Upload 42 files

Sanitized/Actives/actives_table_ADA_sanitized.csv

@@ -0,0 +1,94 @@
+SMILES,Molecule Name,Target Name,Type
+CCC1=NC[C@@H](O)c2ncn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2N1,CHEMBL35316_active,ADA,Active
+OCC1OC(n2cnc3c2NC=NC[C@H]3O)CC1O,CHEMBL360191_active,ADA,Active
+OC[C@H]1O[C@@H](n2cnc3c2N=CCC[C@H]3O)CC1O,CHEMBL97627_active,ADA,Active
+OC[C@@H]1OC(n2cnc3c2N=CCC[C@H]3O)[C@@H](O)[C@H]1O,CHEMBL604966_active,ADA,Active
+OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)[C@H](O)[C@@H]1O,CHEMBL284483_active,ADA,Active
+CCCCCCCCCCn1cc2c(N)ncnc2n1,CHEMBL363042_active,ADA,Active
+CCCCCCCCCCCn1cc2c(N)ncnc2n1,CHEMBL190495_active,ADA,Active
+Cc1ccccc1CCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21,CHEMBL42063_active,ADA,Active
+C[C@H](O)[C@@H](CCCCc1ccccc1)n1cnc2c(N)ncnc21,CHEMBL295003_active,ADA,Active
+C[C@H](O)[C@@H](CCCc1ccccc1)n1cnc2c(N)ncnc21,CHEMBL295417_active,ADA,Active
+C[C@H](O)[C@@H](CCCCCc1ccccc1)n1cnc2c(N)ncnc21,CHEMBL43742_active,ADA,Active
+CCCCCCC(O)Cn1cc2c(N)ncnc2n1,CHEMBL191267_active,ADA,Active
+Cc1cccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)c1,CHEMBL418074_active,ADA,Active
+CCCCCC[C@H](C(C)O)n1cnc2c(N)ncnc21,CHEMBL280784_active,ADA,Active
+CCC/C=C\C[C@H]([C@H](C)O)n1cnc2c(N)ncnc21,CHEMBL81390_active,ADA,Active
+CCCCCC[C@H]([C@H](C)O)[N+]1([O-])C=Nc2c(N)ncnc21,CHEMBL127469_active,ADA,Active
+CCCCCC[C@H]([C@@H](O)CF)n1cnc2c(N)nccc21,CHEMBL322906_active,ADA,Active
+Cn1cc(CC[C@H](CO)n2cnc(C(N)=O)c2)c2cc(OCCCc3ccc(Cl)cc3)ccc21,CHEMBL340297_active,ADA,Active
+CCCCCCC(C(C)O)n1cnc2c(N)nccc21,CHEMBL18496_active,ADA,Active
+CCCCCC[C@H]([C@H](C)O)n1c(O)nc2c(N)ncnc21,CHEMBL123910_active,ADA,Active
+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)NCc4ccccc4)cc32)cn1,CHEMBL125386_active,ADA,Active
+Cn1c(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)nc2ccccc21,CHEMBL93280_active,ADA,Active
+CCCCCCCCCn1cc2c(N)ncnc2n1,CHEMBL189168_active,ADA,Active
+C[C@H](O)[C@@H](CCc1cccc2nc(-c3ccc(Cl)cc3)oc12)n1cnc(C(N)=O)c1,CHEMBL359803_active,ADA,Active
+C[C@H](O)[C@@H](CCc1cccc2oc(-c3ccc(Cl)cc3)nc12)n1cnc(C(N)=O)c1,CHEMBL436332_active,ADA,Active
+C[C@H](O)[C@@H](CCOc1ccc2ccccc2c1)n1cnc(C(N)=O)c1,CHEMBL92404_active,ADA,Active
+CCCCCCC(C(C)O)n1cnc2c(N)ccnc21,CHEMBL18838_active,ADA,Active
+C[C@H](O)[C@@H](CCc1cccc2ccccc12)n1cnc(C(N)=O)c1,CHEMBL93560_active,ADA,Active
+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCCCc4ccccc4)cc32)cn1,CHEMBL121939_active,ADA,Active
+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(OCCCCc4ccccc4)cc32)cn1,CHEMBL123620_active,ADA,Active
+C[C@H](O)[C@@H](CCc1cccc(Cl)c1Cl)n1cnc(C(N)=O)c1,CHEMBL328139_active,ADA,Active
+CCCCCCOc1ccc2c(c1)c(CC[C@H](CO)n1cnc(C(N)=O)c1)cn2C,CHEMBL125038_active,ADA,Active
+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(OCCCc4ccc(Cl)cc4)cc32)cn1,CHEMBL340557_active,ADA,Active
+CCCCCC[C@H]([C@H](C)O)[N+]1([O-])C(=O)Nc2c(N)ncnc21,CHEMBL332871_active,ADA,Active
+CC1=NC[C@@H](O)c2ncn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2N1,CHEMBL33910_active,ADA,Active
+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCc4cccnc4)cc32)cn1,CHEMBL340086_active,ADA,Active
+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(OCCCc4ccccc4)cc32)cn1,CHEMBL332298_active,ADA,Active
+CCCCCC(=O)Nc1ccc2ccn(CC[C@H](CO)n3cnc(C(N)=O)c3)c2c1,CHEMBL334197_active,ADA,Active
+Cn1cc(CC[C@H](CO)n2cnc(C(N)=O)c2)c2cc(OCCCc3ccccc3)ccc21,CHEMBL334172_active,ADA,Active
+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCc4ccccc4)cc32)cn1,CHEMBL338076_active,ADA,Active
+Cc1ccc(CCCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)cc1,CHEMBL124728_active,ADA,Active
+CCCCCCC(C(C)O)n1cnc(C(N)=O)c1,CHEMBL17825_active,ADA,Active
+Cc1ccc(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)cc1,CHEMBL121714_active,ADA,Active
+COC(=O)c1cc(C)ccc1CCCn1cnc2c1NC=NCC2O,CHEMBL35777_active,ADA,Active
+CCCCCC[C@H](CO)n1cnc2c(N)ncnc21,CHEMBL335918_active,ADA,Active
+CCCCCCC(C(C)O)n1cnc(C(=N)S)c1,CHEMBL18433_active,ADA,Active
+CNOC(=O)c1ccc(C)c(CCCn2cnc3c2NC=NCC3O)c1,CHEMBL36986_active,ADA,Active
+CCC/C=C/C[C@H]([C@H](C)O)n1cnc2c(N)ncnc21,CHEMBL81378_active,ADA,Active
+CCCCCCC(C(C)O)n1cc2c(N)ncnc2n1,CHEMBL190280_active,ADA,Active
+CCCCCCOc1ccc2ccn(CC[C@H](CO)n3cnc(C(N)=O)c3)c2c1,CHEMBL333809_active,ADA,Active
+CCCCCC[C@H]([C@@H](O)CO)n1cnc2c(N)ncnc21,CHEMBL132135_active,ADA,Active
+COc1ccc(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)cc1,CHEMBL125208_active,ADA,Active
+COC(=O)c1ccc(C)cc1CCCn1cnc2c1NC=NCC2O,CHEMBL290111_active,ADA,Active
+CCCCCCC(C(C)O)N1N=CC2C(N)=NC=NC21,CHEMBL193289_active,ADA,Active
+CCCCCC[C@@H](C(C)O)n1cnc2c(N)ncnc21,CHEMBL286164_active,ADA,Active
+COC(=O)c1ccc(C)c(CCCn2cnc3c2NC=NCC3O)c1,CHEMBL37183_active,ADA,Active
+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCCCCc4ccccc4)cc32)cn1,CHEMBL420174_active,ADA,Active
+C[C@@H](O)[C@H](COCCc1ccccc1)n1cnc2c(N)ncnc21,CHEMBL606664_active,ADA,Active
+CCCCCCC(C(C)O)n1cnc2cnccc21,CHEMBL329644_active,ADA,Active
+CCCCOC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc21,CHEMBL606665_active,ADA,Active
+CCCCCCC(C(C)O)n1cnc(C(N)=O)c1Cl,CHEMBL18078_active,ADA,Active
+COC(=O)c1ccc(OC)c(CCCn2cnc3c2NC=NCC3O)c1,CHEMBL290770_active,ADA,Active
+CCc1cccc(C[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)c1,CHEMBL43226_active,ADA,Active
+COC(=O)c1cccc(CCCn2cnc3c2NC=NCC3O)c1,CHEMBL290381_active,ADA,Active
+COC(=O)c1ccccc1CCCn1cnc2c1NC=NCC2O,CHEMBL290030_active,ADA,Active
+COC(=O)c1ccc2ccccc2c1CCCn1cnc2c1NC=NCC2O,CHEMBL37181_active,ADA,Active
+Nc1ccnc2c1ncn2C1CC(O)C(CO)O1,CHEMBL128787_active,ADA,Active
+CCCCOc1ccc2ccn(CC[C@H](CO)n3cnc(C(N)=O)c3)c2c1,CHEMBL125275_active,ADA,Active
+CNc1ccnc2c1ncn2C1CC(O)C(CO)O1,CHEMBL405920_active,ADA,Active
+OCC1OC(n2cnc3c(NO)ccnc32)CC1O,CHEMBL306270_active,ADA,Active
+CCCCCCC(C(C)O)n1cncn1,CHEMBL65628_active,ADA,Active
+CCCc1ccccc1C[C@H]([C@H](C)O)n1cnc2c(N)ncnc21,CHEMBL606666_active,ADA,Active
+Cc1ccc(C[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)cc1,CHEMBL43261_active,ADA,Active
+COC(=O)c1c(F)cccc1CCCn1cnc2c1NC=NCC2O,CHEMBL35724_active,ADA,Active
+CCCCCCCn1cnc2c1NC=NCC2O,CHEMBL38218_active,ADA,Active
+CCCCCCC(C(C)O)n1cnc(C(=O)NC)c1,CHEMBL17889_active,ADA,Active
+Nc1ccnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O,CHEMBL17351_active,ADA,Active
+CCCCCCCCn1cnc2c1NC=NCC2O,CHEMBL290949_active,ADA,Active
+CCCCCCn1cnc2c1NC=NCC2O,CHEMBL37246_active,ADA,Active
+CCCCCC[C@H]([C@@H](O)CO)n1cnc2c(N)nccc21,CHEMBL104714_active,ADA,Active
+CCOC(=O)c1cc(CCn2cnc3c2NC=NCC3O)c2c(c1Br)CCCC2,CHEMBL157669_active,ADA,Active
+CCCCCCCCn1cc2c(N)ncnc2n1,CHEMBL364717_active,ADA,Active
+CCCCCCC(C(C)O)n1cnc2cccnc21,CHEMBL96719_active,ADA,Active
+NC(=O)c1cn(C(CO)CCc2cccc3ccccc23)cn1,CHEMBL327830_active,ADA,Active
+CCCCCCC(C(C)O)n1cnnn1,CHEMBL292750_active,ADA,Active
+N=C(N)Nc1nc(-c2ccc(CNc3nc4ccccc4[nH]3)s2)cs1,CHEMBL93647_active,ADA,Active
+CCCCCCC(C(C)O)n1ccnc1,CHEMBL64503_active,ADA,Active
+O=C(OCc1ccccc1)c1cc2c(c(CCn3cnc4c3NC=NCC4O)c1)CCCC2,CHEMBL157723_active,ADA,Active
+CCCCCCCn1cc2c(N)ncnc2n1,CHEMBL426443_active,ADA,Active
+CCCCCC[C@H]([C@@H]1CO1)n1cnc2c(N)ncnc21,CHEMBL132985_active,ADA,Active
+CCCCCCC(C(C)O)n1cnc(C(=O)NCCO)c1,CHEMBL18188_active,ADA,Active
+COC(=O)CCCCCCCn1cnc2c1NC=NCC2O,CHEMBL38306_active,ADA,Active
+CCOC(=O)CCCCCCn1cnc2c1NC=NCC2O,CHEMBL37053_active,ADA,Active

