL4643920","COCc1cncc(-c2ccc3[nH]nc(C(=O)NCC4CCOCC4)c3c2)c1",8.22
"CHEMBL3647954","CCOC(=O)c1cc2c(N3CCCC(Nc4nc(N)c(C(C)=O)s4)C3)nc(-c3ccc(Cl)cc3Cl)cn2n1",8.1
"CHEMBL3410106","NC(=O)c1cnc(-c2ccnc(NC(=O)C3CC3)c2)cc1OCC(F)(F)F",8.17
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.4
"CHEMBL4877175","O=C(Nc1cncc(OCC2CCN(Cc3ccccc3)CC2)c1)c1ccnc2[nH]ccc12",6.08
"CHEMBL4162850","O=CN1Cc2cccc3c(C4=C(c5cnc6ccccn56)C(=O)NC4=O)cn(c23)CC1N1CCOCC1",8.89
"CHEMBL4873680","O=Cc1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12",6.4
"CHEMBL2006765","CCCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1",5.03
"CHEMBL1802401","Nc1nccc(-c2c[nH]c3c([N+](=O)[O-])cccc23)n1",5
"CHEMBL564033","Cn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21",6.47
"CHEMBL4798419","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1",7.21
"CHEMBL4632807","CC(C)Oc1cncc(-c2ccc3[nH]nc(C(=O)NCC4CCOCC4)c3c2)c1",8.4
"CHEMBL4291453","CCOC(=O)c1cccc(NC(=O)Nc2nc3c(s2)CC(NC(=O)Nc2cccc(C(=O)OCC)c2)CC3)c1",5.6
"CHEMBL4069163","Fc1ccc(Cn2cc(-c3ccncc3)c3ccncc32)cc1",6
"CHEMBL4079572","Nc1nccc(-c2c[nH]c3cnccc23)n1",4.91
"CHEMBL4845857","O=C(Nc1nccc2c1[nH]c1cc(-c3ccccc3)ccc12)C1CC1",5.18
"CHEMBL3401132","Cn1c(N2CCO[C@@H]3COC[C@H]32)nc(-c2ccncc2F)cc1=O",8.51
"CHEMBL157141","O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1ccc(O)c(Cl)c1",6.82
"CHEMBL4777194","CC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)cc1",5.99
"CHEMBL4799574","CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(F)c(F)c5)c4)no3)cc2)cc1",5.88
"CHEMBL4785551","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2cccc(Br)c2)CC1",7.31
"CHEMBL4285481","CCOC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCNc1c2c(nc3ccccc13)CCCC2",6.75
"CHEMBL4871399","O=C(Nc1nccc2c1[nH]c1cc(F)ccc12)C1CC1",5.32
"CHEMBL4787336","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCC#Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O",7.56
"CHEMBL3736216","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCc4ccc(O)cc4)CC3)c2c1",6.46
"CHEMBL4203444","O=C1N/C(=N\c2ccc(O)cc2)S/C1=C1\C(=O)Nc2ccc(Br)cc21",5.84
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.3
"CHEMBL4753139","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccccc2F)CC1",7.85
"CHEMBL4749550","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccccn2)CC1",6.71
"CHEMBL4872945","NC(=O)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12",6.7
"CHEMBL4855730","Nc1ncc(-c2ccc(NS(=O)(=O)C3CC3)cc2F)cc1-c1ccc2c(c1)CCNC2=O",4.04
"CHEMBL412142","Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1",8
"CHEMBL3895998","Nc1ncc(-c2ccccc2F)nc1C(=O)Nc1cnccc1N1CCC(N)CC1",10
"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
"CHEMBL4166095","O=C(/C=C/c1ccc(O)c(O)c1)c1cccnc1",4.61
"CHEMBL4087337","COc1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(O)c1)O2",5.28
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.29
"CHEMBL4792741","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccc(Br)cc2)CC1",7.58
"CHEMBL4854572","O=C(NCC1CCN(Cc2ccccc2F)CC1)c1n[nH]c2ccc(-c3cccnc3)cc12",7.1