Sanitized/Actives/actives_table_AKT1_sanitized.csv

@@ -0,0 +1,294 @@
+SMILES,Molecule Name,Target Name,Type
+NC[C@H](Cc1cccc(F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1,CHEMBL523586_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12,CHEMBL379300_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3c(c2)C(c2ccco2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,CHEMBL573326_active,AKT1,Active
+CC(C)(Cc1ccco1)C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21,CHEMBL210954_active,AKT1,Active
+CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@@H](CCN)c3ccccc3)cc21,CHEMBL1099297_active,AKT1,Active
+CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H](N)Cc3ccccc3)cc21,CHEMBL1098938_active,AKT1,Active
+Cc1n[nH]c2cnc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12,CHEMBL376569_active,AKT1,Active
+CCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4F)C3)c12,CHEMBL1171647_active,AKT1,Active
+NC1(COCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,CHEMBL597793_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ccc[nH]2)C(=O)N3)c1)Cc1ccccc1,CHEMBL388311_active,AKT1,Active
+Cc1n[nH]c2cnc(-c3cncc(OC[C@@H](N)Cc4cccc(C(F)(F)F)c4)c3)cc12,CHEMBL226898_active,AKT1,Active
+NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,CHEMBL263664_active,AKT1,Active
+NC[C@H](CC1CCCCC1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1,CHEMBL470598_active,AKT1,Active
+CCc1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1,CHEMBL572908_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5cc(F)ccc45)cnc3-c3ccoc3)cc12,CHEMBL607374_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3c(c2)C(c2cccs2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,CHEMBL572884_active,AKT1,Active
+CC(C)(Cc1cccs1)C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21,CHEMBL209826_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(I)c4)c3)cc12,CHEMBL229320_active,AKT1,Active
+O=c1ccc(-c2nnc(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)[nH]2)c[nH]1,CHEMBL488428_active,AKT1,Active
+Cc1n[nH]c2ncc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,CHEMBL596072_active,AKT1,Active
+Cc1n[nH]c2cnc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12,CHEMBL603197_active,AKT1,Active
+Cc1n[nH]c2cnc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,CHEMBL594933_active,AKT1,Active
+CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21,CHEMBL494089_active,AKT1,Active
+Cc1occc1-c1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1,CHEMBL596583_active,AKT1,Active
+COc1ccc2ccccc2c1C[C@H](N)COc1cncc(-c2ccc3[nH]nc(C)c3c2)c1,CHEMBL210403_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccc[nH]4)c3c2)c1)Cc1c[nH]c2ccccc12,CHEMBL572670_active,AKT1,Active
+CC(C)(Cc1cc[nH]c1)C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21,CHEMBL210940_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3[nH]nc(-c4cccs4)c3c2)c1)Cc1c[nH]c2ccccc12,CHEMBL576733_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3c(c2)C(Cc2ccco2)C(=O)N3)c1)Cc1ccccc1,CHEMBL575811_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3c(c2)/C(=C\c2ccco2)C(=O)N3)c1)Cc1ccccc1,CHEMBL226849_active,AKT1,Active
+N[C@H](COc1cnc(-c2ccco2)c(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12,CHEMBL378843_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3c(c2)C(F)(F)C(=O)N3)c1)Cc1c[nH]c2ccccc12,CHEMBL577377_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3c(c2)C(c2ccc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,CHEMBL576348_active,AKT1,Active
+CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,CHEMBL162_active,AKT1,Active
+CC(C)(Cc1ccc[nH]1)C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21,CHEMBL377603_active,AKT1,Active
+NC[C@H](Cc1ccncc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1,CHEMBL498051_active,AKT1,Active
+CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CN(C)C)cc21,CHEMBL1099290_active,AKT1,Active
+N#Cc1c[nH]c2ncnc(N3CC4(CCNCC4)c4ccccc43)c12,CHEMBL258837_active,AKT1,Active
+COc1cc2c(cc1Nc1nc(Nc3cccc4c3C(=O)NC4)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2,CHEMBL517163_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3[nH]nc(C4CC4)c3c2)c1)Cc1c[nH]c2ccccc12,CHEMBL572907_active,AKT1,Active
+Oc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12,CHEMBL506077_active,AKT1,Active
+COc1ccc(-c2nnc(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)[nH]2)cn1,CHEMBL446966_active,AKT1,Active
+NCC(C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)s1)c1ccccc1,CHEMBL512480_active,AKT1,Active
+CNCC(NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1,CHEMBL470410_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cc(Cl)ccc3O)cc12,CHEMBL605733_active,AKT1,Active
+N[C@H](CNc1nnc(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1,CHEMBL1080569_active,AKT1,Active
+CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H](N)c3ccccc3)cc21,CHEMBL1096634_active,AKT1,Active
+CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC[C@@H](N)Cc3ccccc3)c21,CHEMBL523859_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc5ccccc5c4)c3)cc12,CHEMBL210740_active,AKT1,Active
+O=C1Cc2cc(N[C@H](COc3cncc(-c4ccc5c(c4)CC(=O)N5)c3)Cc3c[nH]c4ccccc34)ccc2N1,CHEMBL212566_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3c(c2)C(C2CC2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,CHEMBL574269_active,AKT1,Active
+CC(C)(CC1CC1)C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21,CHEMBL378827_active,AKT1,Active
+Nc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(n6cnc(-c7ccccn7)c6)CC5)cc4)nc3ccn12,CHEMBL508794_active,AKT1,Active
+O=C1N=CC=C2N=C(c3ccc(CN4CCC(c5n[nH]c(-c6ccccn6)n5)CC4)cc3)C(c3ccccc3)=CC12,CHEMBL262341_active,AKT1,Active
+O=C1NCCc2nc(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)c(-c3ccccc3)cc21,CHEMBL446134_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1ccc2ccccc2c1,CHEMBL211018_active,AKT1,Active
+CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1,CHEMBL254099_active,AKT1,Active
+NC1(C(=O)NCc2ccc(Cl)cc2Cl)CCN(c2ncnc3[nH]ccc23)CC1,CHEMBL599849_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccccc4)c3c2)c1)Cc1c[nH]c2ccccc12,CHEMBL574764_active,AKT1,Active
+COc1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNCC3NC(=O)c3ccncc3)cc2)c1F,CHEMBL1202518_active,AKT1,Active
+CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(n5ncc6c(N)ncnc65)CC4)cc3)nc2n1,CHEMBL253693_active,AKT1,Active
+O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nnc(-c6cnccn6)[nH]5)CC4)cc3)c(-c3ccccc3)cc12,CHEMBL444136_active,AKT1,Active
+Clc1c[nH]c2ncnc(N3CCC4(CCNCC4)C3)c12,CHEMBL1173350_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3[nH]c(=O)oc3c2)c1)Cc1c[nH]c2ccccc12,CHEMBL575824_active,AKT1,Active
+Oc1nc2ccc(N[C@H](COc3cncc(-c4ccc5nc(O)sc5c4)c3)Cc3c[nH]c4ccccc34)cc2s1,CHEMBL209503_active,AKT1,Active
+CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5cc(-c6ccncc6)[nH]n5)CC4)cc3)nc2n1,CHEMBL404554_active,AKT1,Active
+N[C@H](CNc1ncc(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1,CHEMBL1081263_active,AKT1,Active
+COc1ccc(O)c(C(=O)c2ccc(C(=O)O[C@@H]3CCCNCC3NC(=O)c3ccncc3)cc2)c1F,CHEMBL1204096_active,AKT1,Active
+c1ccc(-c2cc3cnc(-n4ccnc4)nc3nc2-c2ccc(CN3CCC(c4nnc(-c5ccccn5)[nH]4)CC3)cc2)cc1,CHEMBL448926_active,AKT1,Active
+CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCNCCc3ccc(OC)cc3)c21,CHEMBL494060_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3c(c2)C(=O)C(=O)N3)c1)Cc1c[nH]c2ccccc12,CHEMBL574268_active,AKT1,Active
+c1ccc2c(C[C@@H](COc3cncc(-c4cc5ccncc5s4)c3)Nc3cc4ccncc4s3)c[nH]c2c1,CHEMBL211281_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc12,CHEMBL1080911_active,AKT1,Active
+c1ccc(-c2cc3ncccc3nc2-c2ccc(CN3CCC(c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,CHEMBL259753_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3c(c2)C(c2ccccc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,CHEMBL577379_active,AKT1,Active
+CC(C)(Cc1ccccc1)C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21,CHEMBL210034_active,AKT1,Active
+NCC(NC(=O)c1cc(C2CC2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1,CHEMBL512858_active,AKT1,Active
+CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CN3CCCC3)cc21,CHEMBL1096290_active,AKT1,Active
+CNc1nccc(-c2ccc(C(=O)N[C@H](CN)Cc3ccc(Cl)cc3Cl)s2)n1,CHEMBL213618_active,AKT1,Active
+Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2ccccc2)cc1-c1cnc2[nH]nc(C)c2n1,CHEMBL594755_active,AKT1,Active
+N[C@H](COc1cncc(-c2cc3c(-c4ccco4)n[nH]c3cn2)c1)Cc1ccccc1,CHEMBL375485_active,AKT1,Active
+O=Nc1c(O)[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(O)c(N=O)c5c4)c3)Cc3c[nH]c4ccccc34)cc12,CHEMBL376959_active,AKT1,Active
+CC(C)(C)c1ccc(CC2(N)CCN(c3ccnc4[nH]ncc34)CC2)cc1,CHEMBL603675_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4csc5ccccc45)c3)cc12,CHEMBL263510_active,AKT1,Active
+Cc1n[nH]c2cnc(-c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCNCC5)c4)c3)cc12,CHEMBL576372_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1n[nH]c2ccccc12,CHEMBL211827_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCNCC5)c4)c3)cc12,CHEMBL226745_active,AKT1,Active
+O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nnc(-c6ncccn6)[nH]5)CC4)cc3)c(-c3ccccc3)cc12,CHEMBL447114_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3c(c2)C(c2ncc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,CHEMBL579053_active,AKT1,Active
+CC(C)(Cc1ncc[nH]1)C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21,CHEMBL210209_active,AKT1,Active
+NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ccnc3[nH]ccc23)CC1,CHEMBL599448_active,AKT1,Active
+c1ccc(-c2cc3cnccc3nc2-c2ccc(CN3CCC(c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,CHEMBL259967_active,AKT1,Active
+N[C@H](COc1cncc(-c2cnc3c(c2)CC(=O)N3)c1)Cc1c[nH]c2ccccc12,CHEMBL575385_active,AKT1,Active
+Oc1nc2ccc(N[C@H](COc3cncc(-c4ccc5nc(O)oc5c4)c3)Cc3c[nH]c4ccccc34)cc2o1,CHEMBL209281_active,AKT1,Active
+CC1(C)CCCN(c2ccc(O)c(C(=O)c3ccc(C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c4ccncc4)cc3)c2)C1,CHEMBL534916_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ncccc45)cnc3-c3ccoc3)cc12,CHEMBL594310_active,AKT1,Active
+NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1,CHEMBL1079175_active,AKT1,Active
+N[C@H](CNc1ncc(-c2ccc3[nH]c(=O)oc3c2)s1)Cc1ccc(C(F)(F)F)cc1,CHEMBL1081852_active,AKT1,Active
+CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC3CCNCC3)c21,CHEMBL522857_active,AKT1,Active
+CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCNC3)c21,CHEMBL494088_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3cncc(NC[C@@H](N)Cc4ccccc4)c3)cc12,CHEMBL207338_active,AKT1,Active
+N[C@H](COc1cncc(-c2cc3c(-c4ccccc4)n[nH]c3cn2)c1)Cc1ccccc1,CHEMBL226383_active,AKT1,Active
+CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(N)s5)CC4)cc3)nc2n1,CHEMBL403356_active,AKT1,Active
+N[C@H](CNc1ncc(-c2ccc3[nH]ncc3c2)s1)Cc1ccc(C(F)(F)F)cc1,CHEMBL1081829_active,AKT1,Active
+CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(C(=O)Nc5ccncc5)CC4)cc3)nc2n1,CHEMBL252856_active,AKT1,Active
+N[C@H](CNc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12,CHEMBL203624_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3[nH]nc(-c4nccs4)c3c2)c1)Cc1c[nH]c2ccccc12,CHEMBL574995_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5cccnc45)cnc3-c3ccoc3)cc12,CHEMBL605838_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccoc3)cc12,CHEMBL595709_active,AKT1,Active
+CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCNCC3)c21,CHEMBL521658_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3c(c2)C(c2ccccn2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,CHEMBL573334_active,AKT1,Active
+CC(C)(Cc1ccccn1)C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21,CHEMBL211774_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3c(c2)C(c2cccnc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,CHEMBL576386_active,AKT1,Active
+CC(C)(Cc1cccnc1)C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21,CHEMBL211690_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12,CHEMBL596073_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccncc45)cnc3-c3ccoc3)cc12,CHEMBL593142_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc5c(c4)OC(F)(F)C(F)(F)O5)c3)cc12,CHEMBL226744_active,AKT1,Active
+Cc1n[nH]c2cnc(-c3cncc(OC[C@@H](N)Cc4cccc5c4OC(F)(F)O5)c3)cc12,CHEMBL576135_active,AKT1,Active
+N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12,CHEMBL383541_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc5c4OC(F)(F)O5)c3)cc12,CHEMBL227326_active,AKT1,Active
+CNC(=O)Nc1ccc(CNc2c(C(=O)Nc3ccc(SC(F)(F)F)cc3)cnn2C)cn1,CHEMBL247797_active,AKT1,Active
+CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCC(=O)c4ccccc4N)cc3)nc2n1,CHEMBL252456_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccc[nH]3)cc12,CHEMBL594749_active,AKT1,Active
+Cn1c(=O)[nH]c2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc21,CHEMBL1082016_active,AKT1,Active
+NCC(NC(=O)c1ccc(-c2c[nH]c3ncccc23)s1)c1ccccc1,CHEMBL470192_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3c(c2)CC(=O)N3)c1)Cc1ccccc1,CHEMBL226848_active,AKT1,Active
+Cc1c[nH]c2ncnc(N3CCC(N)(CNC(=O)Oc4ccccc4)C3)c12,CHEMBL1171840_active,AKT1,Active
+N[C@H](CNc1cc(-c2ccc3cnccc3c2)no1)Cc1ccc(C(F)(F)F)cc1,CHEMBL1081104_active,AKT1,Active
+Nc1ncnc2nc(-c3ccc(CN4CCC(c5nc6ccc(F)cc6[nH]5)CC4)cc3)c(-c3ccccc3)cc12,CHEMBL253457_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3[nH]nc(N4CCOCC4)c3c2)c1)Cc1c[nH]c2ccccc12,CHEMBL578418_active,AKT1,Active
+N[C@H](CNc1ncc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1,CHEMBL1081831_active,AKT1,Active
+O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4nc3-c3ccccc3)cc2)CC1,CHEMBL408151_active,AKT1,Active
+O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc(-n5cnnn5)ccc4nc3-c3ccccc3)cc2)CC1,CHEMBL574289_active,AKT1,Active
+c1ccc(-c2cc3ccncc3nc2-c2ccc(CN3CCC(c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,CHEMBL259968_active,AKT1,Active
+C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1,CHEMBL575448_active,AKT1,Active
+CNC(=O)Nc1ccc(CNc2ncsc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cn1,CHEMBL247250_active,AKT1,Active
+NCC(NC(=O)c1cc(-c2c[nH]c3ncccc23)cs1)c1ccccc1,CHEMBL512305_active,AKT1,Active
+N[C@H](CNc1ncc(-c2ccc3[nH]c(=O)sc3c2)s1)Cc1ccc(C(F)(F)F)cc1,CHEMBL1081853_active,AKT1,Active
+CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1,CHEMBL521851_active,AKT1,Active
+CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(C(N)=O)CC4)cc3)nc2n1,CHEMBL252457_active,AKT1,Active
+CCn1c(-c2nonc2N)nc2c(-c3cc[nH]c3)ncc(OCCCN)c21,CHEMBL523057_active,AKT1,Active
+CCn1c(-c2nonc2N)nc2c(-c3ccc[nH]3)ncc(OCCCN)c21,CHEMBL493251_active,AKT1,Active
+Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(C#Cc4cccnc4)ccc3ncc21,CHEMBL255592_active,AKT1,Active
+O=c1ccc(-c2cc(C3CCN(Cc4ccc(-c5nc6ncccc6cc5-c5ccccc5)cc4)CC3)n[nH]2)c[nH]1,CHEMBL260184_active,AKT1,Active
+N[C@H](CNc1ncc(-c2ccc3cncnc3c2)s1)Cc1ccc(C(F)(F)F)cc1,CHEMBL1081296_active,AKT1,Active
+NCC(NC(=O)c1cc(-c2ccnc3[nH]ccc23)cs1)c1ccccc1,CHEMBL512672_active,AKT1,Active
+N[C@H](CCc1cc(-c2ccc3cnccc3c2)no1)Cc1ccc(C(F)(F)F)cc1,CHEMBL1081105_active,AKT1,Active
+CNC(=O)Nc1ccc(CNc2c(C(=O)Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)cnn2C)cn1,CHEMBL247619_active,AKT1,Active
+c1ccc2c(C[C@@H](COc3cncc(-c4ccc5nonc5c4)c3)Nc3ccc4nonc4c3)c[nH]c2c1,CHEMBL207217_active,AKT1,Active
+Clc1c[nH]c2ncnc(N3CCc4nc[nH]c4C3)c12,CHEMBL259833_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc5c(c4)OCO5)c3)cc12,CHEMBL227325_active,AKT1,Active
+c1ccc(-c2cc3cccnc3nc2-c2ccc(CN3CCC(c4cc(-c5ccccn5)[nH]n4)CC3)cc2)cc1,CHEMBL259982_active,AKT1,Active
+O=C1C[C@H]2OCC3=C(C(=O)c4ccccc4C3=O)[C@H]2O1,CHEMBL475400_active,AKT1,Active
+c1ccc(-c2cc3cccnc3nc2-c2ccc(CN3CCC(c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,CHEMBL260670_active,AKT1,Active
+Cc1nc2cnc3ccc(C#Cc4cccnc4)cc3c2n1-c1ccc(C(C)C#N)cc1,CHEMBL270638_active,AKT1,Active
+CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4nnc(N)s4)cc3)nc2n1,CHEMBL252455_active,AKT1,Active
+NCC(NC(=O)c1cc(-c2ccccc2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1,CHEMBL470200_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccsc3)cc12,CHEMBL604060_active,AKT1,Active
+Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(n6c(O)nc7ccccc76)CC5)cc4)nc3c2)n1,CHEMBL180058_active,AKT1,Active
+Cc1c[nH]c2ncnc(N3CCC(N)(CNC=O)C3)c12,CHEMBL1173384_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3cnc(C#Cc4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,CHEMBL378211_active,AKT1,Active
+O=C1C[C@H]2O[C@H](c3cccs3)C3=C(C(=O)c4ccccc4C3=O)[C@H]2O1,CHEMBL475401_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3cnc(-c4ccco4)cc3c2)c1)Cc1c[nH]c2ccccc12,CHEMBL210333_active,AKT1,Active
+O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc5nc[nH]c5cc4nc3-c3ccccc3)cc2)CC1,CHEMBL258844_active,AKT1,Active
+CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4n[nH]c(-c5ccccc5)n4)cc3)nc2n1,CHEMBL252261_active,AKT1,Active
+O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccc(-c5nn[nH]n5)cc4nc3-c3ccccc3)cc2)CC1,CHEMBL271091_active,AKT1,Active
+NCC(NC(=O)c1cc(-c2cccnc2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1,CHEMBL469357_active,AKT1,Active
+NCC(NC(=O)c1cc(-c2cn[nH]c2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1,CHEMBL470202_active,AKT1,Active
+O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccc(-n5cnnn5)cc4nc3-c3ccccc3)cc2)CC1,CHEMBL574476_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1csc2ccccc12,CHEMBL211865_active,AKT1,Active
+CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nc(-c6cccnc6)no5)CC4)cc3)nc2n1,CHEMBL404553_active,AKT1,Active
+N[C@H](COc1cncc(/C=C/c2ccnc(NC3CC3)c2)c1)Cc1c[nH]c2ccccc12,CHEMBL203275_active,AKT1,Active
+Cc1nc2ccccc2n1C1CCN(Cc2ccc(-c3nc4ncnc(N)c4cc3-c3ccccc3)cc2)CC1,CHEMBL402579_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)CCCc4ccccc4)c3)cc12,CHEMBL211186_active,AKT1,Active
+O=C1C[C@H]2O[C@H](COCc3ccccc3)C3=C(C(=O)c4ccccc4C3=O)[C@H]2O1,CHEMBL493359_active,AKT1,Active
+c1ccc(-c2nc3ccccc3nc2-c2ccc(CN3CCC(c4cc(-c5ccncc5)[nH]n4)CC3)cc2)cc1,CHEMBL261542_active,AKT1,Active
+N[C@H](CNc1ncc(-c2ccc3nnn(N)c3c2)s1)Cc1ccc(C(F)(F)F)cc1,CHEMBL1081830_active,AKT1,Active
+COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5cccc(Cl)c5)c4)cc3c2cc1OC,CHEMBL1096271_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cccs3)cc12,CHEMBL594748_active,AKT1,Active
+N[C@H](CNc1cnc(Cl)c(/C=C/c2ccncc2)c1)CC1CNc2ccccc21,CHEMBL381703_active,AKT1,Active
+CCn1c(-c2nonc2N)nc2c(C#CC3CC3)ncc(OCCCN)c21,CHEMBL494882_active,AKT1,Active
+CCn1c(-c2nonc2N)nc2c(-c3ccoc3)ncc(OCCCN)c21,CHEMBL445180_active,AKT1,Active
+O=C1C[C@H]2O[C@@H](c3ccc(O)cc3)C3=C(C(=O)c4ccccc4C3=O)[C@H]2O1,CHEMBL493360_active,AKT1,Active
+CC(C)=C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21,CHEMBL575384_active,AKT1,Active
+O=P(O)(O)Oc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1OP(=O)(O)O,CHEMBL595349_active,AKT1,Active
+Nc1ncnc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,CHEMBL402199_active,AKT1,Active
+O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc5cn[nH]c5cc4nc3-c3ccccc3)cc2)CC1,CHEMBL180231_active,AKT1,Active
+N[C@H](CNc1nnc(-c2ccc3cnccc3c2)o1)Cc1ccc(C(F)(F)F)cc1,CHEMBL1081119_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1cnc2ccccc2c1,CHEMBL437122_active,AKT1,Active
+Nc1n[nH]c2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,CHEMBL270157_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1ccccc1,CHEMBL210020_active,AKT1,Active
+CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4cccnc4)cc3)nc2n1,CHEMBL403354_active,AKT1,Active
+N[C@H](CNc1ncc(-c2ccc3c(c2)CNC3=O)s1)Cc1ccc(C(F)(F)F)cc1,CHEMBL1081029_active,AKT1,Active
+CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4c[nH]cn4)cc3)nc2n1,CHEMBL252054_active,AKT1,Active
+O=C1C[C@H]2O[C@H](c3ccsc3)C3=C(C(=O)c4ccccc4C3=O)[C@H]2O1,CHEMBL521638_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3[nH]c(=O)sc3c2)c1)Cc1c[nH]c2ccccc12,CHEMBL577134_active,AKT1,Active
+O=C1Cc2ccc(N[C@H](COc3cncc(-c4ccc5c(n4)NC(=O)C5)c3)Cc3c[nH]c4ccccc34)nc2N1,CHEMBL211434_active,AKT1,Active
+NCC(NCc1ccc(-c2ccnc3[nH]ccc23)s1)c1ccccc1,CHEMBL469560_active,AKT1,Active
+C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1,CHEMBL228654_active,AKT1,Active
+Cc1n[nH]c2c[n+]([O-])c(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12,CHEMBL226381_active,AKT1,Active
+c1ccc(-c2cc3cccnc3nc2-c2ccc(CN3CCC(c4cc(-c5ccncc5)[nH]n4)CC3)cc2)cc1,CHEMBL261540_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3cnc(-c4ccncc4)cc3c2)c1)Cc1c[nH]c2ccccc12,CHEMBL209564_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(-c5ccccc5)c4)c3)cc12,CHEMBL389468_active,AKT1,Active
+Nc1ncnc2nc(-c3ccc(CN4CCC(n5cnc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)cc12,CHEMBL255360_active,AKT1,Active
+CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCCn4ccnc4)cc3)nc2n1,CHEMBL252259_active,AKT1,Active
+CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4nc[nH]n4)cc3)nc2n1,CHEMBL252055_active,AKT1,Active
+N[C@H](CNc1ncc(-c2ccc3nnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1,CHEMBL1081974_active,AKT1,Active
+N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1csc2ccccc12,CHEMBL206183_active,AKT1,Active
+N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1ccc2ccccc2c1,CHEMBL381328_active,AKT1,Active
+N[C@H](COc1cncc(/C=C/c2ccnc(NCc3ccccc3)c2)c1)Cc1c[nH]c2ccccc12,CHEMBL381610_active,AKT1,Active
+Oc1nc2cc(N[C@H](COc3cncc(-c4ccc5[nH]c(O)nc5c4)c3)Cc3c[nH]c4ccccc34)ccc2[nH]1,CHEMBL209231_active,AKT1,Active
+C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1cc([C@H]3C[C@@H](N(C)C)[C@H](O)[C@@H](C)O3)ccc1C2=O,CHEMBL475838_active,AKT1,Active
+Cc1nnc(-c2ccccc2Nc2ncnc3[nH]ccc23)[nH]1,CHEMBL428963_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3c(c2)C(c2c[nH]c4ccccc24)C(=O)N3)c1)Cc1c[nH]c2ccccc12,CHEMBL573096_active,AKT1,Active
+CC(C)(Cc1c[nH]c2ccccc12)C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21,CHEMBL210237_active,AKT1,Active
+NCCNC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1,CHEMBL470409_active,AKT1,Active
+COc1ccc(O)c(C(=O)c2ccc(/C=C/[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F,CHEMBL1204095_active,AKT1,Active
+O=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc2c1,CHEMBL273160_active,AKT1,Active
+c1ccc(-c2cc(-c3nn[nH]n3)cnc2-c2ccc(CNCc3ccc(-c4csnn4)cc3)cc2)cc1,CHEMBL425155_active,AKT1,Active
+N[C@H](COc1cncc(-c2cc3ccncc3s2)c1)Cc1c[nH]c2ccccc12,CHEMBL516429_active,AKT1,Active
+O=C1Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)C(=O)C(=O)N5)c3)Cc3c[nH]c4ccccc34)cc2C1=O,CHEMBL377687_active,AKT1,Active
+N[C@H](CNc1nnc(-c2ccc3[nH]nc(C4CC4)c3c2)s1)Cc1ccc(C(F)(F)F)cc1,CHEMBL1081437_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cnc5ccccc5c4)c3)cc12,CHEMBL379868_active,AKT1,Active
+N[C@H](COc1cncc2nc(-c3ccncc3)ccc12)Cc1c[nH]c2ccccc12,CHEMBL207496_active,AKT1,Active
+CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4nccs4)cc3)nc2n1,CHEMBL252056_active,AKT1,Active
+N[C@H](CCc1cnc(Cl)c(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12,CHEMBL203329_active,AKT1,Active
+NC1CCCN(c2ncnc3[nH]cc(Cl)c23)C1,CHEMBL1173349_active,AKT1,Active
+CCn1c(-c2nonc2N)nc2cncc(CNC3CCNCC3)c21,CHEMBL188434_active,AKT1,Active
+N[C@H](COc1cncc(CCc2ccncc2)c1)Cc1c[nH]c2ccccc12,CHEMBL575646_active,AKT1,Active
+N[C@H](CNc1cncc(Oc2cccc3cnccc23)c1)Cc1c[nH]c2ccccc12,CHEMBL206732_active,AKT1,Active
+N[C@H](COc1cncc(C#Cc2ccncc2)c1)Cc1c[nH]c2ccccc12,CHEMBL206208_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3nnccc3c2)c1)Cc1c[nH]c2ccccc12,CHEMBL573394_active,AKT1,Active
+CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCC(N)=O)cc3)nc2n1,CHEMBL276130_active,AKT1,Active
+CC(=O)Nc1ccc(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)cc1,CHEMBL381785_active,AKT1,Active
+Cn1cccc1-c1n[nH]c2cnc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12,CHEMBL375486_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)c4ccccc4)c3)cc12,CHEMBL378870_active,AKT1,Active
+Fc1ccc2[nH]c(C3CCN(Cc4ccc(-c5ncc(-c6nn[nH]n6)cc5-c5ccccc5)cc4)CC3)nc2c1,CHEMBL181730_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3cncc(SC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12,CHEMBL378759_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccncc2)c1)Cc1c[nH]c2ccccc12,CHEMBL208199_active,AKT1,Active
+c1ccc(-c2cc3cccnc3nc2-c2ccc(CN3CCC(c4cc(-c5cccnc5)[nH]n4)CC3)cc2)cc1,CHEMBL407733_active,AKT1,Active
+NCC(CNc1ccc(-c2ccnc3[nH]ccc23)s1)c1ccccc1,CHEMBL469561_active,AKT1,Active
+N#Cc1cc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)nc1Cl,CHEMBL270388_active,AKT1,Active
+CC1(C)CCCNC1c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F,CHEMBL536485_active,AKT1,Active
+N[C@H](CNc1cncc(Nc2cccc3cnccc23)c1)Cc1c[nH]c2ccccc12,CHEMBL205994_active,AKT1,Active
+N[C@H](COc1cncc(/C=C/c2ccncc2)c1)C(c1ccccc1)c1ccccc1,CHEMBL203434_active,AKT1,Active
+Cn1nnnc1-c1cnc(-c2ccc(CN3CCC(n4c(O)nc5ccccc54)CC3)cc2)c(-c2ccccc2)c1,CHEMBL182101_active,AKT1,Active
+O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3ncc(-c4nnn[nH]4)cc3-c3ccccc3)cc2)CC1,CHEMBL270847_active,AKT1,Active
+N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cncc(/C=C/c2ccncc2)c1,CHEMBL205415_active,AKT1,Active
+NCC(c1ccccc1)c1cncc(/C=C/c2ccncc2)c1,CHEMBL383254_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3cncc(OCC[C@@H](N)Cc4ccccc4)c3)cc12,CHEMBL211084_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(OCCC5CCNCC5)c4)c3)cc12,CHEMBL388310_active,AKT1,Active
+O=C1C[C@H]2OC3(CCCC3)C3=C(C(=O)c4ccccc4C3=O)[C@H]2O1,CHEMBL504537_active,AKT1,Active
+N[C@H](COc1cnc2ccc(-c3ccncc3)cc2c1)Cc1c[nH]c2ccccc12,CHEMBL206819_active,AKT1,Active
+COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5c[nH]c6ccccc56)c4)cc3c2cc1OC,CHEMBL1095612_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3cnc(-c4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,CHEMBL210544_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3ncccc3c2)c1)Cc1c[nH]c2ccccc12,CHEMBL573393_active,AKT1,Active
+CC[C@@H](N)COc1cncc(-c2cc3c(cnc4cc(OC)c(OC)cc43)c(N)n2)c1,CHEMBL1094320_active,AKT1,Active
+N#Cc1cccc(C[C@H](N)COc2cncc(/C=C/c3ccncc3)c2)c1,CHEMBL205410_active,AKT1,Active
+N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1cccc2ccccc12,CHEMBL205871_active,AKT1,Active
+N[C@H](COc1cncc(-c2cccc3cnccc23)c1)Cc1c[nH]c2ccccc12,CHEMBL581848_active,AKT1,Active
+CCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(OCCCN)c21,CHEMBL493250_active,AKT1,Active
+CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[C@@H](N)C3)c21,CHEMBL523695_active,AKT1,Active
+COc1ccc(O)c(C(=O)c2ccc(CO[C@@H]3CCCNCC3NC(=O)c3ccncc3)cc2)c1F,CHEMBL1202525_active,AKT1,Active
+Oc1nc2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccccc4cc3-c3ccccc3)cc2)CC1,CHEMBL359864_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)CC4CCCCC4)c3)cc12,CHEMBL212259_active,AKT1,Active
+CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,CHEMBL603852_active,AKT1,Active
+N[C@H](CNc1cnc(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1,CHEMBL1081425_active,AKT1,Active
+N[C@H](CNc1nnc(-c2ccc3[nH]nc(-c4ccccc4)c3c2)s1)Cc1cccc(C(F)(F)F)c1,CHEMBL1081438_active,AKT1,Active
+CCC[C@H]1O[C@H](CC(=O)O)CC2=C1C(=O)c1c(O)cccc1C2=O,CHEMBL444165_active,AKT1,Active
+Nc1ccc(S(=O)(=O)Nc2nncs2)cc1,CHEMBL286737_active,AKT1,Active
+Nc1noc2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc12,CHEMBL1081660_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)c1ccccc1,CHEMBL207373_active,AKT1,Active
+c1ccc(-c2cc(C3CCN(Cc4ccc(-c5nc6ncccc6cc5-c5ccccc5)cc4)CC3)n[nH]2)cc1,CHEMBL429703_active,AKT1,Active
+c1ccc2c(C[C@@H](COc3cncc(-c4cc5cnccc5s4)c3)Nc3cc4cnccc4s3)c[nH]c2c1,CHEMBL211224_active,AKT1,Active
+CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCNCC3)c21,CHEMBL493066_active,AKT1,Active
+CCn1c(-c2nonc2N)nc2cncc(C(=O)NC3CCNCC3)c21,CHEMBL494662_active,AKT1,Active
+Cc1c[nH]c2ncnc(N3CC[C@H](NS(=O)(=O)c4ccccc4)C3)c12,CHEMBL1173697_active,AKT1,Active
+N[C@H](CNc1ncc(-c2ccc3cn[nH]c3c2)s1)Cc1ccc(C(F)(F)F)cc1,CHEMBL1079625_active,AKT1,Active
+CCn1c(-c2nonc2N)nc2cncc(C(=O)NC3CCCNC3)c21,CHEMBL493067_active,AKT1,Active
+CC(C)(CC1CCCN1)C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21,CHEMBL207139_active,AKT1,Active
+N[C@@H](Cc1cccc2ccccc12)C(=O)Nc1cncc(/C=C/c2ccncc2)c1,CHEMBL383527_active,AKT1,Active
+N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)CC1CCCCC1,CHEMBL209638_active,AKT1,Active
+Cc1c[nH]c2ncnc(N3CC[C@H](NC(=O)Nc4ccccc4)C3)c12,CHEMBL1173304_active,AKT1,Active
+Cc1c[nH]c2ncnc(N3CC[C@H](NC(=O)c4ccccc4)C3)c12,CHEMBL1170238_active,AKT1,Active
+Cc1n[nH]c2cnc(-c3cncc(OC[C@@H](N)Cc4cccc(OCCN5CCOCC5)c4)c3)cc12,CHEMBL575428_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(OCCN5CCOCC5)c4)c3)cc12,CHEMBL415220_active,AKT1,Active
+Cn1cc(C(CN)Oc2cncc(/C=C/c3ccncc3)c2)c2ccccc21,CHEMBL574290_active,AKT1,Active
+Cc1nc(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)[nH]c1=O,CHEMBL178397_active,AKT1,Active
+Cn1cc(C(CN)c2cncc(/C=C/c3ccncc3)c2)c2ccccc21,CHEMBL202937_active,AKT1,Active
+CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCCN4CCN(C)CC4)cc3)nc2n1,CHEMBL251860_active,AKT1,Active
+Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccco3)cc12,CHEMBL595708_active,AKT1,Active
+N#Cc1cnc(-c2ccc(CN3CCC(c4nc5cc(F)ccc5[nH]4)CC3)cc2)c(-c2ccccc2)c1,CHEMBL368010_active,AKT1,Active
+COc1cc(-c2ccc3c(c2)Nc2ccc(CC(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1N,CHEMBL395080_active,AKT1,Active

Sanitized/Actives/actives_table_AMPC_sanitized.csv

@@ -0,0 +1,49 @@
+SMILES,Molecule Name,Target Name,Type
+O=C(O)c1ccc(NS(=O)(=O)c2ccsc2C(=O)O)c(O)c1,116_active,AMPC,Active
+O=C(O)c1ccc(NS(=O)(=O)c2ccsc2C(=O)[O-])cc1,113_active,AMPC,Active
+O=C(O)c1cccc(NS(=O)(=O)c2ccsc2C(=O)[O-])c1,114_active,AMPC,Active
+O=C(O)c1ccc(NS(=O)(=O)c2ccsc2C(=O)[O-])cc1Cl,115_active,AMPC,Active
+O=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1cccc3ccccc13)C(=O)O)C2=O,211_active,AMPC,Active
+O=C(O)c1sccc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1,119_active,AMPC,Active
+O=C(O)c1sccc1S(=O)(=O)Nc1ccccc1[N+](=O)[O-],118_active,AMPC,Active
+O=C(O)c1sccc1S(=O)(=O)Nc1ccccc1N1CCCCC1,104_active,AMPC,Active
+O=C(O)c1sccc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1,117_active,AMPC,Active
+O=C(O)C[C@@H](Cc1cccc2ccccc12)N1C(=O)c2ccc(C(=O)O)cc2C1=O,208_active,AMPC,Active
+O=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1c[nH]c3ccccc13)C(=O)O)C2=O,210_active,AMPC,Active
+O=C(O)c1sccc1S(=O)(=O)Nc1ccc(Cl)cc1,106_active,AMPC,Active
+O=C(O)c1sccc1S(=O)(=O)NCc1ccccc1,111_active,AMPC,Active
+O=C(O)c1sccc1S(=O)(=O)Nc1ccc(Br)cc1,112_active,AMPC,Active
+O=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1ccc(O)cc1)C(=O)O)C2=O,203_active,AMPC,Active
+O=C(O)c1ccc2c(c1)C(=O)N([C@@H](Cc1cnn[nH]1)Cc1cccc3ccccc13)C2=O,207_active,AMPC,Active
+O=C(O)c1ccccc1S(=O)(=O)Nc1ccc(Cl)cc1,109_active,AMPC,Active
+Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)c(C)s2)cc1,107_active,AMPC,Active
+Cc1oc(C)c(S(=O)(=O)Nc2cccs2)c1C(=O)O,105_active,AMPC,Active
+NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccsc2C(=O)O)cc1,103_active,AMPC,Active
+O=C(O)c1ccc2c(c1)C(=O)N(C(Cc1ccc(O)cc1)C(=O)O)C2=O,201_active,AMPC,Active
+COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1,120_active,AMPC,Active
+O=C(O)c1ccc2c(c1)C(=O)N(C(Cc1ccccc1)C(=O)O)C2=O,202_active,AMPC,Active
+O=C(O)c1sccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1,121_active,AMPC,Active
+O=C(O)c1sccc1NS(=O)(=O)c1ccc(Cl)cc1,108_active,AMPC,Active
+O=S(=O)(O)CCCSc1nc2ccccc2s1,102_active,AMPC,Active
+O=C(O)c1ccccc1C(=O)Nc1ccc(Cl)cc1,110_active,AMPC,Active
+O=C(O)c1ccc2c(c1)C(=O)N(CCc1ccc(O)cc1)C2=O,206_active,AMPC,Active
+O=C(O)CCSc1nc2ccccc2s1,101_active,AMPC,Active
+Cc1ccoc1C(=O)Nc1ccccc1C(=O)[O-],309_active,AMPC,Active
+O=C(O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,205_active,AMPC,Active
+CC(C)CNC(=O)[C@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2,302_active,AMPC,Active
+O=C([O-])c1cnc(-c2ccccc2)[nH]1,312_active,AMPC,Active
+CC(C)CC(C(=O)O)N1C(=O)c2ccc(C(=O)O)cc2C1=O,213_active,AMPC,Active
+CSCCC(C(=O)O)N1C(=O)c2ccc(C(=O)O)cc2C1=O,212_active,AMPC,Active
+O=C1C=C(S(=O)(=O)[O-])[C@H]2C=CC=C[C@H]2C1=O,314_active,AMPC,Active
+NS(=O)(=O)c1ccccc1C(=O)[O-],306_active,AMPC,Active
+C[C@H](C(=O)[O-])N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O,301_active,AMPC,Active
+C[C@H](O)[C@H](C(=O)[O-])N1C(=O)c2ccccc2C1=O,304_active,AMPC,Active
+Cc1nc2ccc(P(=O)([O-])[O-])cc2s1,319_active,AMPC,Active
+CCc1ccc(N2C[C@@H](C(=O)[O-])CC2=O)cc1,310_active,AMPC,Active
+O=C([O-])[C@H]1CC(=O)N(c2ccccc2O)C1,308_active,AMPC,Active
+C[P@](=O)(O)CC(=O)[O-],313_active,AMPC,Active
+CCc1c(C)[nH]n(-c2nnn[n-]2)c1=O,303_active,AMPC,Active
+Nc1onc(-c2ccc(Cl)cc2)c1C(=O)[O-],317_active,AMPC,Active
+O=C([O-])CN1C(=O)O[C@@H](c2ccccc2)C1=O,307_active,AMPC,Active
+O=C([O-])[C@@H]1CCCC[C@@H]1c1nnc(S)[nH]1,320_active,AMPC,Active
+CC(=O)Nc1sccc1C(=O)[O-],322_active,AMPC,Active

Sanitized/Actives/actives_table_CASP3_sanitized.csv

@@ -0,0 +1,200 @@
+SMILES,Molecule Name,Target Name,Type
+CCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O,CHEMBL180669_active,CASP3,Active
+CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1cccc(NC(=O)[C@H](CC(=O)O)NC(C)=O)c1=O,CHEMBL178116_active,CASP3,Active
+COc1ccc(S(C)(=O)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C,CHEMBL425699_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nonc2C)c1=O,CHEMBL433771_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2cncs2)c1=O,CHEMBL180273_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1CCc2ccccc2C1)n1ccnc(NCc2nonc2C)c1=O,CHEMBL360788_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O,CHEMBL180623_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CN[C@@H](C)c1ccccc1)n1ccnc(NCc2nonc2C)c1=O,CHEMBL181274_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1Cc2ccccc2C1)n1ccnc(NCc2nonc2C)c1=O,CHEMBL367356_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCn2cncn2)c1=O,CHEMBL181948_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1CCCCC1)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O,CHEMBL434147_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1C2CCC1CC2)n1ccnc(NCc2nonc2C)c1=O,CHEMBL178674_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nccs2)c1=O,CHEMBL181768_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1CCCC1)n1ccnc(NCc2nonc2C)c1=O,CHEMBL424789_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2cccs2)c1=O,CHEMBL361613_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2ccon2)c1=O,CHEMBL362191_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nc(C)no2)c1=O,CHEMBL360956_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2cc(C)no2)c1=O,CHEMBL180763_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCCc2nc(C)no2)c1=O,CHEMBL361983_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2ccccc2)o1)n1ccnc(NCc2nonc2C)c1=O,CHEMBL179066_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCCOC)c1=O,CHEMBL359643_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2noc(C)n2)c1=O,CHEMBL178280_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCc2nc(C)no2)c1=O,CHEMBL360915_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCn2cccn2)c1=O,CHEMBL447233_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(Nc2ccc3sc(C)nc3c2)c1=O,CHEMBL181775_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1CCOCC1)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O,CHEMBL178775_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCC2COc3ccccc3O2)c1=O,CHEMBL362213_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCCN2CCCC2=O)c1=O,CHEMBL182103_active,CASP3,Active
+O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21,CHEMBL213759_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nnc(-c3ccccc3)o2)c1=O,CHEMBL220238_active,CASP3,Active
+O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3F)cc21,CHEMBL456799_active,CASP3,Active
+CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)N[C@H]1CC(=O)OC1O)C(C)C,CHEMBL92780_active,CASP3,Active
+COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2C,CHEMBL216819_active,CASP3,Active
+O=C1C2=NCC3(CCC3)CN2c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21,CHEMBL595807_active,CASP3,Active
+COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1,CHEMBL387041_active,CASP3,Active
+CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C,CHEMBL417149_active,CASP3,Active
+CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL100588_active,CASP3,Active
+O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COC3CCOCC3)cc21,CHEMBL456593_active,CASP3,Active
+O=C1C2=NCC3(CCCC3)CN2c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21,CHEMBL594384_active,CASP3,Active
+CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21,CHEMBL293034_active,CASP3,Active
+CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4cccnc4)ccc3N2C1,CHEMBL606626_active,CASP3,Active
+COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C1=NCC3(CCC3)CN12,CHEMBL603644_active,CASP3,Active
+O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21,CHEMBL227036_active,CASP3,Active
+CC(C)CC(NC(=O)[C@H](CCC(=O)O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL101545_active,CASP3,Active
+Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2c2c1C(=O)N(c1c(C)nn(C)c1C)C2=O,CHEMBL360360_active,CASP3,Active
+O=C1C(=O)N(Cc2ccncc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21,CHEMBL300369_active,CASP3,Active
+CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4CN4CCOCC4)ccc3N2C1,CHEMBL593222_active,CASP3,Active
+CC(C)[C@H](OC(=O)Nc1cc(Cl)ccc1Cl)C(=O)NC(CC(=O)O)C(=O)CF,CHEMBL181241_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(Nc2nnn[nH]2)c1=O,CHEMBL248508_active,CASP3,Active
+O=C1C(=O)N(CC2CCCCC2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21,CHEMBL64895_active,CASP3,Active
+O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccncn3)cc21,CHEMBL515506_active,CASP3,Active
+O=C1C(=O)N(Cc2cccc(F)n2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21,CHEMBL371687_active,CASP3,Active
+COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C1=NCC(C)(C)CN12,CHEMBL594873_active,CASP3,Active
+CCCCCCN(C)CC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(Nc2nnn[nH]2)c1=O,CHEMBL248310_active,CASP3,Active
+COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(C2CO2)cc1,CHEMBL523666_active,CASP3,Active
+CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc3N2C1,CHEMBL592983_active,CASP3,Active
+CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1cccc2ccccc12,CHEMBL118738_active,CASP3,Active
+N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21,CHEMBL226828_active,CASP3,Active
+CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccn4)ccc3N2C1,CHEMBL595814_active,CASP3,Active
+COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CC[C@H]4COc4ccccc4)ccc32)cc1,CHEMBL200813_active,CASP3,Active
+COc1ccc(-c2nc(C)no2)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C,CHEMBL360880_active,CASP3,Active
+O=C1C(=O)N(Cc2cccc(F)n2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21,CHEMBL372994_active,CASP3,Active
+CC(C)C[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O,CHEMBL90307_active,CASP3,Active
+O=C1C(=O)N(Cc2ccc(F)nc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21,CHEMBL200653_active,CASP3,Active
+O=C1C(=O)N(Cc2ccc(F)nc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21,CHEMBL370012_active,CASP3,Active
+CC(C)[C@H](OC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)NC(CC(=O)O)C(=O)CF,CHEMBL181341_active,CASP3,Active
+O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COCc3cn(CCF)nn3)cc21,CHEMBL518382_active,CASP3,Active
+CC(C)CC(NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL322631_active,CASP3,Active
+COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C1=NCC3(CCCCC3)CN12,CHEMBL604054_active,CASP3,Active
+CCOC(=O)N1CCN(C[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(=O)C2=NCC(C)(C)CN23)CC1,CHEMBL593223_active,CASP3,Active
+COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C1=NCC3(CCCC3)CN12,CHEMBL595778_active,CASP3,Active
+Cc1ccccc1N1C(=O)c2c(C)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O,CHEMBL183437_active,CASP3,Active
+CC(=O)N1N=C(c2cc(F)ccc2F)C[C@H]1c1cccc(O)c1,CHEMBL195232_active,CASP3,Active
+COC(=O)CN1C(=O)c2c(C)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O,CHEMBL183151_active,CASP3,Active
+Cc1nc2ccc(C#N)cc2c2c1C(=O)N(c1c(C)nn(C)c1C)C2=O,CHEMBL359879_active,CASP3,Active
+COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2C[C@H]1CO1,CHEMBL513297_active,CASP3,Active
+CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CCC[C@H]2SC[C@@H](C(=O)N[C@H]3CC(=O)OC3O)N2C1=O,CHEMBL329917_active,CASP3,Active
+O=C[C@H](CC(=O)O)NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)nc1,CHEMBL144423_active,CASP3,Active
+O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1)C(=O)CSCc1cccnc1,CHEMBL357676_active,CASP3,Active
+CC(C)[C@H](OC(=O)Nc1ccccc1)C(=O)NC(CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl,CHEMBL181976_active,CASP3,Active
+O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccncc3)cc2C1=O,CHEMBL197237_active,CASP3,Active
+COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2nc(C)c3c(c2c1)C(=O)N(c1c(C)nn(C)c1C)C3=O,CHEMBL362007_active,CASP3,Active
+COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCCCCCCC1CO1,CHEMBL521984_active,CASP3,Active
+CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)ccc21,CHEMBL371879_active,CASP3,Active
+O=C1C2=NCC3(CCCCC3)CN2c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21,CHEMBL595802_active,CASP3,Active
+O=C(CCC(=O)N1CCCCC1)Nc1ccc2c(c1)C(=O)C(=O)NC2=O,CHEMBL438969_active,CASP3,Active
+CC(=O)OCCN1C(=O)c2c(-c3ccccc3)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O,CHEMBL193674_active,CASP3,Active
+N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21,CHEMBL226779_active,CASP3,Active
+O=C1C(=O)N(Cc2ccnc(F)c2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21,CHEMBL196855_active,CASP3,Active
+O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1)C(=O)CSCc1ccncc1,CHEMBL357214_active,CASP3,Active
+CC(C)[C@H](NC(=O)OCC1CCCC1)C(=O)NC(CC(=O)O)C(=O)CF,CHEMBL363509_active,CASP3,Active
+O=C1Nc2ccc(S(=O)(=O)N3CCCC3CNc3ccccc3)cc2C1=O,CHEMBL59721_active,CASP3,Active
+CC(=O)OCCN1C(=O)c2c(-c3cccnc3)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O,CHEMBL191944_active,CASP3,Active
+CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1C(=O)NC(C(=O)O)C(=O)CF,CHEMBL237310_active,CASP3,Active
+CC(=O)OCCN1C(=O)c2c(-c3ccco3)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O,CHEMBL370952_active,CASP3,Active
+CC(=O)OC(C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1ccccc1,CHEMBL439872_active,CASP3,Active
+COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OCC2CO2)cc1,CHEMBL494220_active,CASP3,Active
+C=CCNC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O,CHEMBL203900_active,CASP3,Active
+O=C1Nc2ccc(S(=O)(=O)N3CCCC3CSc3ccccc3)cc2C1=O,CHEMBL63493_active,CASP3,Active
+O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)nc1,CHEMBL358725_active,CASP3,Active
+O=C(O)CC(NC(=O)[C@@H](OC(=O)Nc1ccccc1)C1CCCCC1)C(=O)CF,CHEMBL361757_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(NCCc2cccs2)c1=O,CHEMBL392245_active,CASP3,Active
+O=C1NC(=O)c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2C1=O,CHEMBL203971_active,CASP3,Active
+O=C1NC(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2C1=O,CHEMBL377940_active,CASP3,Active
+CCOc1cccc(NC(=O)CCC(=O)Nc2ccc3c(c2)C(=O)C(=O)NC3=O)c1,CHEMBL204529_active,CASP3,Active
+Cc1nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc2c2c1C(=O)N(c1c(C)nn(C)c1C)C2=O,CHEMBL182541_active,CASP3,Active
+COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCOS(=O)(=O)c1ccc(C)cc1,CHEMBL492518_active,CASP3,Active
+CC(C)C[C@H](NC(=O)CCOc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL102901_active,CASP3,Active
+CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4CNC4CCCCC4)ccc3N2C1,CHEMBL595576_active,CASP3,Active
+COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCC2CCCCC2)C(C)C)c1,CHEMBL353919_active,CASP3,Active
+O=C(CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O)NCc1ccccc1,CHEMBL380344_active,CASP3,Active
+O=C[C@H](CC(=O)O)NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1,CHEMBL146130_active,CASP3,Active
+CC(C)[C@H](OC(=O)Nc1ccccc1)C(=O)NC(CC(=O)O)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1,CHEMBL178819_active,CASP3,Active
+CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@H](C=O)C(=O)O)C3)N(C)C(C)=O,CHEMBL304368_active,CASP3,Active
+CC(C)[C@H](NC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1,CHEMBL168816_active,CASP3,Active
+CN(Cc1ccc(O)c(C(=O)O)c1)Cc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2Cl)s1,CHEMBL357191_active,CASP3,Active
+CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccc2ccccc2c1,CHEMBL116661_active,CASP3,Active
+CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)ccc21,CHEMBL371709_active,CASP3,Active
+CC(C)C[C@H](NC(=O)COc1ccccc1-c1ccccc1)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL99681_active,CASP3,Active
+O=C(O)CC(NC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCC1)C(=O)CF,CHEMBL23493_active,CASP3,Active
+O=C(O)CC(NC(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1)C(=O)CF,CHEMBL23816_active,CASP3,Active
+CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccc(-c2ccccc2)cc1,CHEMBL331689_active,CASP3,Active
+O=C(O)CN(C(=O)CF)C(=O)[C@H]1CCN1C(=O)OCc1ccccc1,CHEMBL237308_active,CASP3,Active
+O=C(O)CC(NC(=O)c1sccc1NC(=O)OCc1ccccc1)C(=O)CF,CHEMBL237088_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(NC(CC(C)C)C(=O)O)c1=O,CHEMBL396625_active,CASP3,Active
+O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC3)cc21,CHEMBL476022_active,CASP3,Active
+CN1C(=O)C(=C(C#N)C#N)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21,CHEMBL390932_active,CASP3,Active
+O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1,CHEMBL147642_active,CASP3,Active
+CC(C)CN(CC(C)C)C(=O)c1cncc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccc(F)cc2)c1,CHEMBL308465_active,CASP3,Active
+O=C(O)C[C@H](NC(=O)c1cncc(S(=O)(=O)NC2CC2)c1)C(=O)COC(=O)c1cccc2ccccc12,CHEMBL68251_active,CASP3,Active
+CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL101835_active,CASP3,Active
+CC(C)C[C@H](NC(=O)COc1cccc2cccnc12)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL101341_active,CASP3,Active
+CC1(C)CN=C2C(=O)c3cc(NS(=O)(=O)c4ccccc4F)ccc3N2C1,CHEMBL609885_active,CASP3,Active
+O=C(O)CC(NC(=O)[C@H](Cc1cccs1)NC(=O)OCc1ccccc1)C(=O)CF,CHEMBL282508_active,CASP3,Active
+COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCC1CO1,CHEMBL493374_active,CASP3,Active
+O=C[C@H](CC(=O)O)NC(=O)c1cc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)on1,CHEMBL357833_active,CASP3,Active
+CC(C)[C@H](NC(=O)C1(O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1,CHEMBL359479_active,CASP3,Active
+CC(C)C[C@H](NC(=O)COc1ccc2c(c1)CCCC2)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL321546_active,CASP3,Active
+O=C1Nc2ccc(S(=O)(=O)N3CCC3)cc2C1=O,CHEMBL64789_active,CASP3,Active
+O=C1NC(=O)c2cccc(NC(=O)C3CC3)c2C1=O,CHEMBL380416_active,CASP3,Active
+CC(C)C[C@H](NC(=O)CSc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL318312_active,CASP3,Active
+CC(C)C[C@H](NC(=O)COc1ccccc1C1CCCC1)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL321074_active,CASP3,Active
+O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1,CHEMBL422849_active,CASP3,Active
+O=C(O)CC(NC(=O)c1ccccc1NC(=O)OCc1ccccc1)C(=O)CF,CHEMBL391494_active,CASP3,Active
+O=C(O)CC(NC(=O)[C@H]1CCC[C@H]1NC(=O)OCc1ccccc1)C(=O)CF,CHEMBL429632_active,CASP3,Active
+C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O,CHEMBL591429_active,CASP3,Active
+CC(C)C[C@H](NC(=O)COc1ccccc1OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL101141_active,CASP3,Active
+CC(C)CC(NC(=O)CNc1cccc(Oc2ccccc2)c1)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL101182_active,CASP3,Active
+CC(C)C[C@H](NC(=O)COc1ccnc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL100927_active,CASP3,Active
+O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1)C(=O)CCCc1ccccc1,CHEMBL148295_active,CASP3,Active
+FC(F)(F)c1ccc(-c2noc(-c3sccc3Cl)n2)cn1,CHEMBL191484_active,CASP3,Active
+O=C1C(=O)N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc21,CHEMBL60306_active,CASP3,Active
+O=C(O)CC(NC(=O)[C@H]1CCCC[C@H]1NC(=O)OCc1ccccc1)C(=O)CF,CHEMBL391709_active,CASP3,Active
+O=C1NC(=O)c2cc(NC(=O)c3ccccc3)ccc2C1=O,CHEMBL206606_active,CASP3,Active
+CC(C)C[C@H](NC(=O)CSc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL329940_active,CASP3,Active
+CN(C1CC1)S(=O)(=O)c1cncc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccc(F)cc2)c1,CHEMBL303405_active,CASP3,Active
+O=C1NC(=O)c2ccc(NC(=O)C3CCCCC3)cc2C1=O,CHEMBL205563_active,CASP3,Active
+FC(F)(F)c1cccc(-c2noc(-c3sccc3Cl)n2)c1,CHEMBL365384_active,CASP3,Active
+CC(C)C[C@H](NC(=O)COc1cccc(-c2ccccc2)c1)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL99680_active,CASP3,Active
+CC(C)C[C@H](NC(=O)COc1ccc(C2CCCC2)cc1)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL99999_active,CASP3,Active
+CC(C)CC(NC(=O)CNCC(Cc1ccccc1)c1ccccc1)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL101622_active,CASP3,Active
+N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC3)cc21,CHEMBL516251_active,CASP3,Active
+CC(C)C[C@H](NC(=O)COc1cccc2c1CCCC2)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL318035_active,CASP3,Active
+O=C1C(=O)N(Cc2ccccc2)C(=O)c2ccccc21,CHEMBL382859_active,CASP3,Active
+O=C(O)C[C@H](NC(=O)c1cncc(S(=O)(=O)NCc2ccccc2)c1)C(=O)CSCc1ccc(F)cc1,CHEMBL420366_active,CASP3,Active
+CC(C)C[C@H](NC(=O)COc1ccc(Cc2ccccc2)cc1)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL322183_active,CASP3,Active
+O=C(O)C[C@H](NC(=O)c1cncc(S(=O)(=O)NC2CC2)c1)C(=O)Oc1ccccc1,CHEMBL302972_active,CASP3,Active
+Clc1ccc(-c2noc(-c3sccc3Cl)n2)nc1,CHEMBL361702_active,CASP3,Active
+O=C(O)CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF,CHEMBL22597_active,CASP3,Active
+O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2cccc(-c3noc(O)n3)c2)nc1,CHEMBL149663_active,CASP3,Active
+CC(C)C(NC(=O)COc1ccc2ccccc2c1C(=O)O)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL327298_active,CASP3,Active
+CC(C)C[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL101684_active,CASP3,Active
+O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)nc1)C(=O)c1nc2ccccc2o1,CHEMBL147622_active,CASP3,Active
+O=C(O)CN(C(=O)CF)C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1,CHEMBL393200_active,CASP3,Active
+CC(C)C[C@H](NC(=O)CCSc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL316465_active,CASP3,Active
+CC(C)C[C@H](NC(=O)COc1cccc2ncccc12)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL318295_active,CASP3,Active
+CC(C)C[C@H](NC(=O)CCOc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL101714_active,CASP3,Active
+O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2cccc(-c3nn[nH]n3)c2)nc1,CHEMBL149551_active,CASP3,Active
+COC(=O)CN1C(=O)c2c(C)nc3ccc(Br)cc3c2C1=O,CHEMBL180385_active,CASP3,Active
+Cc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC(=O)OC2O)c(C23CC4CC(CC(C4)C2)C3)c1,CHEMBL319554_active,CASP3,Active
+O=C[C@H](CC(=O)O)NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cn1,CHEMBL148337_active,CASP3,Active
+FC(F)(F)c1ccc(-c2noc(-c3occc3Cl)n2)cc1,CHEMBL190297_active,CASP3,Active
+CC(C)C[C@H](NC(=O)COc1ccccc1Cc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL102005_active,CASP3,Active
+O=C(O)C[C@H](NC(=O)c1cncc(S(=O)(=O)NC2CC2)c1)C(=O)CNCc1c(F)cccc1F,CHEMBL68379_active,CASP3,Active
+CC(C)C[C@H](NC(=O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL418983_active,CASP3,Active
+N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCCCC3)cc21,CHEMBL492059_active,CASP3,Active
+O=C1C(=O)N(CCc2ccccc2)C(=O)c2ccccc21,CHEMBL382860_active,CASP3,Active
+CC(C)C[C@H](NC(=O)COc1ccc(Oc2ccccc2)cc1)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL102154_active,CASP3,Active
+CC(C)C[C@H](NC(=O)COc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL100788_active,CASP3,Active
+Clc1ccc(-c2noc(-c3occc3Cl)n2)nc1,CHEMBL365420_active,CASP3,Active
+CN1C(=O)C(=O)c2cc(C#N)ccc21,CHEMBL64584_active,CASP3,Active
+N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCCC3)cc21,CHEMBL477047_active,CASP3,Active
+O=C(Nc1cccc2c1C(=O)C(=O)NC2=O)OCc1ccccc1,CHEMBL205083_active,CASP3,Active
+CC(C)C[C@H](NC(=O)COc1ccc(-c2ccccc2)cc1)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL101442_active,CASP3,Active
+CC(C)C[C@H](NC(=O)CCSc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL101728_active,CASP3,Active
+CC(C)C[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL101108_active,CASP3,Active
+CC(C)C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL318791_active,CASP3,Active
+CC(C)C[C@H](NC(=O)CCOc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL100802_active,CASP3,Active
+CC(C)C[C@H](NC(=O)CC(=O)c1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL318887_active,CASP3,Active

Sanitized/Actives/actives_table_CP3A4_sanitized.csv

@@ -0,0 +1,171 @@
+SMILES,Molecule Name,Target Name,Type
+Cc1n[nH]c(C)c1CC(=O)NCc1ccc(Cl)cc1Cl,CHEMBL1210558_active,CP3A4,Active
+CN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl,CHEMBL1222883_active,CP3A4,Active
+Cc1cc(N2CCC(O)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,CHEMBL520419_active,CP3A4,Active
+Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,CHEMBL401930_active,CP3A4,Active
+Cc1cc(N2CCC(NC(=O)C3CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,CHEMBL480966_active,CP3A4,Active
+Cc1cc(N2CCC3(CC2)OCCO3)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,CHEMBL482101_active,CP3A4,Active
+O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(-c3ccccc3F)cc2N1,CHEMBL260636_active,CP3A4,Active
+CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3nccs3)cc2)c2ccc(OCc3ccccn3)cc12,CHEMBL539650_active,CP3A4,Active
+Cc1cc(N2CCC(N3CCN(C)CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,CHEMBL451331_active,CP3A4,Active
+Cc1cc(N2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,CHEMBL502092_active,CP3A4,Active
+COC(=O)Cc1ccc(COc2ccc3cc(C(C(C)N(C)C)n4ccnc4)ccc3c2)cc1,CHEMBL179825_active,CP3A4,Active
+CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,CHEMBL75_active,CP3A4,Active
+Cc1cc(N2CCC(N3CCCC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,CHEMBL480965_active,CP3A4,Active
+CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3cccnc3)cc2)c2ccc(OCc3ccccn3)cc12,CHEMBL538632_active,CP3A4,Active
+CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12,CHEMBL16596_active,CP3A4,Active
+CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc21,CHEMBL364572_active,CP3A4,Active
+CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccccn3)cc12,CHEMBL38958_active,CP3A4,Active
+Cc1n[nH]c2cnc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,CHEMBL594933_active,CP3A4,Active
+Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,CHEMBL231306_active,CP3A4,Active
+Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,CHEMBL104_active,CP3A4,Active
+Nc1ccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1,CHEMBL70611_active,CP3A4,Active
+COCO[C@H]([C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)[C@H](CNC(=O)c1ccccc1)c1ccc2c(c1)OCO2,CHEMBL1089299_active,CP3A4,Active
+CC[C@@H]1CCC[C@H](C2(Cc3ncco3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1,CHEMBL403999_active,CP3A4,Active
+COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-n5ccnc5)cc4)CC3)C2=O)c1,CHEMBL230080_active,CP3A4,Active
+O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(Cn1ccnc1)c1ccccc1,CHEMBL557263_active,CP3A4,Active
+COc1ccc(CCCOC(Cn2ccnc2)c2ccc(OC)cc2)cc1,CHEMBL258502_active,CP3A4,Active
+C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,CHEMBL1471_active,CP3A4,Active
+N[C@@H](Cn1c(=O)c(-c2ccc(COC(=O)C3CC3)cc2)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1,CHEMBL508435_active,CP3A4,Active
+N#Cc1ccc2cc1Oc1cccc(c1)-c1ccccc1N1CCC(NCc3cncn3C2)C1=O,CHEMBL310586_active,CP3A4,Active
+Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,CHEMBL593490_active,CP3A4,Active
+FC(F)(F)c1ccccc1-c1cccc(-c2c[nH]cn2)c1,CHEMBL1224524_active,CP3A4,Active
+Cc1c(C)n(C[C@H]2C[C@@H]2C)c2c(OCc3ccc(F)cc3)nncc12,CHEMBL1087758_active,CP3A4,Active
+O=C(OC1([C@H]2CCC[C@@H](c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCO)CC1,CHEMBL239629_active,CP3A4,Active
+Clc1ccc(OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,CHEMBL270902_active,CP3A4,Active
+CC(C)CC1n2cncc2CN(Cc2ccc(Cl)cc2)S1(=O)=O,CHEMBL1209553_active,CP3A4,Active
+CC(C)CC1n2cncc2CN(Cc2cccs2)S1(=O)=O,CHEMBL1209623_active,CP3A4,Active
+C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(CC2(C)COC2)S1(=O)=O,CHEMBL1209628_active,CP3A4,Active
+C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(CC2CC2)S1(=O)=O,CHEMBL1208801_active,CP3A4,Active
+C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(C[C@H](O)c2ccccc2)S1(=O)=O,CHEMBL1209696_active,CP3A4,Active
+CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3cncc4ccccc34)sc21,CHEMBL207100_active,CP3A4,Active
+Cc1cnc(CNc2cc(-c3ccccc3)nc(-c3ccncc3)n2)nc1,CHEMBL271121_active,CP3A4,Active
+Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCc4ccccn4)cc[nH]c3=O)nc12,CHEMBL397666_active,CP3A4,Active
+O=c1c(-c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,CHEMBL515252_active,CP3A4,Active
+N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Cl)cc(Cl)cc2c1=O,CHEMBL390529_active,CP3A4,Active
+N#Cc1c[nH]c(C(=O)Nc2ccc(-c3ccncc3)cc2C2=CCCCC2)n1,CHEMBL1172346_active,CP3A4,Active
+CCN(CC(CC(=O)OC)NC(=O)OCc1cncs1)CC(CC(=O)OC)NC(=O)OCc1nccs1,CHEMBL1081514_active,CP3A4,Active
+O=C(N[C@H](CNC[C@@H](Cc1ccccc1)NC(=O)OCc1nccs1)Cc1ccccc1)OCc1cncs1,CHEMBL1079896_active,CP3A4,Active
+CCC(c1ccc(-c2ccc(O)c(Cl)c2)cc1)n1ccnc1,CHEMBL541941_active,CP3A4,Active
+Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](N)CC(C)C)c(C)c34)ccc2[nH]1,CHEMBL408443_active,CP3A4,Active
+COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccncc5)cccc4c3)c2cc1OC,CHEMBL272693_active,CP3A4,Active
+COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F,CHEMBL434936_active,CP3A4,Active
+Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12,CHEMBL596073_active,CP3A4,Active
+O=C(NCc1ccncc1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F,CHEMBL375955_active,CP3A4,Active
+O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(-c2ccccc2)cc1,CHEMBL1078207_active,CP3A4,Active
+C[C@@H](Oc1cc(-n2cnc3cc(-c4ccncc4)ccc32)sc1C(N)=O)c1ccccc1Cl,CHEMBL1209674_active,CP3A4,Active
+CCCCNc1nccc2[nH]c3ccccc3c12,CHEMBL497171_active,CP3A4,Active
+CCCCOc1ccc(-n2cncc2C)cc1,CHEMBL358880_active,CP3A4,Active
+CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cccc(C(F)(F)F)c1)O2,CHEMBL393363_active,CP3A4,Active
+CC(C)C[C@H](N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1,CHEMBL391914_active,CP3A4,Active
+COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C,CHEMBL45816_active,CP3A4,Active
+CCCCCCCC1O[C@H](CC/C(C)=C/COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O1,CHEMBL1078189_active,CP3A4,Active
+Clc1ccc(C2(Cn3cncn3)CC(Br)CO2)c(Cl)c1,CHEMBL271579_active,CP3A4,Active
+CC(=O)O[C@@H]1[C@@H]2c3cc4c(cc3CN3CCC(=C[C@H]1O[Si](C)(C)C(C)(C)C)[C@@H]23)OCO4,CHEMBL564408_active,CP3A4,Active
+Fc1ccc(-c2ccc3c(c2)CC=C3c2ccncc2)cc1,CHEMBL498662_active,CP3A4,Active
+NC(C(=O)N1CCC(Nc2ccc3[nH]ncc3c2)CC1)c1cccc(Cl)c1,CHEMBL392609_active,CP3A4,Active
+Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,CHEMBL91_active,CP3A4,Active
+O=c1ccc(Cc2cc(Cc3cccc(Cl)c3)c3occc3c2)n[nH]1,CHEMBL504522_active,CP3A4,Active
+NC(=O)c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2Cc1ccncc1,CHEMBL283255_active,CP3A4,Active
+COc1cccc(CCN(Cc2ccccc2-c2ccc(CN3C[C@@H](C)N[C@@H](C)C3)cc2)C(=O)NC2CCCCC2)c1,CHEMBL501315_active,CP3A4,Active
+Cc1n[nH]c2ncc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,CHEMBL596072_active,CP3A4,Active
+COC(=O)C1=C(Cn2ccnc2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl,CHEMBL1215552_active,CP3A4,Active
+CC(C)c1c(-c2nnc(N3CCN(C)CC3)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12,CHEMBL429845_active,CP3A4,Active
+C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(CCN5CCN(C)CC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl,CHEMBL1209016_active,CP3A4,Active
+C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)sc1C(N)=O)c1ccccc1Cl,CHEMBL1209842_active,CP3A4,Active
+COc1cccc(Cn2c(=O)n(C3CCN(C(=O)C4CCN(Cc5ccncc5)CC4)CC3)c3ccccc32)c1,CHEMBL1223002_active,CP3A4,Active
+Cc1cc(C(N)=O)c2c3ncnc(N4CCN(CCc5ccc(F)c(F)c5)CC4)c3n(C)c2n1,CHEMBL287400_active,CP3A4,Active
+CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,CHEMBL270271_active,CP3A4,Active
+CC(C(c1ccc2cc(OCC(C)(C)C)ccc2c1)n1ccnc1)N(C)C,CHEMBL180805_active,CP3A4,Active
+Clc1ccc(Cn2cc(-c3ccncc3)cn2)c(Cl)c1,CHEMBL271580_active,CP3A4,Active
+COCO[C@H]([C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)[C@H](CNC(=O)OC(C)(C)C)c1ccc2c(c1)OCO2,CHEMBL1089300_active,CP3A4,Active
+Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cccnc5)cnc(N)c34)cc2)c1,CHEMBL427267_active,CP3A4,Active
+NC(C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1)c1cccc(Cl)c1,CHEMBL240645_active,CP3A4,Active
+c1ccc(CCCOc2ccc(-n3ccnc3)cc2)nc1,CHEMBL115876_active,CP3A4,Active
+c1cn(Cc2ccc3c(c2)-c2[nH]nc(-c4ccsc4)c2C3)cn1,CHEMBL212084_active,CP3A4,Active
+Cn1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21,CHEMBL26678_active,CP3A4,Active
+CC1OC(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)=NNC1=O,CHEMBL467187_active,CP3A4,Active
+COc1cccc([C@@H]2CCO[P@](=O)(COc3cc(C)c(C)c4c3-c3ncsc3C4)O2)c1,CHEMBL1097507_active,CP3A4,Active
+CCN(C[C@H](Cc1ccccc1)NC(=O)OCc1cnco1)C[C@H](Cc1ccccc1)NC(=O)OCc1ncco1,CHEMBL1081693_active,CP3A4,Active
+COC(c1ccc(Cl)cc1)(c1ccc2c(c1)c(-c1c(F)cccc1F)cc(=O)n2C)c1cncn1C,CHEMBL1097187_active,CP3A4,Active
+COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-c5ccncc5)cc4)CC3)C2=O)c1,CHEMBL266738_active,CP3A4,Active
+CC(C)[C@@H]1CCC[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1,CHEMBL248880_active,CP3A4,Active
+O=C(OC[C@H]1CCC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(CCO)CC1,CHEMBL401122_active,CP3A4,Active
+O=S(=O)(c1ccc(Cl)cc1)N1[C@H](C2CC2)CCC[C@@H]1C1(Cc2nc(CN3CCCC3)no2)CC1,CHEMBL254080_active,CP3A4,Active
+CN(Cc1noc(CC2([C@H]3CCC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)n1)C(C)(C)CO,CHEMBL252404_active,CP3A4,Active
+CC[C@@H]1CCC[C@H](C2(Cc3nc(CN(C)C(C)(C)CO)no3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1,CHEMBL252001_active,CP3A4,Active
+CC[C@@H]1CCC[C@H](C2(CC(=O)N3CCNCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1,CHEMBL252211_active,CP3A4,Active
+Cc1cc2cc(N/C(=N\C(=O)c3cccnc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1,CHEMBL567904_active,CP3A4,Active
+O=C(Cn1ccnc1)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1,CHEMBL230964_active,CP3A4,Active
+CC(C)c1c(-c2nnc(N3CCC(N)CC3)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12,CHEMBL271864_active,CP3A4,Active
+Cc1cc(-c2ncsc2Cl)c2cccc(OCc3c(C)ccnc3Cn3cccc(C(F)(F)F)c3=O)c2n1,CHEMBL549534_active,CP3A4,Active
+O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(NCCN2CCOCC2)cc1)N=Nc1c(O)[nH]c2ccccc12,CHEMBL371708_active,CP3A4,Active
+CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,CHEMBL17157_active,CP3A4,Active
+C[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ncc(C(F)(F)F)cc1F,CHEMBL480016_active,CP3A4,Active
+CC(Cn1ccnc1)NC(=O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1,CHEMBL549930_active,CP3A4,Active
+c1cc(CCCOc2ccc(-n3ccnc3)cc2)ccn1,CHEMBL113227_active,CP3A4,Active
+CCN(C[C@H](Cc1ccccc1)NC(=O)OCc1cnc[nH]1)C[C@H](Cc1ccccc1)NC(=O)OCc1ncc[nH]1,CHEMBL1079712_active,CP3A4,Active
+CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2ccccc2)N1,CHEMBL519680_active,CP3A4,Active
+Oc1ccc(-c2ccc3c(c2)CCC=C3c2ccncc2)cc1O,CHEMBL526081_active,CP3A4,Active
+Cc1cnc(-c2cc(C)c3nc(-c4c(NCC(O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)[nH]1,CHEMBL231620_active,CP3A4,Active
+COc1cc(OC)cc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)c1,CHEMBL487569_active,CP3A4,Active
+CC(C)(CO)N1CCN(C(=O)OC2([C@H]3CCC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1,CHEMBL393941_active,CP3A4,Active
+CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(CCO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1,CHEMBL240070_active,CP3A4,Active
+FC(F)(F)c1ccccc1OC1CCN(c2ccc(-n3ccnc3)nn2)CC1,CHEMBL595154_active,CP3A4,Active
+Cc1n[nH]c2ncc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12,CHEMBL596290_active,CP3A4,Active
+CC(C)Nc1nnc(-c2cn3ncnc(Nc4cc(C(=O)NC5CC5)c(F)cc4F)c3c2C(C)C)o1,CHEMBL407708_active,CP3A4,Active
+O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)c1cscn1)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1,CHEMBL376487_active,CP3A4,Active
+O=c1ccc(Cc2cc(Oc3cccc(Cl)c3)c3occc3c2)n[nH]1,CHEMBL513868_active,CP3A4,Active
+c1cncc(CCCOc2ccc(-n3ccnc3)cc2)c1,CHEMBL262968_active,CP3A4,Active
+COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,CHEMBL1484_active,CP3A4,Active
+O=S(=O)(Nc1cc(Cl)cnc1Oc1cncc(Cl)c1)c1ccc(Cl)c(Cl)c1,CHEMBL1169994_active,CP3A4,Active
+C[C@H]1CN(CC2(c3ccncc3)CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1,CHEMBL522964_active,CP3A4,Active
+CCOc1cc(C[C@H]2COC(O)[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc2c1OCO2,CHEMBL480295_active,CP3A4,Active
+C[C@H]([C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N(C)C1CCCCC1,CHEMBL207411_active,CP3A4,Active
+Cc1cc(N2CCN(CCCF)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,CHEMBL1094458_active,CP3A4,Active
+Nn1nnc2ccccc21,CHEMBL101168_active,CP3A4,Active
+COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCCO)CCC3)cc1,CHEMBL372416_active,CP3A4,Active
+CC(C)=C(c1ccncc1)c1ccc(-c2ccc(O)c(O)c2)cc1,CHEMBL1172847_active,CP3A4,Active
+CC(C)(C)c1ccc(SCCc2c[nH]cn2)cc1,CHEMBL1098230_active,CP3A4,Active
+COCCN(CC(=O)N1CCCC(c2ccccc2)C1CN1CCOCC1)c1ccc(Cl)c(Cl)c1,CHEMBL402813_active,CP3A4,Active
+Nc1c(C(=O)NCC(O)(CN(CCF)C(=O)c2c(F)cccc2F)C(F)(F)F)cnn1-c1ccc(F)cc1,CHEMBL464245_active,CP3A4,Active
+C[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1,CHEMBL479418_active,CP3A4,Active
+Cc1cc(-c2ccc(-c3cccc(O)c3)s2)ccc1O,CHEMBL570596_active,CP3A4,Active
+O=C(NO)c1ccc(-c2ccn(CCNCc3ccc4c(c3)OCO4)n2)s1,CHEMBL217716_active,CP3A4,Active
+Oc1cccc(-c2ccc(Cc3ccncc3)cc2)c1,CHEMBL1172882_active,CP3A4,Active
+Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C,CHEMBL1159655_active,CP3A4,Active
+Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc3ccccc13)cc(=O)n2C,CHEMBL470996_active,CP3A4,Active
+O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(Cn1cncn1)c1ccccc1,CHEMBL557262_active,CP3A4,Active
+CCOC(=O)[C@H](C)NP(=O)(COc1cc(C)c(C)c2c1-c1ncsc1C2)N[C@@H](C)C(=O)OCC,CHEMBL1096789_active,CP3A4,Active
+N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCC(NCCc3cncn3C2)C1=O,CHEMBL80702_active,CP3A4,Active
+O=C(c1cccc(Cl)c1)c1cc(Cc2ccc(=O)[nH]n2)cc2ccoc12,CHEMBL446793_active,CP3A4,Active
+c1ccc(COc2ccc(-n3ccnc3)cc2)nc1,CHEMBL112592_active,CP3A4,Active
+O=C1N[C@@H]2C(=C[C@H](O)[C@@H](O)[C@H]2O)c2cc3c(c(O)c21)OCO3,CHEMBL98745_active,CP3A4,Active
+Oc1ccc(-c2ccc3c(c2)CCCC3c2ccncc2)cc1O,CHEMBL522228_active,CP3A4,Active
+O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCCC(c2ccccc2)C1CN1CCOCC1,CHEMBL255460_active,CP3A4,Active
+NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1,CHEMBL246970_active,CP3A4,Active
+CC[C@@H]1CCC[C@H](C2(Cc3nc(CN4CCCC4)no3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1,CHEMBL252200_active,CP3A4,Active
+Cc1nc2c3c(c(-n4cncn4)cn2c1C)CC[C@@H](c1ccccc1)N3,CHEMBL498252_active,CP3A4,Active
+Cc1cc2c(F)c(Oc3ncnn4cc(OCCC5CCN(C)CC5)c(C)c34)ccc2[nH]1,CHEMBL206145_active,CP3A4,Active
+O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL266564_active,CP3A4,Active
+Nc1nccc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)c1C#CCO,CHEMBL500157_active,CP3A4,Active
+Cc1cccc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,CHEMBL230309_active,CP3A4,Active
+O=C1COc2cc(Cl)c(Cl)cc2N1CC(=O)N1CCCC(c2ccccc2)C1CN1CCOCC1,CHEMBL402520_active,CP3A4,Active
+CCN(C[C@H](Cc1ccccc1)NC(=O)OCc1cccs1)C[C@H](Cc1ccccc1)NC(=O)OCc1cccs1,CHEMBL1080603_active,CP3A4,Active
+N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2cc(N3CCOCC3)c(F)cc2c1=O,CHEMBL227356_active,CP3A4,Active
+Cc1cc(C)n(CC(NC(=O)NC2CCN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)CC2)c2ccccc2)n1,CHEMBL539475_active,CP3A4,Active
+COC(=O)C1=C(Cn2cncn2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl,CHEMBL1215621_active,CP3A4,Active
+CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]cnc3-c3ccc(F)cc3)cc21,CHEMBL192850_active,CP3A4,Active
+CC(C)N(C)[C@H](C)[C@@H](c1ccc2cc(OCC3(C(=O)O)CCCC3)ccc2c1)n1ccnc1,CHEMBL207304_active,CP3A4,Active
+COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc3c(c2)OCO3)cc(OC)c1OC,CHEMBL469916_active,CP3A4,Active
+Oc1cccc(-c2cnc(-c3cccc(O)c3)s2)c1,CHEMBL456379_active,CP3A4,Active
+CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1,CHEMBL1080046_active,CP3A4,Active
+CC(C)(C)OC(=O)N[C@H](Cc1cccc(F)c1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1,CHEMBL252240_active,CP3A4,Active
+COc1ccc(N2C(=O)[C@@H](Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)[C@H]2C(=O)O)cc1,CHEMBL271240_active,CP3A4,Active
+CC(C1CC1)n1c(CNC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)OC(C)(C)C)nc2cccnc21,CHEMBL253883_active,CP3A4,Active
+CCCCOc1ccc(-c2c[nH]cn2)cc1,CHEMBL151170_active,CP3A4,Active
+CCN(CCc1ccccc1)C(=O)c1ccccc1-c1ccc(CN2C[C@@H](C)N[C@@H](C)C2)cc1,CHEMBL465289_active,CP3A4,Active
+Cc1cc2cc(N/C(=N\C(=O)c3ccc[n+]([O-])c3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1,CHEMBL565383_active,CP3A4,Active
+COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2,CHEMBL274189_active,CP3A4,Active
+CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1Cc1ccccc1,CHEMBL254497_active,CP3A4,Active
+CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1CC(F)(F)C(F)(F)F,CHEMBL252632_active,CP3A4,Active

Sanitized/Actives/actives_table_CXCR4_sanitized.csv

@@ -0,0 +1,41 @@
+SMILES,Molecule Name,Target Name,Type
+c1ccc(NCc2ccc(CNc3ccccn3)cc2)nc1,CHEMBL237830_active,CXCR4,Active
+c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1,CHEMBL18442_active,CXCR4,Active
+c1cc2nc(c1)CCNCCN(Cc1ccc(CN3CCNCCc4cccc(n4)CCNCC3)cc1)CCNCC2,CHEMBL1202231_active,CXCR4,Active
+CC1(C)CN2C(CS/C(=N\C3CCCCC3)NC3CCCCC3)=CSC2=N1,CHEMBL460491_active,CXCR4,Active
+CC1(C)CN2C(CS/C(=N\C3CCCCCC3)NC3CCCCCC3)=CSC2=N1,CHEMBL518501_active,CXCR4,Active
+C1=C(CS/C(=N\C2CCCCCC2)NC2CCCCCC2)N2CCN=C2S1,CHEMBL508054_active,CXCR4,Active
+CN(C)CCCc1c(CN(C)[C@H]2CCCc3cccnc32)ncc2ccccc12,CHEMBL1096504_active,CXCR4,Active
+CC(C)N1CCC[C@H](Cn2c(CN(C)[C@H]3CCCc4cccnc43)nc3ccccc32)C1,CHEMBL1092637_active,CXCR4,Active
+C1=C(CS/C(=N\C2CCCCCCC2)NC2CCCCCCC2)N2CCN=C2S1,CHEMBL454896_active,CXCR4,Active
+C1=C(CS/C(=N\C2CCCCC2)NC2CCCCCC2)N2CCN=C2S1,CHEMBL541728_active,CXCR4,Active
+Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O,CHEMBL129_active,CXCR4,Active
+C1=C(CS/C(=N\C2CCCCC2)NC2CCCCCCC2)N2CCN=C2S1,CHEMBL460298_active,CXCR4,Active
+c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1,CHEMBL477121_active,CXCR4,Active
+C1=C(CS/C(=N\C2CCCCC2)NC2CCCCC2)N2CCN=C2S1,CHEMBL452864_active,CXCR4,Active
+NCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21,CHEMBL1088913_active,CXCR4,Active
+C1=C(CS/C(=N\C2CCCCC2)NC2C3CC4CC(C3)CC2C4)N2CCN=C2S1,CHEMBL461359_active,CXCR4,Active
+CN(C)CC(=O)NCc1c(CN(C)[C@H]2CCCc3cccnc32)ncc2ccccc12,CHEMBL1094864_active,CXCR4,Active
+CN(Cc1nc2ccccc2n1CCCN)C1CCCc2cccnc21,CHEMBL577268_active,CXCR4,Active
+NCc1ccccc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21,CHEMBL1093008_active,CXCR4,Active
+C1=C(CS/C(=N\C2CCCCC2)NC2CCCCC2)N2CCCN=C2S1,CHEMBL516630_active,CXCR4,Active
+c1cc(CN2CCCNCCNCCNCCC2)ccc1CN1CCCNCCNCCNCCC1,CHEMBL543895_active,CXCR4,Active
+NCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21,CHEMBL1088912_active,CXCR4,Active
+CCCCCCN/C(=N/C1CCCCC1)SCC1=CSC2=NCCN12,CHEMBL461358_active,CXCR4,Active
+NCCCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21,CHEMBL1088916_active,CXCR4,Active
+CN1CCC(n2c(CN(C)C3CCCc4cccnc43)nc3ccccc32)CC1,CHEMBL1091591_active,CXCR4,Active
+NC/C=C\CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21,CHEMBL1089844_active,CXCR4,Active
+CN(C)CCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21,CHEMBL1092301_active,CXCR4,Active
+Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1,CHEMBL853_active,CXCR4,Active
+NCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1,CHEMBL1092324_active,CXCR4,Active
+NC/C=C/CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21,CHEMBL1089845_active,CXCR4,Active
+C1=C(CS/C(=N\C2CCCCC2)NC2CCCC2)N2CCN=C2S1,CHEMBL460299_active,CXCR4,Active
+CNCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21,CHEMBL1092302_active,CXCR4,Active
+c1ccc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)nc1,CHEMBL1089434_active,CXCR4,Active
+C1=C(CS/C(=N\C2CCCCC2)NC23CC4CC(CC(C4)C2)C3)N2CCN=C2S1,CHEMBL518041_active,CXCR4,Active
+CC(C)(C)C1CCC(N/C(=N/C2CCCCC2)SCC2=CSC3=NCCN23)CC1,CHEMBL462588_active,CXCR4,Active
+N#CCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21,CHEMBL1092628_active,CXCR4,Active
+C1=C(CS/C(=N\C2CCCC2)NC2CCCC2)N2CCN=C2S1,CHEMBL454689_active,CXCR4,Active
+NCCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21,CHEMBL1092596_active,CXCR4,Active
+CN(/C(=N/C1CCCCC1)SCC1=CSC2=NCCN12)C1CCCCC1,CHEMBL452868_active,CXCR4,Active
+NCC#CCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21,CHEMBL1089846_active,CXCR4,Active

Sanitized/Actives/actives_table_FA7_sanitized.csv

@@ -0,0 +1,115 @@
+SMILES,Molecule Name,Target Name,Type
+N=C(N)c1ccc2[nH]c(-c3cc(Cl)cc(-c4cccc(N)c4)c3O)nc2c1,CHEMBL73737_active,FA7,Active
+N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1,CHEMBL382879_active,FA7,Active
+N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(CNC(N)=O)ccc4O)c3O)nc2c1,CHEMBL206387_active,FA7,Active
+Nc1[nH]ccc2nc(-c3cc(C(=O)O)cc(-c4cccc(CNC(=O)[C@@H](O)Cc5ccccc5)c4)c3O)cc1-2,CHEMBL386638_active,FA7,Active
+CC[C@@H](C)NC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(C(=N)N)cc2)c1,CHEMBL192738_active,FA7,Active
+CC(C)(C(=O)O)c1cc(-c2cccc(CNC(=O)Nc3c(F)cccc3F)c2)c(O)c(-c2cc3c(N)[nH]ccc-3n2)c1,CHEMBL209946_active,FA7,Active
+N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1,CHEMBL76325_active,FA7,Active
+COc1cc([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)N[C@H](C(=O)O)c2ccccc2)ccc1OCc1ccccc1,CHEMBL178616_active,FA7,Active
+CC[C@@H](C)NC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(C(=N)N)cc2C(N)=O)c1,CHEMBL371815_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(NC(=O)c2cccc(Oc3ccccc3)c2)cc1,CHEMBL429152_active,FA7,Active
+CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(N(C)C)cc2C(=O)O)c1F,CHEMBL373187_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(NC(=O)C2CCNCC2)cc1,CHEMBL339880_active,FA7,Active
+CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(C)C)cc2C(=O)O)c1F,CHEMBL193985_active,FA7,Active
+CC[C@H](C)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(C(=N)N)cc1,CHEMBL526453_active,FA7,Active
+CC(C)(C(=O)O)c1cc(-c2cccc(CNC(=O)[C@@H](O)Cc3ccccc3)c2)c(O)c(-c2cc3c(N)[nH]ccc-3n2)c1,CHEMBL386870_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(N2CCOCC2)c(Br)c1,CHEMBL332753_active,FA7,Active
+N=C(N)c1ccc2[nH]c(-c3cccc(-c4cc(CNC(=O)N5CCOCC5)ccc4O)c3O)cc2c1,CHEMBL214352_active,FA7,Active
+CC[C@H](C)[C@H](NS(=O)(=O)Cc1cccc(C(=O)O)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1,CHEMBL506240_active,FA7,Active
+CC(C)CNC(=O)c1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(N(C(C)C)C(C)C)c2F)c(C(=O)O)c1,CHEMBL205123_active,FA7,Active
+CC(C)(C(=O)O)c1cc(-c2cccc(CNC(=O)Nc3ccc(C(=O)O)cc3)c2)c(O)c(-c2cc3c(N)[nH]ccc-3n2)c1,CHEMBL215436_active,FA7,Active
+N=C(N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)O)c3)c(Cl)nc(NC3CCC3)c2=O)cc1,CHEMBL341487_active,FA7,Active
+COc1cccc(COc2ccc(C(C)NC(=O)CNC(=O)Nc3ccc(C(=N)N)cc3)cc2)c1,CHEMBL435972_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(C(=O)Nc2ccccc2)cc1,CHEMBL122548_active,FA7,Active
+Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCc2ccccc2)c1,CHEMBL390662_active,FA7,Active
+Nc1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(CNC(=O)Nc5ccccc5)c4)c3O)cc2n1,CHEMBL204723_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(OCc2cccc(Cl)c2)cc1,CHEMBL122599_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc2c(c1)NC(=O)CO2,CHEMBL290334_active,FA7,Active
+C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc2ccccc2c1,CHEMBL126012_active,FA7,Active
+Cc1cccc(C(=O)Nc2ccc(C(C)NC(=O)CNC(=O)Nc3ccc(C(=N)N)cc3)cc2)c1,CHEMBL339200_active,FA7,Active
+C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1cccc(Br)c1,CHEMBL35586_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(C(F)(F)F)cc1C(F)(F)F,CHEMBL35754_active,FA7,Active
+CCOc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)ccc1OCc1ccccc1,CHEMBL198631_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(N2CCOCC2)c(C(F)(F)F)c1,CHEMBL122916_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(NC(=O)c2ccccc2)cc1,CHEMBL330943_active,FA7,Active
+CCCS(=O)(=O)N[C@@H](C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(C(=N)N)cc1)[C@@H](C)CC,CHEMBL523575_active,FA7,Active
+CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(-c3ccccc3)cc2C(=O)O)c1F)C(C)C,CHEMBL380534_active,FA7,Active
+C#Cc1cc(OC2CCOCC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1,CHEMBL382278_active,FA7,Active
+CCOc1ccc(C(Nc2ccc(C(=N)N)cc2)C(=O)NCc2ccccc2)cc1OCC,CHEMBL360313_active,FA7,Active
+CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NC3CCCC3)cc2C(=O)O)c1F)C(C)C,CHEMBL377280_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(C(=O)Nc2cccc(Oc3ccccc3)c2)cc1,CHEMBL421426_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(NC(=O)C2CC2)cc1,CHEMBL123336_active,FA7,Active
+Cc1cccc(-c2ccc(Oc3nc(Oc4cccc(C(=N)N)c4)c(F)c(N(C(C)C)C(C)C)c3F)c(C(=O)O)c2)c1,CHEMBL382572_active,FA7,Active
+N=C(N)c1ccc2[nH]c(-c3cc(-c4nn[nH]n4)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1,CHEMBL73178_active,FA7,Active
+CC(C)Nc1ccc(-c2cc(N)cc(N)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O,CHEMBL142205_active,FA7,Active
+Cc1cccc(NC(=O)Cc2cc(C(CC(=O)O)C(=O)O)cc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)c1,CHEMBL206232_active,FA7,Active
+CCc1cc(OC2CCOCC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1,CHEMBL198637_active,FA7,Active
+COc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)ccc1OCc1ccccc1,CHEMBL199268_active,FA7,Active
+Nc1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(CNC(=O)Nc5cccnc5)c4)c3O)cc2n1,CHEMBL378366_active,FA7,Active
+C#Cc1cc(O[C@H]2CCOC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1,CHEMBL198844_active,FA7,Active
+CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(-c3ccsc3)cc2C(=O)O)c1F)C(C)C,CHEMBL204654_active,FA7,Active
+C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc2c(c1)OCCO2,CHEMBL33705_active,FA7,Active
+CCCS(=O)(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1)[C@@H](C)CC,CHEMBL498660_active,FA7,Active
+N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1,CHEMBL132151_active,FA7,Active
+O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)N(O)Cc1ccccc1,CHEMBL208951_active,FA7,Active
+CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(Cc3ccccc3)cc2C(=O)O)c1F)C(C)C,CHEMBL204653_active,FA7,Active
+N=C(N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1,CHEMBL46148_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(Oc2ccccc2)cc1,CHEMBL122854_active,FA7,Active
+COc1ccc(Oc2ccc(C(C)NC(=O)CNC(=O)Nc3ccc(C(=N)N)cc3)cc2)cc1,CHEMBL332983_active,FA7,Active
+CC(C)CNC(=O)c1ccc(-c2ccccc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1,CHEMBL224485_active,FA7,Active
+CCCNC(=O)c1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(N(C(C)C)C(C)C)c2F)c(C(=O)O)c1,CHEMBL201853_active,FA7,Active
+CC(C)CCN(Cc1ccc2ccc(C(=N)N)cc2c1)C(=O)c1cccc2ccccc12,CHEMBL382064_active,FA7,Active
+CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(-c3ccccn3)cc2C(=O)O)c1F)C(C)C,CHEMBL383717_active,FA7,Active
+CCOc1cc(OC2CCC(O)CC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1,CHEMBL383382_active,FA7,Active
+CC(C)Nc1ccc(-c2cc(N)cc(C(=O)O)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O,CHEMBL140009_active,FA7,Active
+N=C(N)c1ccc2ccc(CN(CCCN3CCOCC3)C(=O)c3cccc4ccccc34)cc2c1,CHEMBL197563_active,FA7,Active
+CCOc1cc(-c2ccccc2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1,CHEMBL199235_active,FA7,Active
+O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)Nc1ccsc1,CHEMBL377368_active,FA7,Active
+CCOc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)NCc2ccccc2)ccc1OCc1ccccc1,CHEMBL180857_active,FA7,Active
+COc1ccc(CCN(Cc2ccc3ccc(C(=N)N)cc3c2)C(=O)c2cccc3ccccc23)cc1OC,CHEMBL380813_active,FA7,Active
+N=C(N)NCCC[C@@H](CCl)NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12,CHEMBL284436_active,FA7,Active
+CN1CCCC1CCN(Cc1ccc2ccc(C(=N)N)cc2c1)C(=O)c1cccc2ccccc12,CHEMBL194689_active,FA7,Active
+CNc1ccc(-c2ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)cc2C(=O)O)c(C(=O)Nc2cccc(C(N)=O)c2)c1,CHEMBL376806_active,FA7,Active
+O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)Nc1cccnc1,CHEMBL210633_active,FA7,Active
+O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)Nc1cccs1,CHEMBL206310_active,FA7,Active
+CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NC3CC3)cc2C(=O)O)c1F)C(C)C,CHEMBL203668_active,FA7,Active
+CCOc1cc(OC2CCN(S(C)(=O)=O)CC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1,CHEMBL199277_active,FA7,Active
+N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCc3ccccc3Cl)c2=O)cc1,CHEMBL130346_active,FA7,Active
+CCOc1cc(OCC)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1,CHEMBL199271_active,FA7,Active
+CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(-c3ccncc3)cc2C(=O)O)c1F)C(C)C,CHEMBL204858_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(Cc2ccccc2)cc1,CHEMBL122151_active,FA7,Active
+N=C(N)c1ccc2ccc(CN(CCc3ccc(F)cc3)C(=O)c3cccc4ccccc34)cc2c1,CHEMBL372847_active,FA7,Active
+N=C(N)c1ccc2ccc(CN(CCc3ccccn3)C(=O)c3cccc4ccccc34)cc2c1,CHEMBL195032_active,FA7,Active
+N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCC2CC[C@@](N)(Cc3ccccc3)CN21)C(=O)c1nc2ccccc2s1,CHEMBL27852_active,FA7,Active
+NC(N)=NCCC[C@@H](CCl)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1,CHEMBL265315_active,FA7,Active
+N=C(N)c1ccc2ccc(CN(CCCc3ccccc3)C(=O)c3cccc4ccccc34)cc2c1,CHEMBL195238_active,FA7,Active
+O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)C(CO)c1ccccc1,CHEMBL379809_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1cccc(OCc2ccccc2)c1,CHEMBL338641_active,FA7,Active
+O=C(NCCc1ccccc1)NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1,CHEMBL208702_active,FA7,Active
+N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nc2ccccc2s1,CHEMBL282830_active,FA7,Active
+N=C(N)c1ccc2ccc(CN(CCC[n+]3cc[nH]c3)C(=O)c3cccc4ccccc34)cc2c1,CHEMBL196182_active,FA7,Active
+CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(-c3ncccn3)cc2C(=O)O)c1F)C(C)C,CHEMBL204602_active,FA7,Active
+Nc1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2n1,CHEMBL377956_active,FA7,Active
+N=C(N)c1ccc2ccc(CN(CCc3c[nH]cn3)C(=O)c3cccc4ccccc34)cc2c1,CHEMBL195314_active,FA7,Active
+CCCCCNC(=O)NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1,CHEMBL208701_active,FA7,Active
+CC(C)Nc1ccc(-c2cccc(N)c2)c(CC(=O)NCc2ccc(C(=N)N)cc2)c1F,CHEMBL125781_active,FA7,Active
+O=C(NCCc1cccs1)NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1,CHEMBL208670_active,FA7,Active
+COc1ccc(C(Nc2ccc(C(=N)N)cc2)C(=O)NCc2ccccc2)cc1OC,CHEMBL179983_active,FA7,Active
+CC[C@@H]1CC(C(=O)NCc2ccc(C(=N)N)cc2)N2C(=O)[C@](N)(Cc3ccccc3)C[C@H](OC)[C@H]12,CHEMBL542435_active,FA7,Active
+N=C(N)c1ccc2[nH]c(-c3nc4ccccc4[nH]3)nc2c1,CHEMBL202010_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)c(F)c1)c1ccc2c(c1)NC(=O)CO2,CHEMBL177450_active,FA7,Active
+CCOc1cc(OC2CCN(C)CC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1,CHEMBL199211_active,FA7,Active
+N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(-c5nn[nH]n5)c4)c3O)cc2c1,CHEMBL430990_active,FA7,Active
+N=C(N)c1ccc(CNC(=O)Cc2c(-c3cccc(N)c3)ccc(NCc3ccccc3)c2F)cc1,CHEMBL137487_active,FA7,Active
+CCOc1cc(-c2cccnc2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1,CHEMBL199236_active,FA7,Active
+CO[C@H]1C[C@@](O)(Cc2ccccc2)C(=O)N2C(C(=O)NCc3ccc(C(=N)N)cc3)CC[C@@H]12,CHEMBL542434_active,FA7,Active
+N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccnc4)c3O)nc2c1,CHEMBL204228_active,FA7,Active
+O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)C(CO)c1cccnc1,CHEMBL207393_active,FA7,Active
+CC1CCCCN1CCCN(Cc1ccc2ccc(C(=N)N)cc2c1)C(=O)c1cccc2ccccc12,CHEMBL197032_active,FA7,Active
+N=C(N)c1ccc(NC(=O)NCC(=O)NC(c2ccccc2)c2ccccc2)cc1,CHEMBL441030_active,FA7,Active
+N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCc3ccccc3)c2=O)cc1,CHEMBL133623_active,FA7,Active
+CC(C)CCN(Cc1ccc2ccc(C(=N)N)cc2c1)C(=O)c1ccc2ccccc2c1,CHEMBL193745_active,FA7,Active
+NC(=O)NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1,CHEMBL209022_active,FA7,Active
+O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)C(O)c1ccccc1,CHEMBL378108_active,FA7,Active
+N=C(N)c1ccc2[nH]c(-c3c[nH]cn3)nc2c1,CHEMBL202433_active,FA7,Active

Sanitized/Actives/actives_table_FABP4_sanitized.csv

@@ -0,0 +1,48 @@
+SMILES,Molecule Name,Target Name,Type
+O=C(O)COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCF)c1,CHEMBL397385_active,FABP4,Active
+CCn1c(-c2ccccc2-c2cccc(OCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1,CHEMBL245284_active,FABP4,Active
+Cn1c(-c2ccccc2-c2cccc(OCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1,CHEMBL396698_active,FABP4,Active
+CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1,CHEMBL247920_active,FABP4,Active
+[3H]c1c(Cl)ccc(COc2cccc(C(=O)O)c2OCc2ccc(Cl)c([3H])c2Cl)c1Cl,CHEMBL247298_active,FABP4,Active
+O=C(O)C(=O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl,CHEMBL378181_active,FABP4,Active
+O=C(O)[C@@H](O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl,CHEMBL378857_active,FABP4,Active
+Cn1c(-c2ccccc2-c2cccc(NCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1,CHEMBL245282_active,FABP4,Active
+CCn1c(-c2ccccc2-c2cccc(NCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1,CHEMBL245653_active,FABP4,Active
+CCc1c(-c2ccccc2-c2cccc(OCC(=O)O)c2)oc(-c2ccccc2)c1-c1ccccc1,CHEMBL247529_active,FABP4,Active
+O=C(O)COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1,CHEMBL126078_active,FABP4,Active
+O=C(O)COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1,CHEMBL248144_active,FABP4,Active
+O=C(O)COc1cccc(-c2ccccc2-c2cc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1,CHEMBL394966_active,FABP4,Active
+O=C(O)Cc1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl,CHEMBL212860_active,FABP4,Active
+O=C(O)CNc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1,CHEMBL248145_active,FABP4,Active
+CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(C(O)C(=O)O)c1,CHEMBL248120_active,FABP4,Active
+O=C(O)COc1cccc(-c2ccccc2-c2cc(-c3ccccc3)c(-c3ccccc3)o2)c1,CHEMBL246902_active,FABP4,Active
+O=C(O)c1cccc2c3c(n(Cc4ccccc4C(F)(F)F)c12)CCCCC3,CHEMBL460750_active,FABP4,Active
+COC(C(=O)O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl,CHEMBL437489_active,FABP4,Active
+O=C(O)CCCCOc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)o1,CHEMBL116533_active,FABP4,Active
+NC(=O)c1cccc(Cn2c3c(c4cccc(C(=O)O)c42)CCCCC3)c1,CHEMBL516023_active,FABP4,Active
+O=C(O)c1cccc2c3c(n(Cc4ccccc4)c12)CCCCC3,CHEMBL514969_active,FABP4,Active
+NC(=O)c1ccccc1Cn1c2c(c3cccc(C(=O)O)c31)CCCCC2,CHEMBL474944_active,FABP4,Active
+CC(C)Cn1c(-c2ccccc2-c2cccc(NCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1,CHEMBL245857_active,FABP4,Active
+O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12,CHEMBL285527_active,FABP4,Active
+CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O,CHEMBL267484_active,FABP4,Active
+CCCCCCCC/C=C\CCCCCCCC(=O)O,CHEMBL8659_active,FABP4,Active
+CCCCCCCCCCCCCCCC(=O)O,CHEMBL82293_active,FABP4,Active
+O=C(O)c1cccc2c3c(n(Cc4ccccc4F)c12)CCCC3,CHEMBL474743_active,FABP4,Active
+O=C(O)c1cccc2c3c(n(Cc4cccc(F)c4)c12)CCCC3,CHEMBL474744_active,FABP4,Active
+O=C(O)c1cccc2c3c(n(Cc4ccccc4C(F)(F)F)c12)CCCC3,CHEMBL474942_active,FABP4,Active
+CCCn1c2c(c3cccc(C(=O)O)c31)CCCCC2,CHEMBL516469_active,FABP4,Active
+COc1cccc(Cn2c3c(c4cccc(C(=O)O)c42)CCCC3)c1,CHEMBL514666_active,FABP4,Active
+O=C(O)CCCn1c2ccccc2c2ccccc21,CHEMBL185595_active,FABP4,Active
+O=C(O)c1cccc2c3c(n(Cc4ccccc4)c12)CCCC3,CHEMBL452596_active,FABP4,Active
+COc1ccc(CSc2nc(O)cc(C(F)(F)F)n2)cc1,CHEMBL184136_active,FABP4,Active
+COc1ccccc1Cn1c2c(c3cccc(C(=O)O)c31)CCCC2,CHEMBL475549_active,FABP4,Active
+CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(C(=O)O)c1,CHEMBL394440_active,FABP4,Active
+COC(=O)c1sc(-c2cccs2)cc1NC(=O)/C=C/C(=O)O,CHEMBL1077990_active,FABP4,Active
+CCCn1c2c(c3cccc(C(=O)O)c31)CCCC2,CHEMBL501361_active,FABP4,Active
+O=C(O)c1cccc2c3c(n(Cc4ccccc4F)c12)CCCCC3,CHEMBL518180_active,FABP4,Active
+O=C(O)c1cccc2c3c(n(Cc4cccc(F)c4)c12)CCCCC3,CHEMBL460749_active,FABP4,Active
+O=C(O)c1ccc2c3c(n(Cc4ccccc4)c2c1)CCCC3,CHEMBL459901_active,FABP4,Active
+O=C(O)c1cccc2c3c(n(Cc4ccc(F)cc4)c12)CCCCC3,CHEMBL518181_active,FABP4,Active
+O=C(O)CCCCn1c2ccccc2c2ccccc21,CHEMBL184795_active,FABP4,Active
+O=C(O)c1cccc2c3c(n(Cc4ccc(F)cc4)c12)CCCC3,CHEMBL515905_active,FABP4,Active
+O=C(O)c1cccc2c3c(n(Cc4ccccc4)c12)CCC3,CHEMBL459902_active,FABP4,Active

Sanitized/Actives/actives_table_FPPS_sanitized.csv

@@ -0,0 +1,86 @@
+SMILES,Molecule Name,Target Name,Type
+O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O,CHEMBL924_active,FPPS,Active
+O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O,CHEMBL923_active,FPPS,Active
+O=P(O)(O)C(O)(Cc1ccccn1)P(=O)(O)O,CHEMBL434024_active,FPPS,Active
+CC1CCCN=C1NC(P(=O)(O)O)P(=O)(O)O,CHEMBL408608_active,FPPS,Active
+Cc1cccnc1NC(P(=O)(O)O)P(=O)(O)O,CHEMBL55140_active,FPPS,Active
+O=P(O)(O)C(O)(CC1CCCCN1)P(=O)(O)O,CHEMBL259729_active,FPPS,Active
+O=P(O)(O)C(Nc1ccccn1)P(=O)(O)O,CHEMBL291736_active,FPPS,Active
+O=P(O)(O)C(CNc1ccccn1)P(=O)(O)O,CHEMBL294192_active,FPPS,Active
+O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O,CHEMBL319144_active,FPPS,Active
+O=P(O)(O)C(CC1CCCCN1)P(=O)(O)O,CHEMBL406820_active,FPPS,Active
+Nc1ccccc1CC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL414849_active,FPPS,Active
+CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL997_active,FPPS,Active
+C[n+]1cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c1,CHEMBL99553_active,FPPS,Active
+O=P(O)(O)C(Cc1ccccn1)P(=O)(O)O,CHEMBL99369_active,FPPS,Active
+O=P(O)(O)C(Cc1cccnc1)P(=O)(O)O,CHEMBL98110_active,FPPS,Active
+O=P(O)(O)C(Cn1ccnc1)P(=O)(O)O,CHEMBL446734_active,FPPS,Active
+O=P(O)(O)C(O)(C[n+]1cc[nH]c1)P(=O)(O)O,CHEMBL340034_active,FPPS,Active
+O=P(O)(O)C(NC1CCCCC1)P(=O)(O)O,CHEMBL56253_active,FPPS,Active
+Cc1cccnc1NC(P(C)(=O)O)P(=O)(O)O,CHEMBL100154_active,FPPS,Active
+O=P(O)(O)C(Nc1cccnc1)P(=O)(O)O,CHEMBL301065_active,FPPS,Active
+O=P(O)(O)C(Cn1cnc2ccccc21)P(=O)(O)O,CHEMBL457423_active,FPPS,Active
+O=P(O)(O)C(F)(Cc1cccnc1)P(=O)(O)O,CHEMBL437758_active,FPPS,Active
+Cc1ccnc(NC(P(=O)(O)O)P(=O)(O)O)c1,CHEMBL55557_active,FPPS,Active
+CCCCNC(P(=O)(O)O)P(=O)(O)O,CHEMBL55608_active,FPPS,Active
+O=P(O)(O)C(NC1CCCCCC1)P(=O)(O)O,CHEMBL53950_active,FPPS,Active
+O=P(O)(O)C(Nc1ccc(Cl)cn1)P(=O)(O)O,CHEMBL54714_active,FPPS,Active
+O=P(O)(O)C(O)(CCNCCCCc1ccccc1)P(=O)(O)O,CHEMBL55464_active,FPPS,Active
+O=P(O)(O)C(CSc1ncc[nH]1)P(=O)(O)O,CHEMBL504429_active,FPPS,Active
+O=P(O)(O)C(O)(Cc1c[nH]cn1)P(=O)(O)O,CHEMBL301247_active,FPPS,Active
+CN(CCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL301244_active,FPPS,Active
+CCCCCNC(P(=O)(O)O)P(=O)(O)O,CHEMBL56255_active,FPPS,Active
+CCC(C)CNC(P(=O)(O)O)P(=O)(O)O,CHEMBL56011_active,FPPS,Active
+O=P(O)(O)C(CNc1ccncc1)P(=O)(O)O,CHEMBL294191_active,FPPS,Active
+O=P(O)(O)C(Nc1nccc2ccccc12)P(=O)(O)O,CHEMBL291727_active,FPPS,Active
+O=P(O)(O)C(O)(CCNCCCOc1ccccc1)P(=O)(O)O,CHEMBL316844_active,FPPS,Active
+NCCCC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL870_active,FPPS,Active
+CN(CCCCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL56073_active,FPPS,Active
+CN(CCCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL54537_active,FPPS,Active
+CC(C)CCNC(P(=O)(O)O)P(=O)(O)O,CHEMBL55856_active,FPPS,Active
+NCCCCC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL298771_active,FPPS,Active
+O=P(O)(O)C(N1CCCCCC1)P(=O)(O)O,CHEMBL54472_active,FPPS,Active
+O=P(O)(O)C(NC1CCCC1)P(=O)(O)O,CHEMBL58830_active,FPPS,Active
+NCCC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL834_active,FPPS,Active
+NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL55214_active,FPPS,Active
+CC(C)CNC(P(=O)(O)O)P(=O)(O)O,CHEMBL294478_active,FPPS,Active
+O=P(O)(O)C(O)(CCc1cccnc1)P(=O)(O)O,CHEMBL293522_active,FPPS,Active
+CCCCCCCCCNC(P(=O)(O)O)P(=O)(O)O,CHEMBL417549_active,FPPS,Active
+O=P(O)(O)C(Cl)(Cc1cccnc1)P(=O)(O)O,CHEMBL394758_active,FPPS,Active
+CC(N)CC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL55358_active,FPPS,Active
+CCCCCC(C)NC(P(=O)(O)O)P(=O)(O)O,CHEMBL54480_active,FPPS,Active
+Cc1cccc(NC(P(=O)(O)O)P(=O)(O)O)n1,CHEMBL55959_active,FPPS,Active
+O=P(O)(O)C(O)(Cc1ccncc1)P(=O)(O)O,CHEMBL55886_active,FPPS,Active
+O=P(O)(O)C(Nc1ccc(Br)cn1)P(=O)(O)O,CHEMBL100483_active,FPPS,Active
+Cc1cccnc1NCC(P(=O)(O)O)P(=O)(O)O,CHEMBL98719_active,FPPS,Active
+CCCNC(P(=O)(O)O)P(=O)(O)O,CHEMBL299717_active,FPPS,Active
+CCCCCCNC(P(=O)(O)O)P(=O)(O)O,CHEMBL56254_active,FPPS,Active
+Cc1csc(NC(P(=O)(O)O)P(=O)(O)O)n1,CHEMBL293116_active,FPPS,Active
+CCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL54004_active,FPPS,Active
+O=P(O)(O)C(NC1CCCCCCC1)P(=O)(O)O,CHEMBL412889_active,FPPS,Active
+CCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL55264_active,FPPS,Active
+CCCCCCCCCC[S+](C)CC(P(=O)(O)O)P(=O)(O)O,CHEMBL237589_active,FPPS,Active
+CCCCCCCCCCCC[S+](C)CC(P(=O)(O)O)P(=O)(O)O,CHEMBL238046_active,FPPS,Active
+O=P(O)(O)C(N1CCCCC1)P(=O)(O)O,CHEMBL52137_active,FPPS,Active
+O=P(O)(O)C(O)(Cc1ccccc1)P(=O)(O)O,CHEMBL56556_active,FPPS,Active
+O=P(O)(O)C(NC1CCC1)P(=O)(O)O,CHEMBL54926_active,FPPS,Active
+CCCCCCCCC(P(=O)(O)O)P(=O)(O)O,CHEMBL111695_active,FPPS,Active
+CCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL298852_active,FPPS,Active
+O=P(O)(O)C(Br)(Cc1cccnc1)P(=O)(O)O,CHEMBL394759_active,FPPS,Active
+CCCCCCCC[S+](C)CC(P(=O)(O)O)P(=O)(O)O,CHEMBL235690_active,FPPS,Active
+CCCCCC(N)(P(=O)(O)O)P(=O)(O)O,CHEMBL198510_active,FPPS,Active
+O=P(O)(O)C(Cn1cnc2cncnc21)P(=O)(O)O,CHEMBL457424_active,FPPS,Active
+CCCCCC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL299988_active,FPPS,Active
+CCCCCC(P(=O)(O)O)P(=O)(O)O,CHEMBL280463_active,FPPS,Active
+CCC[S+](C)CC(P(=O)(O)O)P(=O)(O)O,CHEMBL235059_active,FPPS,Active
+CCCCCCC(P(=O)(O)O)P(=O)(O)O,CHEMBL322081_active,FPPS,Active
+CCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL110971_active,FPPS,Active
+CCCCCCCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL55837_active,FPPS,Active
+O=P(O)(O)C(O)(C1CCc2ccncc21)P(=O)(O)O,CHEMBL317573_active,FPPS,Active
+CCCCCCCCCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL55572_active,FPPS,Active
+CCCCCCC(CCCC)C(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL54747_active,FPPS,Active
+CCCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL416301_active,FPPS,Active
+CCCCC(P(=O)(O)O)P(=O)(O)O,CHEMBL322551_active,FPPS,Active
+O=P(O)(O)C(Cn1cnc2c(Cl)ncnc21)P(=O)(O)O,CHEMBL452354_active,FPPS,Active
+CCCN(CCC)C(P(=O)(O)O)P(=O)(O)O,CHEMBL55352_active,FPPS,Active
+CCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL298547_active,FPPS,Active

Sanitized/Actives/actives_table_GCR_sanitized.csv

@@ -0,0 +1,259 @@
+SMILES,Molecule Name,Target Name,Type
+CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@]21C,CHEMBL1201025_active,GCR,Active
+C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF,CHEMBL1676_active,GCR,Active
+CCN(CC(O)(CNc1cccc2c1cnn2-c1ccc(F)cc1)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl,CHEMBL551816_active,GCR,Active
+Oc1ccc2c(c1)CC[C@@H]1C[C@@](O)(C#CCl)CC[C@@]21Cc1ccccc1,CHEMBL77779_active,GCR,Active
+CC#C[C@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(Cc4ccc(C)cc4)C3=CC[C@@]21C,CHEMBL78704_active,GCR,Active
+COc1c(O)ccc2c1C1=C(/C(=C/c3ccc(F)cc3/C=N/O)O2)C2C(C)=CC(C)(C)NC2C=C1,CHEMBL232390_active,GCR,Active
+CO/N=C(\C)c1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL397920_active,GCR,Active
+COc1c(O)ccc2c1C1=C(/C(=C/c3sccc3C(=O)N3CCCCC3)O2)C2C(C)=CC(C)(C)NC2C=C1,CHEMBL232573_active,GCR,Active
+COc1c(O)ccc2c1C1=C(/C(=C/c3cc(F)cc4c3OCOC4)O2)C2C(C)=CC(C)(C)NC2C=C1,CHEMBL232376_active,GCR,Active
+C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,CHEMBL384467_active,GCR,Active
+Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C,CHEMBL258191_active,GCR,Active
+COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(=O)N1CCCCC1)O2)C(C)=CC(C)(C)N3,CHEMBL243455_active,GCR,Active
+COCCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C)cc1)C2,CHEMBL270668_active,GCR,Active
+COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(=O)C1CCCCC1)O2)C(C)=CC(C)(C)N3,CHEMBL243657_active,GCR,Active
+COc1c(O)ccc2c1C1=C(/C(=C/c3cccc(-c4ccsc4)c3)O2)C2C(C)=CC(C)(C)NC2C=C1,CHEMBL231974_active,GCR,Active
+C=CCC1Oc2ccc(O)c(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL273658_active,GCR,Active
+O=S(=O)(c1ccccc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CN2CCOCC2)C1,CHEMBL257461_active,GCR,Active
+COc1c(O)ccc2c1C1=C(/C(=C/c3cccc(C)n3)O2)C2C(C)=CC(C)(C)NC2C=C1,CHEMBL232762_active,GCR,Active
+COc1c(O)ccc2c1C1=C(/C(=C/c3cccc(-c4cccnc4)c3)O2)C2C(C)=CC(C)(C)NC2C=C1,CHEMBL231975_active,GCR,Active
+CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4ccc(OC)cc4)cc3)C[C@@]21C,CHEMBL220955_active,GCR,Active
+CCCCC(O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C,CHEMBL186683_active,GCR,Active
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccsc1,CHEMBL310570_active,GCR,Active
+O=S(=O)(c1ccccc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CN2CCCCC2)C1,CHEMBL409835_active,GCR,Active
+CC(=O)O[C@]1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)[C@@H]5CC5[C@]4(C)C3CC[C@@]21C,CHEMBL361245_active,GCR,Active
+COc1c(O)ccc2c1C1=C(/C(=C/c3ccc(F)cc3C(=O)N3CCCCC3)O2)C2C(C)=CC(C)(C)NC2C=C1,CHEMBL231967_active,GCR,Active
+C[C@@]1(C(=O)Nc2nccs2)CC2(C#N)c3ccccc3C1c1ccccc12,CHEMBL473801_active,GCR,Active
+COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccc(C)c1)O2,CHEMBL294800_active,GCR,Active
+C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccccc1,CHEMBL569544_active,GCR,Active
+C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccsc1,CHEMBL569044_active,GCR,Active
+CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(CN3CCCC3)C2)cc1,CHEMBL429913_active,GCR,Active
+C=C[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1C=C,CHEMBL382102_active,GCR,Active
+COc1cccc2c1-c1ccc3c(c1C(c1cc(Cl)cc(Cl)c1)O2)C(C)=CC(C)(C)N3,CHEMBL419158_active,GCR,Active
+CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(Cc3ccc(F)cc3)C2)cc1,CHEMBL270588_active,GCR,Active
+CC12CC(C)(C(=O)Nc3nncs3)C(c3ccccc31)c1ccccc12,CHEMBL514630_active,GCR,Active
+C[C@H](NC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)c1ccccc1,CHEMBL500897_active,GCR,Active
+CC[C@@]12C[C@H](O)[C@H](c3ccccc3)C[C@H]1CCc1cc(O)ccc12,CHEMBL469944_active,GCR,Active
+CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(S[C@@H]2CCOC2=O)O1,CHEMBL158091_active,GCR,Active
+CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(CN3CCC3)C2)cc1,CHEMBL403179_active,GCR,Active
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)CCC1CC1,CHEMBL312399_active,GCR,Active
+COc1c(O)ccc2c1C1=C(/C(=C/c3oc(C)cc3C(=O)N(C)C)O2)C2C(C)=CC(C)(C)NC2C=C1,CHEMBL392091_active,GCR,Active
+CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(Oc4ccccc4)cc3)C[C@@]21C,CHEMBL222515_active,GCR,Active
+CC[C@@]12C[C@H](O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(OCc3cccnc3C)ccc12,CHEMBL470783_active,GCR,Active
+CC#C[C@@]1(O)CC[C@@]2(CCC)c3ccc(O)cc3CC[C@@H]2C1,CHEMBL510216_active,GCR,Active
+Cc1ccc([C@@](C)(O)[C@H]2CCCC3=Cc4c(-c5ccc(F)cc5)ncn4C[C@@]32C)s1,CHEMBL572329_active,GCR,Active
+CCC1(CC(O)(CNC(=O)c2cnn(-c3ccccc3)c2N)C(F)(F)F)CCCc2ccccc21,CHEMBL394168_active,GCR,Active
+CS[C@@]12OC(C)(C)O[C@@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,CHEMBL357651_active,GCR,Active
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1ccc(F)cc1,CHEMBL184109_active,GCR,Active
+Cc1cc(-c2cccc3[nH]ccc23)c(Cl)c2c1NC(C)(C)CC2C,CHEMBL258193_active,GCR,Active
+CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)Cc4ccc(CC(=O)O)cc4)cc3)C[C@@]21C,CHEMBL440227_active,GCR,Active
+COc1c(O)ccc2c1C1=C(/C(=C/c3cccc(Oc4ccccc4)c3)O2)C2C(C)=CC(C)(C)NC2C=C1,CHEMBL231772_active,GCR,Active
+C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C1CCCCC1,CHEMBL572212_active,GCR,Active
+CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccc(-c4ccncc4)cc3)C2)cc1,CHEMBL246834_active,GCR,Active
+C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1cccnc1,CHEMBL583625_active,GCR,Active
+C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccncc1,CHEMBL566823_active,GCR,Active
+C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C1CCOCC1,CHEMBL572355_active,GCR,Active
+CC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(C(=O)NCc4ccncc4)cc3CC[C@@H]2C1,CHEMBL1090477_active,GCR,Active
+CCN(C[C@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl,CHEMBL455662_active,GCR,Active
+COc1cccc2c1-c1ccc3c(c1C(C1CCCC1)O2)C(C)=CC(C)(C)N3,CHEMBL337112_active,GCR,Active
+C[C@@H]1CC(C)(C)O[C@@]2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1,CHEMBL195967_active,GCR,Active
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1ccsc1,CHEMBL411825_active,GCR,Active
+Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OCC(=O)O)cc2)cc1,CHEMBL190225_active,GCR,Active
+CCC[C@@H]1O[C@@H]2CC3C4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SC)O1,CHEMBL344763_active,GCR,Active
+CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C[C@@H]4C[C@@H](O)CC(=O)O4)cc3)C[C@@]21C,CHEMBL182961_active,GCR,Active
+COc1c(O)ccc2c1C1=C(/C(=C/c3cccc(-c4ccccc4)c3)O2)C2C(C)=CC(C)(C)NC2C=C1,CHEMBL231770_active,GCR,Active
+CC#C[C@@]1(O)CC[C@@]2(CC)c3ccc(OCc4cccnc4C)cc3CC[C@@H]2C1,CHEMBL457036_active,GCR,Active
+COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(C)c1F)O2)C(C)=CC(C)(C)N3,CHEMBL259820_active,GCR,Active
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1ccc2ccccc2c1,CHEMBL186948_active,GCR,Active
+Fc1ccc(CC23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(Cc2ccccc2)C3)cc1,CHEMBL271263_active,GCR,Active
+CCN(CC(O)(CNc1cccc2c1cnn2-c1ccccc1)C(F)(F)F)S(=O)(=O)c1ccccc1,CHEMBL559547_active,GCR,Active
+C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C1CC1,CHEMBL584522_active,GCR,Active
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccoc1,CHEMBL371376_active,GCR,Active
+C/C=C/[C@H]1OC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1/C=C/C,CHEMBL444286_active,GCR,Active
+CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CC(=O)Nc4ccc(C(=O)O)cc4)cc3)C[C@@]21C,CHEMBL437166_active,GCR,Active
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)Cc1ccc(F)cc1,CHEMBL82546_active,GCR,Active
+Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cccc4c3OCC4)C(F)(F)F)cc12,CHEMBL216272_active,GCR,Active
+CC(C)(CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1ccc(F)cc1O,CHEMBL219207_active,GCR,Active
+CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)C[C@@]21C,CHEMBL251303_active,GCR,Active
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@@H](O)c1coc2ccccc12,CHEMBL236202_active,GCR,Active
+O=S(=O)(Nc1ccccc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(Cc2ccc(F)cc2)C1,CHEMBL403178_active,GCR,Active
+Nc1nc2c(c(N3CCNCC3)n1)CCC1=C2[C@@H]2CCCC[C@@H]2O1,CHEMBL519240_active,GCR,Active
+CC#C[C@@]1(O)CC[C@@]2(CC)c3ccc(OCc4ccncc4)cc3CC[C@@H]2C1,CHEMBL457035_active,GCR,Active
+C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1nccs1,CHEMBL569290_active,GCR,Active
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)CCc1ccccc1,CHEMBL186805_active,GCR,Active
+CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccc2[nH]ccc2c1,CHEMBL465919_active,GCR,Active
+CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CSC2CCOC2=O)O1,CHEMBL302366_active,GCR,Active
+C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)NC1CCCCC1)C(=O)CO,CHEMBL503848_active,GCR,Active
+COc1c(O)ccc2c1C1=C(/C(=C/c3ccccc3-c3ccccc3)O2)C2C(C)=CC(C)(C)NC2C=C1,CHEMBL231757_active,GCR,Active
+C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)NC1CCCC1)C(=O)CO,CHEMBL525442_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(CN1CCC(=O)c2ccccc21)C(F)(F)F,CHEMBL219314_active,GCR,Active
+CC(C)(CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1cccc2c1OCC2,CHEMBL373497_active,GCR,Active
+Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)cc12,CHEMBL196374_active,GCR,Active
+CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@]3(Cc3ccccc3)C2)cc1,CHEMBL247234_active,GCR,Active
+C=CC[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C,CHEMBL565320_active,GCR,Active
+COc1c(O)ccc2c1C1=C(/C(=C/c3ccc(-c4ccccc4)cc3)O2)C2C(C)=CC(C)(C)NC2C=C1,CHEMBL437556_active,GCR,Active
+CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(Cc3ccc(F)cc3)C2)cn1,CHEMBL257079_active,GCR,Active
+O=c1[nH]c(N2CCC(c3cccc(Cl)c3)CC2)c(Cc2ccccc2)c(=O)[nH]1,CHEMBL231399_active,GCR,Active
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@@H](O)c1csc2ccccc12,CHEMBL233789_active,GCR,Active
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1ccc(F)nc1,CHEMBL364015_active,GCR,Active
+Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Cl)cc1F,CHEMBL70381_active,GCR,Active
+C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)CO,CHEMBL503041_active,GCR,Active
+O=C1CC[C@@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@@H]2C1,CHEMBL310180_active,GCR,Active
+CC(C)(CC(O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F)c1cc(F)ccc1O,CHEMBL194745_active,GCR,Active
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1ccc(F)cc1,CHEMBL233389_active,GCR,Active
+CCC[C@@H]1O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(S[C@@H]2CCOC2=O)O1,CHEMBL414449_active,GCR,Active
+O=c1[nH]c(N2CCCC(c3ccccc3)C2)c(Cc2ccccc2)c(=O)[nH]1,CHEMBL231502_active,GCR,Active
+COc1c(O)ccc2c1C1=C(/C(=C/c3ccc(F)cc3S(=O)(=O)N3CCCCC3)O2)C2C(C)=CC(C)(C)NC2C=C1,CHEMBL234602_active,GCR,Active
+CN1CCN(C[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)CC1,CHEMBL403334_active,GCR,Active
+COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccs1)O2,CHEMBL293388_active,GCR,Active
+Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCCC3)CC(C)(C)c3cc(F)ccc3O)cc12,CHEMBL195962_active,GCR,Active
+Cc1noc(=O)c2ccc(NC(=O)C(O)(Cc3ccccc3)CC(C)(C)c3ccccc3)cc12,CHEMBL363200_active,GCR,Active
+CSc1ccc([C@@H]2OC[C@]3(C)[C@H](CC[C@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C23)cc1,CHEMBL555872_active,GCR,Active
+CC12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCCC2C(O)c1csc2ccccc12,CHEMBL569543_active,GCR,Active
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cccs1,CHEMBL196347_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(C)cc(C)c1C#N)C(F)(F)F,CHEMBL392501_active,GCR,Active
+COc1cccc2c1-c1ccc3c(c1C(Cc1ccccc1)O2)C(C)=CC(C)(C)N3,CHEMBL343135_active,GCR,Active
+C[C@@H]1C[C@@H](C)OC2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1,CHEMBL195451_active,GCR,Active
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@]21OC[C@@H](c2ccccc2)O1,CHEMBL196232_active,GCR,Active
+C[C@@](c1ccc(F)cc1F)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1,CHEMBL235206_active,GCR,Active
+CC(C)(CC(O)(CC1CCCCC1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1,CHEMBL363137_active,GCR,Active
+CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccc(N4CCCCC4)cc3)C2)cc1,CHEMBL246835_active,GCR,Active
+COc1cccc2c1-c1ccc3c(c1C(C1CCCCC1)O2)C(C)=CC(C)(C)N3,CHEMBL141524_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(CN1C[C@@H](C)C(=O)[C@@H](C)C1)C(F)(F)F,CHEMBL216273_active,GCR,Active
+Cc1cc(-c2c[nH]c3ccccc23)c(Cl)c2c1NC(C)(C)CC2C,CHEMBL404496_active,GCR,Active
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC21O[C@H](c2ccccc2)[C@@H](c2ccccc2)O1,CHEMBL193798_active,GCR,Active
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC21O[C@H](c2ccccc2)[C@@H](c2ccccc2)O1,CHEMBL195990_active,GCR,Active
+CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccc(N4CCOCC4)cc3)C2)cc1,CHEMBL247006_active,GCR,Active
+O=S(=O)(Cc1ccccc1)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1,CHEMBL1086484_active,GCR,Active
+CS(=O)(=O)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1,CHEMBL1084360_active,GCR,Active
+COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccsc1)O2,CHEMBL65498_active,GCR,Active
+C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)Cc1ccc(F)cc1,CHEMBL569100_active,GCR,Active
+COc1cccc2c1-c1ccc3c(c1C(C1C=CCC1)O2)C(C)=CC(C)(C)N3,CHEMBL47463_active,GCR,Active
+CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(COCCN3CCCC3)C2)cc1,CHEMBL273143_active,GCR,Active
+CCCCS(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(Cc2ccc(F)cc2)C1,CHEMBL402284_active,GCR,Active
+CCC[C@@H]1O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(Sc2ccccn2)O1,CHEMBL144841_active,GCR,Active
+O=S(=O)(Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1)c1ccsc1,CHEMBL1082780_active,GCR,Active
+CN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1,CHEMBL1083487_active,GCR,Active
+Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(C(=O)c2ccccc2)cc1,CHEMBL182842_active,GCR,Active
+CC(C)(CC(O)(Cc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1,CHEMBL197161_active,GCR,Active
+OC(c1ccnc(Cl)c1)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F,CHEMBL1094209_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(CN1CCOc2ccccc21)C(F)(F)F,CHEMBL386915_active,GCR,Active
+Fc1ccc(CC23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(c2ccccc2)C3)cc1,CHEMBL404192_active,GCR,Active
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1ccc(Oc2ccccc2)cc1,CHEMBL182827_active,GCR,Active
+COc1cccc(S(=O)(=O)Nc2ccc(-c3ccc4c(cnn4-c4ccc(F)cc4)c3)c(C(F)(F)F)c2)c1,CHEMBL1084013_active,GCR,Active
+Cn1c(=O)[nH]c(N2CCC(Cc3ccccc3)CC2)c(Cc2cccc(Cl)c2)c1=O,CHEMBL230030_active,GCR,Active
+COc1cccc2c1-c1ccc(NS(=O)(=O)c3cccs3)cc1C(c1ccccc1)O2,CHEMBL65570_active,GCR,Active
+Fc1ccc(CC23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(Cc2ccccn2)C3)cc1,CHEMBL403173_active,GCR,Active
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cc2ccccc2s1,CHEMBL195972_active,GCR,Active
+OC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1cccc(Cl)c1Cl)C(F)(F)F,CHEMBL1094208_active,GCR,Active
+CS(=O)(=O)Nc1ccc2c(c1)N(Cc1ccccc1)Cc1ccccc1-2,CHEMBL72182_active,GCR,Active
+CCCCCC1Oc2cccc(OC)c2-c2ccc(NS(C)(=O)=O)cc21,CHEMBL442744_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(C#N)c2ccccc12)C(F)(F)F,CHEMBL392500_active,GCR,Active
+COc1ccc([C@@H]2OC[C@]3(C)[C@H](CC[C@]3(O)C#Cc3ccccc3)[C@@H]3CCC4=CC(=O)CCC4=C23)cc1,CHEMBL549778_active,GCR,Active
+Fc1ccc(CC23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(Cc2cccnc2)C3)cc1,CHEMBL255570_active,GCR,Active
+Cc1ccc(C#C[C@]2(O)CC[C@H]3[C@@H]4OCC5=CC(=O)CCC5=C4[C@@H](c4ccc(N(C)C)cc4)C[C@@]32C)cc1,CHEMBL232223_active,GCR,Active
+C=C1OC(CC)=N[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]12C,CHEMBL250425_active,GCR,Active
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccncc1,CHEMBL365818_active,GCR,Active
+CCN(CC(O)(CNc1nc(C)nc2c1cnn2-c1ccccc1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1,CHEMBL562337_active,GCR,Active
+O=S(=O)(N1CCOCC1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(Cc2ccc(F)cc2)C1,CHEMBL271853_active,GCR,Active
+C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccccn1,CHEMBL583859_active,GCR,Active
+CCN(CC(O)(CNC(=O)c1cnn(-c2ccccc2)c1N)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1,CHEMBL564332_active,GCR,Active
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1cccc2ccccc12,CHEMBL236201_active,GCR,Active
+CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12,CHEMBL1393_active,GCR,Active
+CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC3CC3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1,CHEMBL428011_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2cnccc21)C(F)(F)F,CHEMBL386916_active,GCR,Active
+Cc1cn(CC(O)(CC(C)(C)c2cccc3c2OCC3)C(F)(F)F)cc(C)c1=O,CHEMBL219084_active,GCR,Active
+N#Cc1cc(F)cc(-c2ccc3c(c2)C2(CCCCC2)C(S)=N3)c1,CHEMBL28157_active,GCR,Active
+Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)(C)C(=O)C(C)(C)N2,CHEMBL132889_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(CN1C[C@@H](C)O[C@@H](C)C1)C(F)(F)F,CHEMBL375348_active,GCR,Active
+CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1cccnc1Cl,CHEMBL481784_active,GCR,Active
+CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ncccc1Cl,CHEMBL520276_active,GCR,Active
+Fc1ccc(CC23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(Cc2ccncc2)C3)cc1,CHEMBL429592_active,GCR,Active
+Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)CC(C)(C)N2,CHEMBL134260_active,GCR,Active
+COc1ccc(F)cc1-c1ccc2c(c1)C(CSCCc1ccccc1)=CC(C)(C)N2,CHEMBL379024_active,GCR,Active
+COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(C1CCCCC1)O2,CHEMBL303071_active,GCR,Active
+O=c1[nH]c(N2CCC(c3ccccc3)C2)c(Cc2ccccc2)c(=O)[nH]1,CHEMBL396253_active,GCR,Active
+C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)CCc1ccccc1,CHEMBL568868_active,GCR,Active
+COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccc(Oc3ccccc3)c1)O2,CHEMBL66582_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(Cn1cnc2ccccc21)C(F)(F)F,CHEMBL373498_active,GCR,Active
+O=C1C=C2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2(Cc2ccccc2)CC1,CHEMBL247235_active,GCR,Active
+CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(F)(F)F)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1,CHEMBL231413_active,GCR,Active
+CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccsc3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1,CHEMBL397191_active,GCR,Active
+C=C1CCO[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(P(=O)(OCC)OCC)cc3)C[C@@]12C,CHEMBL400047_active,GCR,Active
+CC(C)(CC(O)(CCc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1,CHEMBL427554_active,GCR,Active
+C=C1CCO[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(N(C)C)cc3)OC[C@@]12C,CHEMBL551863_active,GCR,Active
+COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccc(Oc3ccccc3)cc1)O2,CHEMBL64095_active,GCR,Active
+CCn1ncc2c(Cl)c(C(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)cnc21,CHEMBL1093772_active,GCR,Active
+O=C1C=C2CCN(S(=O)(=O)c3ccc(N4CCOCC4)cc3)CC2(Cc2ccccc2)CC1,CHEMBL247604_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ncccc21)C(F)(F)F,CHEMBL219140_active,GCR,Active
+Cn1c(=O)[nH]c(N2CCC(Oc3ccccc3)CC2)c(Cc2ccccc2)c1=O,CHEMBL230247_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(CNc1ccc2c(c1)COC2=O)Cc1ccccc1,CHEMBL197100_active,GCR,Active
+CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccsc1)Oc1ccc(F)cc1-3,CHEMBL134277_active,GCR,Active
+CC1(C(=O)Nc2ncc[nH]2)CC2c3ccccc3C1c1ccccc12,CHEMBL474381_active,GCR,Active
+Cn1c(C#N)ccc1-c1ccc2[nH]c(=S)n(C3CCCC3)c2c1,CHEMBL239957_active,GCR,Active
+Cc1cc(-c2cc3ccccc3[nH]2)c(Cl)c2c1NC(C)(C)CC2C,CHEMBL436848_active,GCR,Active
+Cc1noc(C)c1-c1ccc(CNC(=O)c2cnc3c(c(C)nn3C)c2Cl)cc1,CHEMBL1093774_active,GCR,Active
+CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccco1)Oc1ccc(F)cc1-3,CHEMBL336169_active,GCR,Active
+COc1cccc2c1-c1ccc3c(c1C(C1C=CCCCC1)O2)C(C)=CC(C)(C)N3,CHEMBL264560_active,GCR,Active
+CC(C)(CC(O)(Cc1ccc2ccccc2c1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1,CHEMBL197552_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(Cn1cc(C)c(=O)c(C)c1)C(F)(F)F,CHEMBL219015_active,GCR,Active
+Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(c1ccco1)OCC(=O)N2,CHEMBL489788_active,GCR,Active
+CCCCC[C@H]1C[C@@]2(C)C(CC[C@@H]2O)C2CCC3=CC(=O)CCC3=C21,CHEMBL184313_active,GCR,Active
+Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(c1ccsc1)OCC(=O)N2,CHEMBL522432_active,GCR,Active
+COc1cccc2c1-c1ccc(NS(=O)(=O)c3ccccc3)cc1C(c1ccccc1)O2,CHEMBL65469_active,GCR,Active
+CC1=CC(C)(C)Nc2ccc3c(c21)C(=C1SCCCS1)Oc1ccc(F)cc1-3,CHEMBL65929_active,GCR,Active
+Cn1c(=O)[nH]c(N2CCC(CCc3ccccc3)CC2)c(Cc2ccccc2)c1=O,CHEMBL230885_active,GCR,Active
+O=C1C=C2CCc3cc(O)ccc3[C@]2(Cc2ccccc2)CC1,CHEMBL78646_active,GCR,Active
+CC1(C(=O)Nc2ccc([N+](=O)[O-])cc2O)CC2c3ccccc3C1c1ccccc12,CHEMBL514185_active,GCR,Active
+O=C1C=C2CCN(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)CC2(Cc2ccccc2)CC1,CHEMBL247601_active,GCR,Active
+CC12CCC(=O)C=C1CCCC2C(O)c1csc2ccccc12,CHEMBL426262_active,GCR,Active
+CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccccn3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1,CHEMBL429618_active,GCR,Active
+CC(C)=C/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL65690_active,GCR,Active
+COc1ccccc1-c1ccc2c(c1)C(C(C)OCCc1ccc(Cl)cc1)=CC(C)(C)N2,CHEMBL430004_active,GCR,Active
+CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ncccc1C)Oc1ccc(F)cc1-3,CHEMBL132363_active,GCR,Active
+CCC1(c2ccco2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21,CHEMBL501080_active,GCR,Active
+C[C@@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1cccc(F)c1)Oc1ccccc1-3,CHEMBL36564_active,GCR,Active
+COc1cccc(-c2ccccc2CNC(=O)c2cnc3c(c(C)nn3C)c2Cl)c1,CHEMBL1089743_active,GCR,Active
+COc1cccc2c1-c1ccc3c(c1C(CC=C1CCCC1)O2)C(C)=CC(C)(C)N3,CHEMBL49694_active,GCR,Active
+COc1cccc2c1-c1ccc3c(c1C(CC1=CCCCC1)O2)C(C)=CC(C)(C)N3,CHEMBL49632_active,GCR,Active
+C/C=C1/C(=O)CC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C,CHEMBL197846_active,GCR,Active
+Cn1c(=O)[nH]c(N2CCC(C(=O)c3ccccc3)CC2)c(Cc2ccccc2)c1=O,CHEMBL230988_active,GCR,Active
+COc1cccc2c1-c1ccc3c(c1C(C1C=CCCCCC1)O2)C(C)=CC(C)(C)N3,CHEMBL48308_active,GCR,Active
+CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccncc1C)Oc1ccc(F)cc1-3,CHEMBL130141_active,GCR,Active
+CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccncc3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1,CHEMBL232828_active,GCR,Active
+CCc1nn(C)c2ncc(C(=O)NCC3Cc4ccccc4C3)c(Cl)c12,CHEMBL1089350_active,GCR,Active
+Cc1noc(C)c1-c1ccc(CNC(=O)c2cnc3c(c(C)nn3Cc3ccccn3)c2Cl)cc1,CHEMBL1091054_active,GCR,Active
+COc1ccccc1-c1ccc2c(c1)C(C(C)OCCCc1ccccc1)=CC(C)(C)N2,CHEMBL228932_active,GCR,Active
+CCCC1=C(C(=O)OCC)[C@H](c2ccnc3ccccc23)C(C#N)=C(C)N1,CHEMBL1094797_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc2ccccc2c1)C(F)(F)F,CHEMBL238044_active,GCR,Active
+COc1cccc2c1-c1ccc(NC(=O)c3ccccc3)cc1C(c1ccccc1)O2,CHEMBL302147_active,GCR,Active
+Cc1noc(C)c1-c1ccc(CNC(=O)c2cnc3c(cnn3Cc3ccccc3)c2Cl)cc1,CHEMBL1091439_active,GCR,Active
+Cc1noc(C)c1-c1ccc(CNC(=O)c2cnc3c(c(C)nn3-c3ccccc3)c2Cl)cc1,CHEMBL1091440_active,GCR,Active
+C=C1CCCCC1C1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,CHEMBL295475_active,GCR,Active
+CCC1c2cc3c(C(F)(F)F)cc(=O)oc3cc2NCC1C,CHEMBL268568_active,GCR,Active
+CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3cccnc3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1,CHEMBL232434_active,GCR,Active
+COc1ccccc1-c1ccc2c(c1)C(CSC1CCCCC1)=CC(C)(C)N2,CHEMBL381387_active,GCR,Active
+COc1ccccc1-c1ccc2c(c1)C(C(C)OCCC1CCCCC1)=CC(C)(C)N2,CHEMBL395051_active,GCR,Active
+COc1cccc2c1-c1ccc(NCc3ccccc3)cc1C(c1ccccc1)O2,CHEMBL305393_active,GCR,Active
+CS(=O)(=O)Nc1cccc(N(Cc2ccccc2)Cc2ccccc2)c1-c1ccccc1,CHEMBL71405_active,GCR,Active
+COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccnc1)O2,CHEMBL291610_active,GCR,Active
+Cc1cc(-c2ccc3cc[nH]c3c2)c(Cl)c2c1NC(C)(C)CC2C,CHEMBL402362_active,GCR,Active
+CC(C)(CC(O)(C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1)c1ccccc1,CHEMBL372181_active,GCR,Active
+Cn1c(=O)[nH]c(N2CCN(c3ccccc3)CC2)c(Cc2ccccc2)c1=O,CHEMBL438503_active,GCR,Active
+Cc1noc(C)c1-c1ccc(CNC(=O)c2cnc3c(cnn3C3CCCC3)c2Cl)cc1,CHEMBL1093055_active,GCR,Active
+CCOc1ccc(CC2Oc3cccc(OC)c3-c3ccc(NS(C)(=O)=O)cc32)cc1,CHEMBL292970_active,GCR,Active
+COc1ccccc1-c1ccc2c(c1)C(CSC1CCCC1)=CC(C)(C)N2,CHEMBL205978_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(Cn1cc(C)nc1C)C(F)(F)F,CHEMBL220023_active,GCR,Active
+CS(=O)(=O)Nc1ccc2c(c1)C(c1ccccc1)Oc1cccc(-c3cccs3)c1-2,CHEMBL303094_active,GCR,Active
+CC1C(=O)C(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1ccccc1-3,CHEMBL32603_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(Cn1cnc(=O)c2ccccc21)C(F)(F)F,CHEMBL219068_active,GCR,Active
+CCCC1=C(C(=O)OC)C(c2ccc(F)cc2Cl)C(C#N)=C(C)N1,CHEMBL1215549_active,GCR,Active
+CC(C)(CC(O)(Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1,CHEMBL196929_active,GCR,Active
+CC(C)(CC(O)(Cc1ccccn1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1,CHEMBL366182_active,GCR,Active
+CC1=CC(C)(C)Nc2ccc(-c3sc(C#N)cc3C)cc21,CHEMBL131855_active,GCR,Active
+COc1ccccc1-c1ccc2c(c1)C(CSc1ccc(Cl)cc1)=CC(C)(C)N2,CHEMBL205414_active,GCR,Active
+CC1(C)Nc2ccc(-c3csc(C#N)c3)cc2C(C)(C)C1=O,CHEMBL131681_active,GCR,Active
+COc1cc([C@@H]2[C@@H](C)[C@H](C)[C@H]2c2ccc(O)c(OC)c2)ccc1O,CHEMBL228274_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(CN1CCCc2ccccc21)C(F)(F)F,CHEMBL218976_active,GCR,Active
+COc1ccccc1-c1ccc2c(c1)C(C(C)OC/C=C/c1ccccc1)=CC(C)(C)N2,CHEMBL394344_active,GCR,Active

Sanitized/Actives/actives_table_GLCM_sanitized.csv

@@ -0,0 +1,55 @@
+SMILES,Molecule Name,Target Name,Type
+CCN(CC)c1ccc2cc(C(=O)NC[C@H]3N[C@H](CO)[C@H](O)C3O)c(=O)oc2c1,CHEMBL10131_active,GLCM,Active
+CN(C)c1cccc2c(S(=O)(=O)NCCCCCC(=O)NC[C@H]3N[C@H](CO)[C@H](O)C3O)cccc12,CHEMBL27760_active,GLCM,Active
+CCCCCCCCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O,CHEMBL1091214_active,GLCM,Active
+CN(C)c1cccc2c(S(=O)(=O)NC[C@H]3N[C@H](CO)[C@H](O)C3O)cccc12,CHEMBL280973_active,GLCM,Active
+CCCCCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O,CHEMBL1090540_active,GLCM,Active
+Cc1cc(N2CCOCC2)nc2ccc(NC(=O)C3CCCCC3)cc12,CHEMBL403714_active,GLCM,Active
+NC[C@H]1N[C@H](CO)[C@H](O)C1O,CHEMBL9745_active,GLCM,Active
+CCCCCCCCCCCCn1cc(CNC2[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)nn1,CHEMBL1084109_active,GLCM,Active
+CCCCCCCCNC1C=C(CO)C(O)C(O)C1O,CHEMBL422734_active,GLCM,Active
+CCc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)s1,CHEMBL406121_active,GLCM,Active
+CCCC1CCC(C(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)CC1,CHEMBL259854_active,GLCM,Active
+Cc1cc(N2CCOCC2)nc2ccc(NC(=O)C3CCC(C)CC3)cc12,CHEMBL259853_active,GLCM,Active
+CC1CC(NCCc2ccccc2)C(O)C(O)C1O,CHEMBL316609_active,GLCM,Active
+CCCCCCCCCCNC1C=C(CO)C(O)C(O)C1O,CHEMBL176679_active,GLCM,Active
+CCCCCCCCCCCCCCn1cc(CNC2[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)nn1,CHEMBL1086532_active,GLCM,Active
+CCCCCCCCCCn1cc(CNC2[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)nn1,CHEMBL1082596_active,GLCM,Active
+O=S(=O)(NC[C@H]1N[C@H](CO)[C@H](O)C1O)c1cccc2ccccc12,CHEMBL10478_active,GLCM,Active
+CCCCCCCCCCCC(=O)NC[C@H]1N[C@H](CO)[C@H](O)C1O,CHEMBL10219_active,GLCM,Active
+Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cc(C)on3)cc2)cc1,CHEMBL260582_active,GLCM,Active
+CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,CHEMBL408500_active,GLCM,Active
+OCC1CNCC(O)C1O,CHEMBL345129_active,GLCM,Active
+Cc1cc(N2CCC(C)CC2)nc2ccc(NC(=O)C3CCC(C)CC3)cc12,CHEMBL406704_active,GLCM,Active
+CCCCCCCCCCCCCCNC1C=C(CO)C(O)C(O)C1O,CHEMBL170431_active,GLCM,Active
+Cc1cc(N2CCOCC2)nc2ccc(NC(=O)C3CC3)cc12,CHEMBL260291_active,GLCM,Active
+O=C(CCc1ccccc1)NC[C@@H]1N[C@H](CO)[C@H](O)C1O,CHEMBL274669_active,GLCM,Active
+Cc1cc(N2CCCCC2)nc2ccc(NC(=O)C3CCC(C)CC3)cc12,CHEMBL260290_active,GLCM,Active
+OC[C@H]1N[C@H](CO)[C@H](O)C1O,CHEMBL10437_active,GLCM,Active
+OC1C(O)C2N=C(Nc3ccccc3)OC2C1O,CHEMBL86865_active,GLCM,Active
+CCCCCCCCCn1cc(CNC2[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)nn1,CHEMBL1085393_active,GLCM,Active
+CCCCCCCCCCNC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O,CHEMBL1083795_active,GLCM,Active
+CCCCCCCCCCCCCCCCCCNC1C=C(CO)C(O)C(O)C1O,CHEMBL426933_active,GLCM,Active
+CCCCCCNC1C=C(CO)C(O)C(O)C1O,CHEMBL354193_active,GLCM,Active
+CCCCCCCCCC(=O)N[C@@H](CNC1C=C(CO)C(O)C(O)C1O)[C@@H](O)c1ccccc1,CHEMBL59041_active,GLCM,Active
+COc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1,CHEMBL429079_active,GLCM,Active
+CC(C)(C)Oc1ccccc1Nc1nc(NCCO)nc(N2CCCC2)n1,CHEMBL236925_active,GLCM,Active
+C#CCOc1ccc(C(=O)c2ccc(C(=O)NCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)cc1,CHEMBL590070_active,GLCM,Active
+OCCNc1nc(Nc2cc(-c3ccccc3)ccc2O)nc(N2CCCC2)n1,CHEMBL427852_active,GLCM,Active
+CCCCCCCCCCNC1CC(C)C(O)C(O)C1O,CHEMBL117074_active,GLCM,Active
+CN(C)c1cccc2c(S(=O)(=O)NCCO)cccc12,CHEMBL27943_active,GLCM,Active
+CCCCCCCCCC(=O)N[C@@H](CNC1C=C(CO)C(O)C(O)C1O)[C@H](O)c1ccccc1,CHEMBL57497_active,GLCM,Active
+CCN(CC)c1cc(C)c2cc(NC(=O)C3CCC(C)CC3)ccc2n1,CHEMBL258515_active,GLCM,Active
+O=C(NC[C@H]1N[C@H](CO)[C@H](O)C1O)c1cccc2ccccc12,CHEMBL407994_active,GLCM,Active
+O=C(Nc1cccs1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1,CHEMBL264147_active,GLCM,Active
+CCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O,CHEMBL1089185_active,GLCM,Active
+CCCCCCCCCC(=O)N[C@H](CNC1C=C(CO)C(O)C(O)C1O)[C@@H](O)c1ccccc1,CHEMBL57496_active,GLCM,Active
+CCCCCCCCCC(=O)N[C@H](CNC1C=C(CO)C(O)C(O)C1O)[C@H](O)c1ccccc1,CHEMBL60801_active,GLCM,Active
+CCCCCCNC1CC(C)C(O)C(O)C1O,CHEMBL115510_active,GLCM,Active
+OCCNc1nc(Nc2cc(Cl)ccc2O)nc(N2CCCC2)n1,CHEMBL237350_active,GLCM,Active
+NC1C2CCC1(O)C(O)C(O)C2,CHEMBL325028_active,GLCM,Active
+CCOc1ccccc1Nc1nc(NCCO)nc(N2CCCC2)n1,CHEMBL441134_active,GLCM,Active
+OC1CCN2C[C@H](O)[C@@H](O)[C@H](O)C12,CHEMBL421040_active,GLCM,Active
+CCOc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1,CHEMBL237560_active,GLCM,Active
+O[C@@H]1[C@@H](O)[C@H](O)C[C@H]2O[C@@H]12,CHEMBL35833_active,GLCM,Active
+Cc1cc(N2CCN(c3ncccn3)CC2)nc2ccc(NC(=O)C3CCC(C)CC3)cc12,CHEMBL259330_active,GLCM,Active

Sanitized/Actives/actives_table_HIVPR_sanitized.csv

@@ -0,0 +1,537 @@
+SMILES,Molecule Name,Target Name,Type
+CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1,CHEMBL477992_active,HIVPR,Active
+CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2CCO[C@@H]2C1)S(=O)(=O)c1ccc(CO)cc1,CHEMBL377329_active,HIVPR,Active
+COc1cc(CN2C(=O)N(Cc3ccc(O)c(OC)c3)N(Cc3ccccc3)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1O,CHEMBL443030_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2COC3OCCC32)OC2CCCC2)cc1,CHEMBL264818_active,HIVPR,Active
+Nc1cccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)OC2CCCCC2)c1,CHEMBL362510_active,HIVPR,Active
+Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1,CHEMBL359756_active,HIVPR,Active
+CCC(c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2,CHEMBL16316_active,HIVPR,Active
+O=C(c1ccccc1)N1C[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc(O)cc2)C(=O)N1Cc1ccc(O)cc1,CHEMBL182611_active,HIVPR,Active
+Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C,CHEMBL1159655_active,HIVPR,Active
+O=C1N(Cc2cccc(/C=N\O)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(/C=N/O)c1,CHEMBL305125_active,HIVPR,Active
+O=C(Nc1ncc[nH]1)c1cccc(CN2C(=O)N(CC3CC3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1,CHEMBL412862_active,HIVPR,Active
+O=C1N(Cc2ccc3[nH]ncc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1,CHEMBL78671_active,HIVPR,Active
+CCC(c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCC2,CHEMBL132739_active,HIVPR,Active
+Nc1cc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)ccc1F,CHEMBL420944_active,HIVPR,Active
+O=C1N(Cc2ccc3c[nH]nc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2c[nH]nc2c1,CHEMBL320005_active,HIVPR,Active
+N=C(NO)c1cccc(N2C(=O)N(c3cccc(/C(N)=C\O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1,CHEMBL178951_active,HIVPR,Active
+O=C1N(Cc2ccc3[nH]ncc3c2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1,CHEMBL288254_active,HIVPR,Active
+N/C(=N\O)c1cccc(CN2C(=O)N(Cc3cccc(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1,CHEMBL416783_active,HIVPR,Active
+CCCCN1C(=O)N(Cc2ccc3[nH]nc(N)c3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1,CHEMBL413332_active,HIVPR,Active
+O=C1N(Cc2ccc(O)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(-c2cc[nH]n2)c1,CHEMBL61173_active,HIVPR,Active
+CCCCN1C(=O)N(Cc2cccc(C(=O)Nc3ncc[nH]3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1,CHEMBL57707_active,HIVPR,Active
+O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O)OC1CCOC1,CHEMBL53254_active,HIVPR,Active
+COC1=C(Sc2cc(C)c(O)cc2C(C)(C)C)C(=O)OC(CCc2ccc(O)cc2)(C(C)C)C1,CHEMBL169119_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(C)(=O)=O,CHEMBL166757_active,HIVPR,Active
+O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)O[C@@H]1CCCOC1,CHEMBL319792_active,HIVPR,Active
+Nc1[nH]nc2ccc(CN3C(=O)N(Cc4ccccc4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12,CHEMBL346818_active,HIVPR,Active
+CCC(C1=C(O)OC2CCCCC2C1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1,CHEMBL132577_active,HIVPR,Active
+CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccccc1)C(=O)NC1c2ccccc2C[C@@H]1O,CHEMBL1161736_active,HIVPR,Active
+O=C1N[C@H](Cc2ccccc2)C(=O)[C@H]1Cc1ccccc1,CHEMBL279869_active,HIVPR,Active
+CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(O)CO,CHEMBL100310_active,HIVPR,Active
+O=C1N(CCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(CO)c1,CHEMBL29011_active,HIVPR,Active
+O=C(Nc1nccs1)c1cccc(CN2C(=O)N(CC3CC3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1,CHEMBL301213_active,HIVPR,Active
+O=C1N(Cc2ccc3c[nH]nc3c2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2c[nH]nc2c1,CHEMBL416612_active,HIVPR,Active
+COc1cc(CN2C(=O)N(CC3CC3)N(Cc3ccccc3)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1O,CHEMBL366386_active,HIVPR,Active
+CCC(c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCC2,CHEMBL129900_active,HIVPR,Active
+O=c1cc(-c2ccccc2)oc(O)c1C(CC1CC1)SC1CCCC1,CHEMBL170316_active,HIVPR,Active
+CCC(c1cccc(NS(=O)(=O)c2ccc(C#N)cn2)c1)c1c(O)c2c(oc1=O)CCC2,CHEMBL415722_active,HIVPR,Active
+Nc1cccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1,CHEMBL290362_active,HIVPR,Active
+CC(C)CC(c1cccc(NS(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2c(oc1=O)CCCCCC2,CHEMBL417449_active,HIVPR,Active
+COC(=O)/C=C/c1ccc(O[C@@H](C(=O)NC(=O)[C@@H](C)C(C)C)[C@H](O)[C@@H](O)[C@@H](O)C(=O)NC(=O)[C@@H](C)C(C)C)cc1,CHEMBL1161737_active,HIVPR,Active
+O=C1N(Cc2ccc3[nH]nnc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]nnc2c1,CHEMBL99174_active,HIVPR,Active
+CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2sc3ccccc3c2C(C)(C)C)=C(O)O1,CHEMBL61756_active,HIVPR,Active
+Nc1cccc(CN2C(=O)N(Cc3ccc4[nH]nc(N)c4c3)[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)c1,CHEMBL446395_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2[C@@H](O)[C@H]1O,CHEMBL279283_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccccc3)C(=O)O2)cc1,CHEMBL384436_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3ccsc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO,CHEMBL306073_active,HIVPR,Active
+O=C1N(Cc2cccc(CO)c2)[C@H](CCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(CO)c1,CHEMBL277389_active,HIVPR,Active
+CCC(C1=C(O)OC2CCCC2C1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1,CHEMBL130283_active,HIVPR,Active
+Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N(Cc1ccccc1)NC(=O)c1cccc(O)c1C,CHEMBL368169_active,HIVPR,Active
+O=C1N(Cc2cccnc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(-c2cc[nH]n2)c1,CHEMBL60370_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C/C=C/c1ccc(O)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,CHEMBL295530_active,HIVPR,Active
+CCC(C1=C(O)OC2CCCCCCC2C1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1,CHEMBL133804_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O,CHEMBL111143_active,HIVPR,Active
+CCC(C1=C(O)OC2CCCCCC2C1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1,CHEMBL335737_active,HIVPR,Active
+CCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C,CHEMBL299198_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2CCOC2)OC2CCCC2)cc1,CHEMBL371589_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CCCc1ccccc1)C(=O)N[C@H]1c2ccccc2[C@@H](O)[C@H]1O,CHEMBL322984_active,HIVPR,Active
+O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3cnccn3)c1)C1CC1)CCCCCC2,CHEMBL16368_active,HIVPR,Active
+Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,CHEMBL603764_active,HIVPR,Active
+N/C(=N\O)c1cccc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)c1,CHEMBL286159_active,HIVPR,Active
+O=C(O)CCCCCN1C(=O)N(CCCCCC(=O)O)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1,CHEMBL29089_active,HIVPR,Active
+O=C1N(CCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1,CHEMBL409292_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3cncs3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO,CHEMBL77497_active,HIVPR,Active
+CCC(c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCCCCC2,CHEMBL335653_active,HIVPR,Active
+O=C1N(C/C=C/c2cn[nH]c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1C/C=C/c1cn[nH]c1,CHEMBL354831_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CSc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,CHEMBL108918_active,HIVPR,Active
+CC(C)[C@H]1SCC[C@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C,CHEMBL95546_active,HIVPR,Active
+O=C1N[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(-c2cc[nH]n2)c1,CHEMBL292043_active,HIVPR,Active
+O=C1N(CC2CC2)[C@H](Cc2ccc3c(c2)OCCO3)[C@H](O)[C@@H](O)[C@@H](Cc2ccc3c(c2)OCCO3)N1CC1CC1,CHEMBL36125_active,HIVPR,Active
+C[C@@H]1OCC[C@@H]1OC(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C,CHEMBL99336_active,HIVPR,Active
+Nc1[nH]nc2ccc(CN3C(=O)N(Cc4ccccc4)[C@H](CCc4ccccc4)[C@@H](O)[C@H]3Cc3ccccc3)cc12,CHEMBL36581_active,HIVPR,Active
+O=C1N(Cc2ccc3ccccc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1C1CCCC1,CHEMBL87329_active,HIVPR,Active
+Nc1cccc(CN2C(=O)N(C3CCCC3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1,CHEMBL431684_active,HIVPR,Active
+Nc1cccc(N2C(=O)N(c3cccc(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1,CHEMBL334180_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3cc[nH]n3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO,CHEMBL305814_active,HIVPR,Active
+Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C,CHEMBL98710_active,HIVPR,Active
+CC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)C(F)(F)C(=O)NCc1ccccc1,CHEMBL313955_active,HIVPR,Active
+O=S1(=O)[C@H](Cc2ccccc2)[C@H](OCc2cncs2)[C@H](O)[C@@H](O)[C@@H](OCc2cncs2)[C@H]1Cc1ccccc1,CHEMBL326764_active,HIVPR,Active
+CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc(C2=C(O)C(=O)CCC2)cc1)C(=O)NC(=O)[C@@H](C)C(C)C,CHEMBL1161741_active,HIVPR,Active
+O=C1N(Cc2cccc(O)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1,CHEMBL412810_active,HIVPR,Active
+O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)OC1CCCC1,CHEMBL101560_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3ccoc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO,CHEMBL78261_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3cccs3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO,CHEMBL77431_active,HIVPR,Active
+Nc1[nH]nc2ccc(CN3C(=O)N[C@H](CCc4ccccc4)[C@@H](O)[C@H]3Cc3ccccc3)cc12,CHEMBL36437_active,HIVPR,Active
+CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)S(=O)(=O)c1ccccc1,CHEMBL288836_active,HIVPR,Active
+O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccc4ccccc4n3)c1)C1CC1)CCCCCC2,CHEMBL16536_active,HIVPR,Active
+O=C1N(C/C=C/c2cn[nH]c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1,CHEMBL167402_active,HIVPR,Active
+C=CC[C@H]1C[C@H](Cc2ccccc2)N(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)NC2c3ccccc3C[C@H]2O)C1=O,CHEMBL187057_active,HIVPR,Active
+Cc1csc(CCC2(C(C)C)CC(=O)C(Sc3cc(C)c(CO)cc3C(C)(C)C)=C(O)O2)n1,CHEMBL306963_active,HIVPR,Active
+N/C(=N\O)c1cccc(CN2C(=O)N(CC3CC3)[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)c1,CHEMBL287923_active,HIVPR,Active
+CCC(CC1CCOCC1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1,CHEMBL79116_active,HIVPR,Active
+O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)CN(Cc2ccoc2)N1Cc1ccc(CO)cc1,CHEMBL340958_active,HIVPR,Active
+Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C,CHEMBL98096_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)[C@@H](Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1,CHEMBL324144_active,HIVPR,Active
+CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1,CHEMBL209023_active,HIVPR,Active
+CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1,CHEMBL312178_active,HIVPR,Active
+CCCC1(CCC)CC(=O)C(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)=C(O)O1,CHEMBL324579_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,CHEMBL430692_active,HIVPR,Active
+CCC(CC)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1,CHEMBL310123_active,HIVPR,Active
+CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc(-c2nccs2)cc1)C(=O)NC(=O)[C@@H](C)C(C)C,CHEMBL1161738_active,HIVPR,Active
+O=C(NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCc1ccccc1)OCc1ccccc1,CHEMBL86925_active,HIVPR,Active
+O=S1(=O)[C@H](Cc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](OCc2ccccc2)[C@H]1Cc1ccccc1,CHEMBL323814_active,HIVPR,Active
+O=C(NC1c2ccccc2C[C@@H]1O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccccc1)C(=O)NC1c2ccccc2C[C@@H]1O,CHEMBL1161742_active,HIVPR,Active
+CC(C)CCN(C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)S(=O)(=O)c1ccccc1,CHEMBL83186_active,HIVPR,Active
+CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc(-c2ccccn2)cc1)C(=O)NC(=O)[C@@H](C)C(C)C,CHEMBL1161743_active,HIVPR,Active
+Nc1[nH]nc2ccc(CN3C(=O)N(Cc4ccccc4)[C@H](Cc4ccccc4)[C@H](O)[C@H]3CCc3ccccc3)cc12,CHEMBL431321_active,HIVPR,Active
+O=c1cc(C(CC2CC2)CC2CC2)oc(O)c1C(c1cccc(NS(=O)(=O)c2ccccn2)c1)C1CC1,CHEMBL130184_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C2CCCCCCCCOc3c(O)cccc3C(=O)N2)cc1,CHEMBL195791_active,HIVPR,Active
+COc1ccc2c(O)c(C(c3cccc(NS(=O)(=O)c4cn(C)cn4)c3)C3CC3)c(=O)oc2c1,CHEMBL80972_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2CC[C@H]1O,CHEMBL325551_active,HIVPR,Active
+CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)=C(O)O1,CHEMBL117638_active,HIVPR,Active
+Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CN(Cc2ccccc2)c2ccccc2)C(=O)O)cc1,CHEMBL132606_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3c[nH]c4ccccc34)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO,CHEMBL308615_active,HIVPR,Active
+N#CN=C1N(Cc2cccc(O)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(O)c1,CHEMBL287112_active,HIVPR,Active
+Cn1ccnc1S(=O)(=O)Nc1cccc(C(c2c(O)cc(C(CC3CC3)CC3CC3)oc2=O)C2CC2)c1,CHEMBL128629_active,HIVPR,Active
+Cn1cnc(S(=O)(=O)Nc2cccc(C(c3c(O)cc(C(CC4CC4)CC4CC4)oc3=O)C3CC3)c2)c1,CHEMBL78887_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3ccco3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO,CHEMBL311555_active,HIVPR,Active
+Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C,CHEMBL49744_active,HIVPR,Active
+CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc(CCc2ccccc2)cc1)C(=O)NC(=O)[C@@H](C)C(C)C,CHEMBL1161733_active,HIVPR,Active
+CCC(c1ccccc1)c1c(O)oc2ccccc2c1=O,CHEMBL16694_active,HIVPR,Active
+O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ncccn3)c1)C1CC1)CCCCCC2,CHEMBL16232_active,HIVPR,Active
+Cc1cc(O)c(C)c(C(=O)N[C@@H](Cc2ccc3ccccc3c2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c1,CHEMBL116867_active,HIVPR,Active
+Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C,CHEMBL113958_active,HIVPR,Active
+O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccccn3)c1)C1CC1)CCCCCC2,CHEMBL16636_active,HIVPR,Active
+CCCC1(CCC)CC(=O)C(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(C)(C)C)=C(O)O1,CHEMBL117719_active,HIVPR,Active
+COc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(OC)c3)N(CC3CC3)C(=O)N2CC2CC2)c1,CHEMBL68904_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)c1ccccc1,CHEMBL98355_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3cccnc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO,CHEMBL74508_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3csc(N)n3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO,CHEMBL78327_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3ccc4[nH]ccc4c3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO,CHEMBL306932_active,HIVPR,Active
+O=C1N(CCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1,CHEMBL28961_active,HIVPR,Active
+COc1c(C(O)c2ccccc2)c(=O)oc2ccccc12,CHEMBL78493_active,HIVPR,Active
+CC(C)C(NC(=O)C[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C,CHEMBL158033_active,HIVPR,Active
+CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O,CHEMBL281795_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C2CCCCCCCOc3c(O)cccc3C(=O)N2)cc1,CHEMBL191880_active,HIVPR,Active
+O=C1N(Cc2ccccc2)[C@H](Cc2ccc3c(c2)OCO3)[C@H](O)[C@@H](O)[C@@H](Cc2ccc3c(c2)OCO3)N1Cc1ccccc1,CHEMBL431702_active,HIVPR,Active
+CCC(C1=C(O)OC(CCc2ccccc2)(CCc2ccccc2)CC1=O)c1cccc(NS(=O)(=O)c2cn(C)cn2)c1,CHEMBL116965_active,HIVPR,Active
+Cn1ccnc1S(=O)(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1,CHEMBL132275_active,HIVPR,Active
+CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSc1ccc2ccccc2c1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C,CHEMBL352273_active,HIVPR,Active
+O=C1N[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1,CHEMBL37472_active,HIVPR,Active
+CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc(C2=CC=[S+]C2)cc1)C(=O)NC(=O)[C@@H](C)C(C)C,CHEMBL365756_active,HIVPR,Active
+COC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1,CHEMBL380028_active,HIVPR,Active
+COC(=O)N[C@H](Cc1cccc2ccccc12)C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1,CHEMBL210885_active,HIVPR,Active
+O=C1N(Cc2ccccc2)[C@H](Cc2ccc3c(c2)CCO3)[C@H](O)[C@@H](O)[C@@H](Cc2ccc3c(c2)CCO3)N1Cc1ccccc1,CHEMBL35642_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCS(=O)(=O)C2)cc1,CHEMBL161005_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3ccccn3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO,CHEMBL75118_active,HIVPR,Active
+O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)OC1CCOCC1,CHEMBL98885_active,HIVPR,Active
+O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccc(O)cc1Cl)OCc1ccccc1,CHEMBL90751_active,HIVPR,Active
+O=C1N(CC2CCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CCC1,CHEMBL287355_active,HIVPR,Active
+O=C1N(Cc2ccc3[nH]ccc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ccc2c1,CHEMBL99013_active,HIVPR,Active
+O=C1N(Cc2ccc(O)cc2)[C@H](Cc2ccccc2)[C@H](O)CN(S(=O)(=O)c2ccccc2)N1Cc1ccc(O)cc1,CHEMBL183451_active,HIVPR,Active
+Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C,CHEMBL282457_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)cc1Cl,CHEMBL93589_active,HIVPR,Active
+COC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)c1,CHEMBL16875_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3nc4ccccc4s3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO,CHEMBL308786_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3ccccc3)(c3ccc(OCCO)cc3)CC2=O)c(C(C)(C)C)cc1CO,CHEMBL333906_active,HIVPR,Active
+Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)[C@@H](N)Cc2ccccc2)C(=O)O)cc1,CHEMBL336367_active,HIVPR,Active
+O=C1N(Cc2ccc3ccccc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1,CHEMBL86959_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccccc1,CHEMBL168270_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3ccncc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO,CHEMBL306534_active,HIVPR,Active
+N#CN=C1N(CC2CCCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CCCC1,CHEMBL286791_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC2CCCC2)cc1,CHEMBL372059_active,HIVPR,Active
+O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3cscn3)c1)C1CC1)CCCCCC2,CHEMBL278687_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)O[C@H]1CCS(=O)(=O)C1,CHEMBL100048_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)C3(CCCCC3)OC[C@@H]2Cc2ccccc2)cc1,CHEMBL117437_active,HIVPR,Active
+CCC(C1=C(O)OC(CCC2CC2)(CCC2CC2)CC1=O)c1cccc(NS(=O)(=O)c2cn(C)cn2)c1,CHEMBL332043_active,HIVPR,Active
+Cc1ccc(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C(=O)NC(C)(C)C)c1,CHEMBL58043_active,HIVPR,Active
+CC(C)c1ccccc1SC1=C(O)OC(CCCCC(=O)O)(c2ccccc2)CC1=O,CHEMBL350861_active,HIVPR,Active
+N#Cc1ccc(S(=O)(=O)Cc2cccc(C(c3c(O)oc4c(c3=O)CCCCCC4)C3CC3)c2)cc1,CHEMBL131128_active,HIVPR,Active
+O=c1c2c(oc(O)c1C(c1cccc(CS(=O)(=O)c3ccccn3)c1)C1CC1)CCCCCC2,CHEMBL129802_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)Cn1ccnc1,CHEMBL169878_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]1CCCCC1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1,CHEMBL328447_active,HIVPR,Active
+O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)N=CC(C2c3ccccc3C[C@H]2O)=C1O)O[C@H]1CCOC1,CHEMBL293808_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C2CCCC/C=C\COc3c(O)cccc3C(=O)N2)cc1,CHEMBL426812_active,HIVPR,Active
+C=CCCCCC(NC(=O)c1cccc(O)c1OCCC=C)C(O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1,CHEMBL195666_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C2CCCCCCCCCOc3c(O)cccc3C(=O)N2)cc1,CHEMBL364086_active,HIVPR,Active
+C=CCC1OC[C@H](Cc2ccccc2)N(C[C@H](O)CN(CC2CCCC2)S(=O)(=O)c2ccc(OC)cc2)C1=O,CHEMBL182360_active,HIVPR,Active
+C=CCC1(N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)C(=O)Nc2ccccc21,CHEMBL383756_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1ccnc1,CHEMBL169256_active,HIVPR,Active
+N#CN=C1N(CC2CCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CCC1,CHEMBL36129_active,HIVPR,Active
+CCCC(c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1)c1c(O)c2c(oc1=O)CCCCCC2,CHEMBL274470_active,HIVPR,Active
+CCCC(c1cccc(NS(=O)(=O)c2cccnc2)c1)c1c(O)c2c(oc1=O)CCCCCC2,CHEMBL16238_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CO[C@@H]3OCCC[C@@H]32)cc1,CHEMBL422718_active,HIVPR,Active
+CCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C,CHEMBL300257_active,HIVPR,Active
+O=c1cc(C(CC2CC2)CC2CC2)oc(O)c1C(c1cccc(CS(=O)(=O)c2ccccn2)c1)C1CC1,CHEMBL127219_active,HIVPR,Active
+O=C1N(Cc2ccccc2)C[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1,CHEMBL36380_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCSC2)cc1,CHEMBL161644_active,HIVPR,Active
+Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1,CHEMBL265588_active,HIVPR,Active
+CCCCN1C(=NC#N)N(CCCC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1,CHEMBL285180_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC2CCCCC2)cc1,CHEMBL187387_active,HIVPR,Active
+CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC2CCCCC2C[C@H]1C(=O)NC(C)(C)C)C(C)C,CHEMBL72474_active,HIVPR,Active
+Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N(Cc1ccccc1)NC(=O)c1cccc(O)c1C,CHEMBL367679_active,HIVPR,Active
+CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cccc4cccnc34)c2)=C(O)O1,CHEMBL20846_active,HIVPR,Active
+Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccc2ccccc2c1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C,CHEMBL128696_active,HIVPR,Active
+CCCC1(CCc2ccccc2)OC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)=C(O)O1,CHEMBL315121_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)cc1,CHEMBL263540_active,HIVPR,Active
+NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1,CHEMBL283950_active,HIVPR,Active
+CC(C)CN(CC(O)C1CCCCCCCCOc2c(O)cccc2C(=O)N1)S(=O)(=O)c1ccc2c(c1)OCO2,CHEMBL192190_active,HIVPR,Active
+O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)/C=C/c3ccccc3)c1)C1CC1)CCCCCC2,CHEMBL278426_active,HIVPR,Active
+Cn1ccnc1S(=O)(=O)Cc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1,CHEMBL338756_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1,CHEMBL342947_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccccn1,CHEMBL169381_active,HIVPR,Active
+CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O,CHEMBL17788_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1,CHEMBL336684_active,HIVPR,Active
+Cn1ccnc1S(=O)(=O)Cc1cccc(C(c2c(O)cc(C(CC3CC3)CC3CC3)oc2=O)C2CC2)c1,CHEMBL340638_active,HIVPR,Active
+CCC(CC)ON(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(OC)cc1,CHEMBL365573_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3ccc(N)cc3)(C3CCCCC3)CC2=O)c(C(C)(C)C)cc1CO,CHEMBL121706_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)OCc1ccccc1,CHEMBL318217_active,HIVPR,Active
+CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccc(F)cc1)S(=O)(=O)c1ccc(N)cc1,CHEMBL367805_active,HIVPR,Active
+O=C1N(Cc2ccc3ncoc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ncoc2c1,CHEMBL330619_active,HIVPR,Active
+O=S(=O)(c1ccccc1)c1c(-c2ncc[nH]2)[nH]c2ccc(Cl)cc12,CHEMBL148371_active,HIVPR,Active
+CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cccc4cccnc34)c2)C2CC2)c(=O)o1,CHEMBL78822_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1cccnc1,CHEMBL353086_active,HIVPR,Active
+O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)C3CCCCC3)c1)C1CC1)CCCCCC2,CHEMBL16564_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1cccs1,CHEMBL351155_active,HIVPR,Active
+Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(Cc2ccccc2)Cc2ccncc2)C(=O)O)cc1,CHEMBL181972_active,HIVPR,Active
+O=C1N(CC2CC2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1,CHEMBL36725_active,HIVPR,Active
+C=CO,CHEMBL76101_active,HIVPR,Active
+Cc1ccc(S(=O)(=O)N(CC2CC2)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1,CHEMBL178490_active,HIVPR,Active
+CC(C)C[C@H](C[C@H](O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OCc1ccccc1)C(=O)NC(C(N)=O)C(C)C,CHEMBL188916_active,HIVPR,Active
+O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)CCc3ccccc3)c1)C1CC1)CCCCCC2,CHEMBL276318_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@H]1CCCN1C(=O)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1,CHEMBL27326_active,HIVPR,Active
+CCC(C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)OCCCNC1=O,CHEMBL46728_active,HIVPR,Active
+CCCS(=O)(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1,CHEMBL16427_active,HIVPR,Active
+O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccc4ccccc4c3)c1)C1CC1)CCCCCC2,CHEMBL280104_active,HIVPR,Active
+Cc1ccc(S(=O)(=O)Cc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1,CHEMBL131395_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C3CC3)CC2=O)c(C(C)(C)C)cc1N,CHEMBL35271_active,HIVPR,Active
+O=C1N(CC2CCCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CCCC1,CHEMBL287274_active,HIVPR,Active
+O=C1N(CC2CC2)[C@H](Cc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc3ccccc3c2)N1CC1CC1,CHEMBL303035_active,HIVPR,Active
+CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O,CHEMBL90313_active,HIVPR,Active
+O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccncc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccncc2)N1Cc1ccc(CO)cc1,CHEMBL262503_active,HIVPR,Active
+COc1ccc2c(O)c(C(c3cccc(NS(=O)(=O)c4cccc5cccnc45)c3)C3CC3)c(=O)oc2c1,CHEMBL80362_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)NC(CC(N)=O)C(=O)N1,CHEMBL84650_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCC3CCCO3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO,CHEMBL78217_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NC(=O)c1ccc(C#N)cc1,CHEMBL37597_active,HIVPR,Active
+O=C(O)CCCCC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1,CHEMBL125448_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NC(=O)c1ccncc1,CHEMBL38154_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NC(=O)c1cccnc1,CHEMBL432665_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)C1CCCCC1,CHEMBL99016_active,HIVPR,Active
+O=C1N(Cc2cccnc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1,CHEMBL314709_active,HIVPR,Active
+O=c1cc(C(CC2CC2)CC2CC2)oc(O)c1C(c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1)C1CC1,CHEMBL311570_active,HIVPR,Active
+CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1C[C@H]2CCC[C@H]2C1)S(=O)(=O)c1ccc(CO)cc1,CHEMBL377249_active,HIVPR,Active
+N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)oc(C(CC4CC4)CC4CC4)cc3=O)C3CC3)c2)cc1,CHEMBL80494_active,HIVPR,Active
+CC[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O,CHEMBL17600_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CC(=O)c1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,CHEMBL268512_active,HIVPR,Active
+O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3cccc4ccccc34)c1)C1CC1)CCCCCC2,CHEMBL417993_active,HIVPR,Active
+O=C(N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1,CHEMBL314753_active,HIVPR,Active
+O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)N=CC(C2CNC(=O)c3ccccc32)=C1O)O[C@H]1CCOC1,CHEMBL300812_active,HIVPR,Active
+CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C2CC2)c(=O)o1,CHEMBL76486_active,HIVPR,Active
+N#CN=C1N(CC2CCCCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CCCCC1,CHEMBL286456_active,HIVPR,Active
+Cc1cccc(C)c1OCC(=O)NN(Cc1ccccc1)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C,CHEMBL172012_active,HIVPR,Active
+COc1ccc2c(O)c(C(c3cccc(NS(=O)(=O)c4ccc(C#N)cc4)c3)C3CC3)c(=O)oc2c1,CHEMBL80556_active,HIVPR,Active
+CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)=C(O)O1,CHEMBL326566_active,HIVPR,Active
+Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O,CHEMBL129_active,HIVPR,Active
+CC(C)C[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,CHEMBL45953_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccc(O)cc2)N=CC(C2c3ccccc3C[C@H]2O)=C1O,CHEMBL430445_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C3CCCC3)CC2=O)c(C(C)(C)C)cc1N,CHEMBL37541_active,HIVPR,Active
+CCN1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)NC2c3ccccc3C[C@H]2O)[C@H](C(=O)NC(C)(C)C)C1,CHEMBL333610_active,HIVPR,Active
+CC1CCCCCCCCCCOC(=O)N(CC(O)C(Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)C1,CHEMBL292373_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NC(=O)c1ccccn1,CHEMBL38236_active,HIVPR,Active
+O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3cccs3)c1)C1CC1)CCCCCC2,CHEMBL16245_active,HIVPR,Active
+O=S(=O)(c1ccccc1)c1c(C2=NCCN2)[nH]c2ccc(Cl)cc12,CHEMBL264184_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1,CHEMBL99875_active,HIVPR,Active
+O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCCC1)S(=O)(=O)c1ccccc1)OCc1ccccc1,CHEMBL348282_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccccn1,CHEMBL354615_active,HIVPR,Active
+O=C1N(Cc2ccncc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1,CHEMBL315300_active,HIVPR,Active
+CC(C)(C)c1c(SC2=C(O)OC(CCc3ccccc3)(c3ccccc3)CC2=O)sc2ccccc12,CHEMBL59522_active,HIVPR,Active
+Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CNc2ccccc2)C(=O)O)cc1,CHEMBL132548_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O,CHEMBL113825_active,HIVPR,Active
+CC1(C)SC(C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)NC1C(=O)NC(CO)Cc1ccccc1,CHEMBL72751_active,HIVPR,Active
+CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1,CHEMBL166175_active,HIVPR,Active
+CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccn1)C(C)C)C(=O)NCc1ccccn1,CHEMBL433729_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(=O)[C@H]1Sc1ccccc1,CHEMBL302464_active,HIVPR,Active
+O=S(=O)(c1ccccc1)c1c(-c2nc3c([nH]2)CCCC3)[nH]c2ccc(Cl)cc12,CHEMBL147790_active,HIVPR,Active
+Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C,CHEMBL12900_active,HIVPR,Active
+O=C1N(Cc2ccccc2)[C@H](Cc2ccoc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccoc2)N1Cc1ccccc1,CHEMBL66007_active,HIVPR,Active
+COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C,CHEMBL323203_active,HIVPR,Active
+O=C1N(Cc2ccc3[nH]ncc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@H](O)[C@]23CC[C@H]([C@H](OCc4ccccc4)C2)N13,CHEMBL333101_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)C3(CC3)OC[C@@H]2Cc2ccccc2)cc1,CHEMBL217771_active,HIVPR,Active
+CC(C)(C)c1cc2c(cc1SC1=C(O)OC(CCc3ccccc3)(c3ccccc3)CC1=O)CCC2,CHEMBL292264_active,HIVPR,Active
+CCCC1CCCCCCc2c1oc(O)c(C(c1ccccc1)C1CC1)c2=O,CHEMBL343163_active,HIVPR,Active
+CC(C)[C@H]1SCC[C@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C,CHEMBL414648_active,HIVPR,Active
+COC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)C,CHEMBL197165_active,HIVPR,Active
+O=C1N(CC2CC2)[C@H](Cc2cccs2)[C@H](O)[C@@H](O)[C@@H](Cc2cccs2)N1CC1CC1,CHEMBL67813_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCS(=O)(=O)C1,CHEMBL355316_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1C=CC[C@H]1O,CHEMBL444057_active,HIVPR,Active
+O=C1N(Cc2cccnc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccnc1,CHEMBL315639_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccccc1,CHEMBL172622_active,HIVPR,Active
+Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,CHEMBL443_active,HIVPR,Active
+O=C(N[C@@H](CCCCNc1cccc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21,CHEMBL359544_active,HIVPR,Active
+CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1cccs1)S(=O)(=O)c1ccc(N)cc1,CHEMBL360336_active,HIVPR,Active
+CC1C/C=C/CCCCCCCCOC(=O)N(CC(O)C(Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)C1,CHEMBL60728_active,HIVPR,Active
+CC(C)(C)c1c(SC2=C(O)OC(CCc3ccccc3)(c3ccccc3)CC2=O)oc2ccccc12,CHEMBL293860_active,HIVPR,Active
+O=C1N(Cc2ccc3[nH]cnc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]cnc2c1,CHEMBL320219_active,HIVPR,Active
+OC1=C(C(c2ccccc2)C2CC2)COC2=C1CCCCCCC2,CHEMBL137832_active,HIVPR,Active
+Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)CN(c2ccccc2)c2ccccc2)cc1,CHEMBL135365_active,HIVPR,Active
+N/C(=N\O)c1cccc(CN2C(=O)N3C(Cc4ccccc4)[C@@H]3[C@@H](O)[C@H]2Cc2ccccc2)c1,CHEMBL39526_active,HIVPR,Active
+Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C,CHEMBL276431_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OCC2CCCCC2)cc1,CHEMBL363469_active,HIVPR,Active
+CC(C)(C)N(CC(O)C1Cc2ccc(cc2)OCCCC(=O)NC(CC(N)=O)C(=O)N1)C(=O)C1CCCCN1,CHEMBL443519_active,HIVPR,Active
+CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cccnc3)c2)C2CC2)c(=O)o1,CHEMBL78357_active,HIVPR,Active
+CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)NC(=O)NC(C)(C)C,CHEMBL45310_active,HIVPR,Active
+Cc1ccc(C(C)(C)C)c(SC2=C(O)OC(c3ccccc3)(c3ccccc3)CC2=O)c1,CHEMBL331724_active,HIVPR,Active
+Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C,CHEMBL99607_active,HIVPR,Active
+CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)OCCCNC1=O,CHEMBL430995_active,HIVPR,Active
+CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)S(C)(=O)=O,CHEMBL154952_active,HIVPR,Active
+O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)Cc3ccccc3)c1)C1CC1)CCCCCC2,CHEMBL16354_active,HIVPR,Active
+CCCN1CCN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCS(=O)(=O)[C@@H]2C(C)C)[C@H](C(=O)NC(C)(C)C)C1,CHEMBL91085_active,HIVPR,Active
+C[C@@H]1CC[C@@H](O)[C@H]1N1CC[C@@](Cc2ccccc2)(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O,CHEMBL146361_active,HIVPR,Active
+CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NCc2ccc(cc2)OCCOCCNC1=O,CHEMBL111906_active,HIVPR,Active
+Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)C(=O)Cc2ccccc2)C(=O)O)cc1,CHEMBL135603_active,HIVPR,Active
+NC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccccc1,CHEMBL286759_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1cccnc1,CHEMBL354499_active,HIVPR,Active
+O=C1CC(c2ccccc2)(c2ccccc2)OC(O)=C1Sc1ccccc1C1CCCC1,CHEMBL341237_active,HIVPR,Active
+Cc1cccc(-c2cc(O)c(Sc3ccccc3C(C)C)c(=O)o2)c1,CHEMBL275546_active,HIVPR,Active
+CC(C)(C)[C@@H](CC(=O)Nc1ccccc1)C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1,CHEMBL307001_active,HIVPR,Active
+Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1,CHEMBL427133_active,HIVPR,Active
+O=S1(=O)N(Cc2ccccc2)[C@H](CCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](CCc2ccccc2)N1Cc1ccccc1,CHEMBL170517_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)OC2COCOC2)cc1,CHEMBL122542_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)N(Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1,CHEMBL119490_active,HIVPR,Active
+CCCC1(CCc2ccccc2)OC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)=C(O)O1,CHEMBL89038_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1(O)CCCC1(C)C,CHEMBL50382_active,HIVPR,Active
+CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1,CHEMBL122768_active,HIVPR,Active
+O=c1c2c(oc(O)c1C(c1ccccc1)C1CC1)CCCCCC2,CHEMBL16584_active,HIVPR,Active
+CCCC1(CCC)CC(=O)C(C(c2ccccc2)C2CC2)=C(O)O1,CHEMBL143758_active,HIVPR,Active
+CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)(C)C,CHEMBL69134_active,HIVPR,Active
+CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(C)=O)C(C)C)C(=O)NCc1cccc[n+]1[O-],CHEMBL166052_active,HIVPR,Active
+CC(C)[C@@H](C(=O)N[C@H]1c2ccccc2CC1O)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1,CHEMBL172927_active,HIVPR,Active
+C=CC(C1=C(O)OC(CCC)(CCc2ccccc2)CC1=O)c1ccccc1,CHEMBL143385_active,HIVPR,Active
+C=CCS[C@@H](C(=O)NC1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](O)[C@@H](SCC=C)C(=O)N[C@H]1c2ccccc2C[C@H]1O,CHEMBL114258_active,HIVPR,Active
+CC(C)(CO)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)CO,CHEMBL357009_active,HIVPR,Active
+O=S(=O)(c1ccccc1)c1c(C2=NCCS2)[nH]c2ccc(Cl)cc12,CHEMBL144742_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)OCc2cccnc2)cc1,CHEMBL332611_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)C3(CCCCC3)NC[C@@H]2Cc2ccccc2)cc1,CHEMBL433187_active,HIVPR,Active
+CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NCc2ccc(cc2)OCCCCNC1=O,CHEMBL326070_active,HIVPR,Active
+CC(C)[C@@H]1NC(=O)CCCCOc2ccc(cc2)C[C@H]([C@H](O)CN2CCCC[C@H]2C(=O)NC(C)(C)C)NC1=O,CHEMBL87772_active,HIVPR,Active
+N=C(NO)c1cccc(CN2C(=O)N(Cc3cccc(/C(N)=N/O)c3)[C@H](CCc3ccccc3)[C@H]2CCc2ccccc2)c1,CHEMBL342772_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3cncnc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO,CHEMBL74275_active,HIVPR,Active
+Nc1nc(=O)n([C@@H]2C=C(F)C(CO)O2)cc1F,CHEMBL109896_active,HIVPR,Active
+Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)COc2ccccc2)C(=O)O)cc1,CHEMBL338734_active,HIVPR,Active
+Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CSc2ccccc2)C(=O)O)cc1,CHEMBL342439_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1,CHEMBL93082_active,HIVPR,Active
+CC(C)(C)c1oc2ccccc2c1SC1=C(O)OC(CCc2ccccc2)(c2ccccc2)CC1=O,CHEMBL292791_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1,CHEMBL309346_active,HIVPR,Active
+Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(Cc2ccccc2)C(C)C)C(=O)O)cc1,CHEMBL365612_active,HIVPR,Active
+O=c1cc(C(CC2CC2)CC2CC2)oc(O)c1C(c1cccc(CS(=O)(=O)c2ccc(F)cc2)c1)C1CC1,CHEMBL131821_active,HIVPR,Active
+CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C,CHEMBL423648_active,HIVPR,Active
+Nc1nc(-c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2ccccc2)cs1,CHEMBL558604_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)OCc2ccccc2)cc1,CHEMBL121146_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)Cc2ccccc2)cc1,CHEMBL119998_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@]3(CCCO3)CCO2)cc1,CHEMBL175243_active,HIVPR,Active
+CC(C)[C@@H]1NC(=O)CNC(=O)COc2ccc(cc2)C[C@@H](C(=O)C(F)(F)C(=O)NCc2ccccc2)NC1=O,CHEMBL331994_active,HIVPR,Active
+Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CS(=O)(=O)c2ccccc2)C(=O)O)cc1,CHEMBL132973_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCC(=O)[C@H]1Sc1ccccc1,CHEMBL294097_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@H]1CCCN1C(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1,CHEMBL24181_active,HIVPR,Active
+CC(=O)N[C@@H](CS(=O)(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C,CHEMBL275960_active,HIVPR,Active
+O=C(NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OCc1ccccc1,CHEMBL359477_active,HIVPR,Active
+C#CCN1C(=O)N(CC#C)[C@H](Cc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2[C@H]1Cc1ccccc1,CHEMBL424529_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)NCc2ccccc2)cc1,CHEMBL333312_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1Cc2ccccc21,CHEMBL279279_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Oc2ccccc2)cc1,CHEMBL187776_active,HIVPR,Active
+CCCC1(CCC)CC(=O)C(C(CC)c2ccccc2)=C(O)O1,CHEMBL143656_active,HIVPR,Active
+N#CN=C1N(CC2CC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1,CHEMBL36118_active,HIVPR,Active
+O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1C(=O)C2(CCOCC2)C[C@@H]1Cc1ccccc1,CHEMBL333821_active,HIVPR,Active
+O=C1N(Cc2ccc3ccccc3c2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1,CHEMBL289715_active,HIVPR,Active
+NC(=O)c1[nH]c2ccc(Cl)cc2c1[S+]([O-])c1ccccc1,CHEMBL23401_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(CC2CCCC2)N2C(=O)C3(CCOCC3)OC[C@@H]2Cc2ccccc2)cc1,CHEMBL383924_active,HIVPR,Active
+CCC(C1=C(O)OC(C23CC4CC(CC(C4)C2)C3)CC1=O)c1cccc(NS(=O)(=O)c2cn(C)cn2)c1,CHEMBL333924_active,HIVPR,Active
+CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1cccc2c1CCCN2,CHEMBL353119_active,HIVPR,Active
+O=c1c2c(oc(O)c1C(c1ccccc1)C1CC1)C(CC1CC1)CCCCCC2,CHEMBL335789_active,HIVPR,Active
+O=c1c2c(oc(O)c1C(c1ccccc1)C1CC1)C(CC1CC1)CCCCC2,CHEMBL138135_active,HIVPR,Active
+CC1(N(Cc2ccccc2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)C(=O)Nc2ccccc21,CHEMBL205758_active,HIVPR,Active
+CC(C)c1ccccc1SC1=C(O)OC(CCCCC(=O)NCc2ccccc2)(c2ccccc2)CC1=O,CHEMBL164570_active,HIVPR,Active
+Cc1ccc(S(=O)(=O)NCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1,CHEMBL179323_active,HIVPR,Active
+C=CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H]1c2ccccc2C[C@H]1O,CHEMBL321641_active,HIVPR,Active
+COc1ccc2c(O)c(C(c3cccc(NC(=O)CCNC(=O)OC(C)(C)C)c3)C3CC3)c(=O)oc2c1,CHEMBL80529_active,HIVPR,Active
+CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,CHEMBL178424_active,HIVPR,Active
+CC(C)(C)c1cc2c(cc1SC1=C(O)OC(CCc3ccccc3)(c3ccccc3)CC1=O)CCCC2,CHEMBL418680_active,HIVPR,Active
+O=C1N(Cc2ccccc2)[C@H](CC2CCCCC2)[C@H](O)[C@@H](O)[C@@H](CC2CCCCC2)N1Cc1ccccc1,CHEMBL69632_active,HIVPR,Active
+CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(F)cc1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C,CHEMBL320671_active,HIVPR,Active
+O=S(=O)(c1ccccc1)c1c(C2=N[C@H]3CCCC[C@@H]3N2)[nH]c2ccc(Cl)cc12,CHEMBL144409_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,CHEMBL97423_active,HIVPR,Active
+CCCCN1C(=O)N(Cc2cccc(C(=N)NO)c2)[C@H](Cc2ccccc2)[C@H](O)CN1S(=O)(=O)c1cccc(OC)c1,CHEMBL183095_active,HIVPR,Active
+O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)N1,CHEMBL283619_active,HIVPR,Active
+O=C1CC(CCc2ccccc2)(c2ccccc2)OC(O)=C1Sc1ccccc1C1CCCCC1,CHEMBL122320_active,HIVPR,Active
+O=C1N(Cc2cccc(O)c2)[C@H](Cc2ccccc2)C(O)[C@@H](Cc2ccccc2)N1Cc1cccc(O)c1,CHEMBL37118_active,HIVPR,Active
+CCCC1(CCc2ccccc2)CC(=O)C(C(CCc2ccccc2)c2ccccc2)=C(O)O1,CHEMBL143773_active,HIVPR,Active
+O=C(Cc1ccccc1)Nc1cccc(C(c2c(O)oc3c(c2=O)CCCCCC3)C2CC2)c1,CHEMBL139519_active,HIVPR,Active
+CC(C)OC(=O)c1ccccc1CSc1c(O)cc(-c2ccccc2)oc1=O,CHEMBL276097_active,HIVPR,Active
+CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1cccnc1)S(=O)(=O)c1ccc(N)cc1,CHEMBL367830_active,HIVPR,Active
+CC(C)[C@@H](CO)N1CC[C@@](Cc2ccccc2)(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O,CHEMBL148090_active,HIVPR,Active
+CCCC1(CCc2ccccc2)C=c2oc(=O)c(C(CC)c3ccccc3)c(O)c2=CC1,CHEMBL137138_active,HIVPR,Active
+CCc1cc(NCc2nc3c(Cl)ccc(Cl)c3o2)c(O)nc1C,CHEMBL268871_active,HIVPR,Active
+O=c1c2c(oc(O)c1C(c1cccc(S(=O)(=O)Nc3ccccc3)c1)C1CC1)CCCCCC2,CHEMBL16421_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)CCN([C@H]2c3ccccc3C[C@H]2O)C1=O,CHEMBL356174_active,HIVPR,Active
+O=C1N(CC2CCCCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CCCCC1,CHEMBL32828_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)OCc2cncs2)cc1,CHEMBL120843_active,HIVPR,Active
+CCC(Cc1ccccc1)c1cc(O)c(C(CC)c2ccccc2)c(=O)o1,CHEMBL22164_active,HIVPR,Active
+CCC(Cc1ccccc1)c1ccc2c(O)c(C(CC)c3ccccc3)c(=O)oc2c1,CHEMBL136147_active,HIVPR,Active
+CC(C)C[C@@H]1[C@H](O)[C@@H](O)[C@@H](CC(C)C)N(Cc2ccc(CO)cc2)C(=O)N1Cc1ccc(CO)cc1,CHEMBL69743_active,HIVPR,Active
+CC(C)c1ccccc1Sc1c(O)cc(-c2cccc(-c3ccccc3)c2)oc1=O,CHEMBL12421_active,HIVPR,Active
+CCCC1(CCC)CC(=O)C(C(c2ccccc2)C2CCCC2)=C(O)O1,CHEMBL143550_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)O[C@H]2CCOC2)cc1,CHEMBL122936_active,HIVPR,Active
+COC(=O)N[C@H](CCc1ccccc1)C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1,CHEMBL377222_active,HIVPR,Active
+CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)NC(C)(C)C,CHEMBL96348_active,HIVPR,Active
+CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1cccs1,CHEMBL180913_active,HIVPR,Active
+O=C(Nc1cccc(C(c2c(O)oc3c(c2=O)CCCCCC3)C2CC2)c1)c1ccccc1,CHEMBL140074_active,HIVPR,Active
+CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1,CHEMBL336038_active,HIVPR,Active
+CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NC(=O)Cc3cccnc3)c2)C2CC2)c(=O)o1,CHEMBL78518_active,HIVPR,Active
+O=C1N[C@H](Cc2ccccc2)[C@H](O)[C@@H](CCc2ccccc2)N1Cc1ccc2[nH]ncc2c1,CHEMBL37618_active,HIVPR,Active
+CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NC(=O)Cc3ccncc3)c2)C2CC2)c(=O)o1,CHEMBL119970_active,HIVPR,Active
+CCC(C)[C@@H]1NC(=O)[C@@H](NC[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)OCCCNC1=O,CHEMBL430577_active,HIVPR,Active
+CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSc1ccccc1)NS(C)(=O)=O,CHEMBL10777_active,HIVPR,Active
+CC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C,CHEMBL276704_active,HIVPR,Active
+COc1cc(Oc2ccccc2)ccc1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,CHEMBL292161_active,HIVPR,Active
+COC(=O)c1c(Br)c(OC)c2c(c1-c1c3c(c(OC)c(Br)c1C(=O)OC)OCO3)OCO2,CHEMBL103217_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C=CCOC1,CHEMBL99600_active,HIVPR,Active
+CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)N1CCc2ccccc2C1,CHEMBL312809_active,HIVPR,Active
+O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1C(=O)C2(CCCCC2)C[C@@H]1Cc1ccccc1,CHEMBL273393_active,HIVPR,Active
+O=C(OC1CCCC1)c1ccccc1CSc1c(O)oc(-c2ccccc2)cc1=O,CHEMBL14592_active,HIVPR,Active
+CC(C)[C@@H]1NC(=O)CCCCCOc2ccc(cc2)C[C@H]([C@H](O)CN2CCCC[C@H]2C(=O)NC(C)(C)C)NC1=O,CHEMBL309675_active,HIVPR,Active
+CCCC1(CCc2ccccc2)CC(=O)C(C(/C=C/c2ccccc2)c2ccccc2)=C(O)O1,CHEMBL143630_active,HIVPR,Active
+CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(N)=O,CHEMBL268605_active,HIVPR,Active
+CC(C)(C)OC(=O)[C@@H]1CCCN1C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)OCc1ccccc1,CHEMBL282054_active,HIVPR,Active
+CCN(C(=O)c1ccccc1CC(O)CCc1ccccc1C(=O)N(CCO)C1(CC)CCCC1)C(C)(C)c1ccccc1,CHEMBL274351_active,HIVPR,Active
+O=C1CC(CCc2ccccc2)(c2ccccc2)OC(O)=C1SCCc1ccccc1,CHEMBL340811_active,HIVPR,Active
+Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)CN(CCc2ccccc2)c2ccccc2)cc1,CHEMBL336063_active,HIVPR,Active
+C[C@@H]1OCC[C@@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C,CHEMBL18031_active,HIVPR,Active
+CC1C/C=C\CCCCCCCCCOC(=O)N1CC(O)C(Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21,CHEMBL61164_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1=CCCS(=O)(=O)C1,CHEMBL354884_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)NC(CC(N)=O)C(=O)N1,CHEMBL313110_active,HIVPR,Active
+O=c1c2c(oc(O)c1C(C1CC1)C1CC1)CCCCCCC2,CHEMBL344442_active,HIVPR,Active
+CC(C)CC(SC1CCCC1)c1c(O)cc(-c2ccccc2)oc1=O,CHEMBL170320_active,HIVPR,Active
+CCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCCC2,CHEMBL132747_active,HIVPR,Active
+CCCC1(CCc2ccccc2)CC(=O)C(C(c2ccccc2)C2CCCC2)=C(O)O1,CHEMBL143663_active,HIVPR,Active
+O=C1CC(CCc2ccccc2)(c2ccccc2)OC(O)=C1SCc1ccccc1,CHEMBL421622_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(N)=O,CHEMBL262764_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1,CHEMBL405657_active,HIVPR,Active
+[O-][S+](Cc1[nH]c2ccccc2c1Sc1ccccc1)c1ccccc1,CHEMBL280551_active,HIVPR,Active
+CCS(=O)(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCC3)C2CC2)c1,CHEMBL273577_active,HIVPR,Active
+Cc1ccc(CC(O)CCc2ccccc2C(=O)N(CCO)C(C)(C)C)c(C(=O)N(CCO)C(C)(C)c2ccccc2)c1,CHEMBL328436_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O,CHEMBL95467_active,HIVPR,Active
+CC(C)(C)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccccc1C(=O)N(CCO)[C@]12CCCC[C@H]1CCC2,CHEMBL607266_active,HIVPR,Active
+CCCC1(CCc2ccccc2)CC(=O)C(C(c2ccccc2)C2CC2)=C(O)O1,CHEMBL142282_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)OCC2COCO2)cc1,CHEMBL332564_active,HIVPR,Active
+COc1ccc(CN[C@@H](C(=O)NC2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1,CHEMBL305304_active,HIVPR,Active
+CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NCc2cccc(c2)OCCOCCNC1=O,CHEMBL322597_active,HIVPR,Active
+CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)N1CCOCC1,CHEMBL83002_active,HIVPR,Active
+S=C(NCCOc1nc2cc(Cl)ccc2n2cccc12)Nc1ccc(Br)cn1,CHEMBL105976_active,HIVPR,Active
+CCC(C)C(NC(=O)C(NCC(O)C(CC1CCCCC1)N(C(C)=O)C(C)(C)C)C(C)C)C(=O)NCc1ccccn1,CHEMBL23309_active,HIVPR,Active
+Cc1cc(SC2=C(O)OC(CCc3c[nH]cn3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO,CHEMBL305845_active,HIVPR,Active
+CC(C)c1ccccc1SC1=C(O)OC(CCCCC(=O)NCCc2ccccc2)(c2ccccc2)CC1=O,CHEMBL159658_active,HIVPR,Active
+CCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2,CHEMBL275899_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCSC1,CHEMBL170195_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O,CHEMBL327025_active,HIVPR,Active
+O=C(NC(Cc1ccccc1)C(O)CN1CCCCCCCCCCCOC1=O)O[C@H]1CO[C@H]2OCC[C@H]21,CHEMBL300794_active,HIVPR,Active
+CC(C)c1ccccc1SC1=C(O)OC(CCCC(=O)NCc2ccccc2)(c2ccccc2)CC1=O,CHEMBL159602_active,HIVPR,Active
+CC(C)C(=O)c1c[nH]c([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1,CHEMBL108016_active,HIVPR,Active
+O=c1cc(-c2ccccc2)oc(O)c1C(CC1CC1)SCc1ccccc1,CHEMBL170804_active,HIVPR,Active
+CC(C)(C)OC(=O)NCCC(=O)Nc1cccc(C(c2c(O)oc3ccccc3c2=O)C2CC2)c1,CHEMBL121000_active,HIVPR,Active
+CC(C)C[C@@H]1[C@H](O)[C@@H](O)[C@@H](CC(C)C)N(CC2CC2)C(=O)N1CC1CC1,CHEMBL433293_active,HIVPR,Active
+O=C(NC(Cc1ccccc1)C(O)CN1CCCCCCCCC/C=C/CCOC1=O)O[C@H]1CO[C@H]2OCC[C@H]21,CHEMBL59732_active,HIVPR,Active
+O=C1CC(CC2CCCC2)(c2ccccc2)OC(O)=C1SCc1ccccc1,CHEMBL123428_active,HIVPR,Active
+Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CC2c3ccccc3-c3ccccc32)C(=O)O)cc1,CHEMBL369790_active,HIVPR,Active
+O=C1N(Cc2ccncc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccncc1,CHEMBL315177_active,HIVPR,Active
+CC(C)c1ccccc1SC1=C(O)OC(CCCCC(=O)Nc2ccccc2)(c2ccccc2)CC1=O,CHEMBL423628_active,HIVPR,Active
+CCCC1(c2ccccc2)CC(=O)C(C(CC)c2ccccc2)=C(O)O1,CHEMBL140468_active,HIVPR,Active
+CC(C)CCC1(c2ccccc2)CC(=O)C(SCc2ccccc2)=C(O)O1,CHEMBL124841_active,HIVPR,Active
+CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)CCc1ccccc1,CHEMBL415082_active,HIVPR,Active
+CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)OCCCNC1=O,CHEMBL71143_active,HIVPR,Active
+O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC(=O)C1Sc1ccccc1)c1cccnc1,CHEMBL294635_active,HIVPR,Active
+O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,CHEMBL54_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1(CO)CCC1,CHEMBL435594_active,HIVPR,Active
+Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,CHEMBL57_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1,CHEMBL74629_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)OC2CCSC2)cc1,CHEMBL124161_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1CS(=O)(=O)C1,CHEMBL17571_active,HIVPR,Active
+Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OC2c3ccccc3-c3ccccc32)C(=O)O)cc1,CHEMBL180987_active,HIVPR,Active
+CCC(c1cccc(NC(=O)CCNC2C=Cc3ccccc32)c1)c1c(O)oc2ccccc2c1=O,CHEMBL310551_active,HIVPR,Active
+CCC(c1cccc(NC(=O)CCn2ccc3ccccc32)c1)c1c(O)oc2ccccc2c1=O,CHEMBL420883_active,HIVPR,Active
+CCCC(CC)(CC)N(CCO)C(=O)c1ccccc1CC(O)CCc1ccccc1C(=O)N(CCO)C(C)(C)C,CHEMBL97625_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)CCN([C@@H]2CSCc3ccccc32)C1=O,CHEMBL356749_active,HIVPR,Active
+CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1cccc2ncccc12,CHEMBL354231_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C(O)CN[C@@H](Cc1ccccc1)C(=O)NCC(N)=O,CHEMBL107849_active,HIVPR,Active
+O=c1c2c(oc(O)c1C(c1ccccc1)C1CC1)C(CC1CCCCO1)CCCCCC2,CHEMBL341707_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@H]1O,CHEMBL108471_active,HIVPR,Active
+CC(C)c1ccccc1SC1=C(O)OC(CCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)(c2ccccc2)CC1=O,CHEMBL274027_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)OC(C)(C)C)cc1,CHEMBL331429_active,HIVPR,Active
+O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)OCc1ccccc1,CHEMBL154197_active,HIVPR,Active
+O=C(NC(Cc1ccccc1)C(O)CN1C/C=C\CCCCCCCCOC1=O)O[C@H]1CO[C@H]2OCC[C@H]21,CHEMBL302689_active,HIVPR,Active
+O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN1CC=CCC12C(=O)Nc1ccccc12)O[C@H]1CO[C@H]2OCC[C@H]21,CHEMBL378588_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1,CHEMBL317103_active,HIVPR,Active
+O=C1CC(c2ccccc2)(c2ccccc2)OC(O)=C1Sc1ccccc1C1CCCCC1,CHEMBL338912_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1Cc2ccccc2C1,CHEMBL439725_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc2ncccc2c1)NC(=O)OC(C)(C)C,CHEMBL294261_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]1CN(C(=O)c2ccncc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1,CHEMBL308837_active,HIVPR,Active
+CC(C)(C)[C@@H](CC(=O)NC1CCCCC1)C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1,CHEMBL422408_active,HIVPR,Active
+O=C1CC(CC2CCCCC2)(c2ccccc2)OC(O)=C1SCc1ccccc1,CHEMBL126157_active,HIVPR,Active
+O=C1N(Cc2ccccn2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccn1,CHEMBL315439_active,HIVPR,Active
+CC(C)c1ccccc1SC1=C(O)OC(CCCC(=O)NCCc2ccccc2)(c2ccccc2)CC1=O,CHEMBL163390_active,HIVPR,Active
+O=c1cc(-c2ccccc2)oc(O)c1C(CC1CC1)SC1CCCCC1,CHEMBL174342_active,HIVPR,Active
+CCC[C@]1(O)CCO[C@@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)C1,CHEMBL262566_active,HIVPR,Active
+O=C1CC(c2ccccc2)(c2ccccc2)OC(O)=C1SCCc1ccccc1,CHEMBL124731_active,HIVPR,Active
+Nc1cccc(CN2C(=O)N[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1,CHEMBL288513_active,HIVPR,Active
+CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1cccc2[nH]ccc12,CHEMBL352143_active,HIVPR,Active
+CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1cccc2c1CCN2,CHEMBL349662_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1=CCCSC1,CHEMBL354379_active,HIVPR,Active
+Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)C(c2ccccc2)c2ccccc2)C(=O)O)cc1,CHEMBL337895_active,HIVPR,Active
+O=C1CC(COc2ccccc2)(c2ccccc2)OC(O)=C1SCc1ccccc1,CHEMBL124672_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)Oc2ccccc2)cc1,CHEMBL123186_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]1CN(CCCc2ccccc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1,CHEMBL72784_active,HIVPR,Active
+CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1cccc2c1CCNC2,CHEMBL164093_active,HIVPR,Active
+CC(C)c1ccccc1SC1=C(O)OC(CCCC(=O)N2CCOCC2)(c2ccccc2)CC1=O,CHEMBL163633_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCS(=O)(=O)C1,CHEMBL354805_active,HIVPR,Active
+Cc1ccsc1SC1=C(O)OC(CCc2ccccc2)(c2ccccc2)CC1=O,CHEMBL62390_active,HIVPR,Active
+CC(C)c1ccccc1SC1=C(O)OC(CCCCC(=O)N2CCOCC2)(c2ccccc2)CC1=O,CHEMBL162317_active,HIVPR,Active
+COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)OCc2ccncc2)cc1,CHEMBL333037_active,HIVPR,Active
+Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)NCCc2ccccc2)C(=O)O)cc1,CHEMBL182808_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1(O)COCC1(C)C,CHEMBL46067_active,HIVPR,Active
+O=c1cc(-c2ccccc2)oc(O)c1C(SC1CCCC1)C1CCCC1,CHEMBL353679_active,HIVPR,Active
+CC(C)c1ccccc1SC1=C(O)OC(CCCCC(=O)N2CCNCC2)(c2ccccc2)CC1=O,CHEMBL423618_active,HIVPR,Active
+O=C1N(Cc2ccc(CO)cc2)C(Cc2ccccc2)P(=O)(O)C(Cc2ccccc2)N1Cc1ccc(CO)cc1,CHEMBL432178_active,HIVPR,Active
+CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)CC(O)CN1CCCCC1C(=O)NC(C)(C)C)C(=O)NCc1ccccn1,CHEMBL42366_active,HIVPR,Active
+CC(C)CN(CC(=O)NC(C)(C)C)C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1,CHEMBL314407_active,HIVPR,Active
+CCCCC(CO)NC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C,CHEMBL319188_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]1CN(C(=O)c2ccccn2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1,CHEMBL76460_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@](C)(O)c1ccccc1,CHEMBL445886_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccncc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1,CHEMBL13205_active,HIVPR,Active
+O=c1c2c(oc(O)c1C(C1CC1)C1CC1)C(Cc1ccccc1)CCCCCC2,CHEMBL139434_active,HIVPR,Active
+CC(C)CC(SCc1ccccc1)c1c(O)cc(-c2ccccc2)oc1=O,CHEMBL171551_active,HIVPR,Active
+O=C1CC(c2ccccc2)(c2ccccc2)OC(O)=C1SCc1ccccc1,CHEMBL125948_active,HIVPR,Active
+CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1ccnc2ccccc12,CHEMBL162866_active,HIVPR,Active
+CCC(c1ccccc1)c1c(O)c2c(oc1=O)C(Cc1ccccc1)CCCCCC2,CHEMBL343811_active,HIVPR,Active
+O=C1N(Cc2ccc3ccccc3c2)[C@H](/C=C/c2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1,CHEMBL431910_active,HIVPR,Active
+CC(C)c1ccccc1SC1=C(O)OC(CCCC(=O)N2CCSCC2)(c2ccccc2)CC1=O,CHEMBL163435_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccncc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1,CHEMBL308574_active,HIVPR,Active

Sanitized/Actives/actives_table_HIVRT_sanitized.csv

@@ -0,0 +1,339 @@
+SMILES,Molecule Name,Target Name,Type
+C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(N)nc32)C[C@H]1O,CHEMBL138639_active,HIVRT,Active
+Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(-n3ccnc3)ccc12,CHEMBL338099_active,HIVRT,Active
+CCOCn1c(Cc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O,CHEMBL319139_active,HIVRT,Active
+O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1,CHEMBL223228_active,HIVRT,Active
+Fc1cccc(F)c1CC/N=C(\S)Nc1ccc(Br)cn1,CHEMBL88677_active,HIVRT,Active
+CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c4cnccc34)nc21,CHEMBL81441_active,HIVRT,Active
+CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccc(O)cc3)nc21,CHEMBL144035_active,HIVRT,Active
+CCc1cc(NCc2nc3c(Cl)ccc(Cl)c3o2)c(O)nc1C,CHEMBL268871_active,HIVRT,Active
+O=C1c2ccccc2C(=O)N1CCNC(=S)Nc1ccc(Cl)cn1,CHEMBL135380_active,HIVRT,Active
+COc1ccc(OC)c(CCNC(=S)Nc2ccc(Cl)cn2)c1F,CHEMBL253186_active,HIVRT,Active
+Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,CHEMBL57_active,HIVRT,Active
+CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2ccc(C)nc21,CHEMBL189423_active,HIVRT,Active
+C#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)C[C@H]1O,CHEMBL141923_active,HIVRT,Active
+Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O,CHEMBL129_active,HIVRT,Active
+CCN1c2ncc(CSc3ccncc3)cc2C(=O)Nc2c(C)cc(Cl)nc21,CHEMBL162118_active,HIVRT,Active
+Cc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2COCCO)c1,CHEMBL276108_active,HIVRT,Active
+CC(C)c1c(Sc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O,CHEMBL39015_active,HIVRT,Active
+O=C(NCCc1c(F)cccc1F)Nc1ccc(Cl)cn1,CHEMBL36930_active,HIVRT,Active
+COc1ccccc1C(=O)CC/N=C(\S)Nc1ccc(Br)cn1,CHEMBL328258_active,HIVRT,Active
+CCc1c(Sc2ccccc2)n(COCCOCc2ccccc2)c(=O)[nH]c1=O,CHEMBL85110_active,HIVRT,Active
+Cc1cc(Br)cc(S(=O)(=O)c2cccc(N)c2C#N)c1,CHEMBL56135_active,HIVRT,Active
+S=C(NCCn1nc2ccccc2n1)Nc1ccc(Br)cn1,CHEMBL133195_active,HIVRT,Active
+NS(=O)(=O)c1ccc(NC(=O)CSc2nnnn2-c2cc(Cl)ccc2Cl)c(Cl)c1,CHEMBL206522_active,HIVRT,Active
+CO[C@H]1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)[C@]1(C)I,CHEMBL136976_active,HIVRT,Active
+Fc1ccoc1CC/N=C(\S)Nc1ccc(Cl)cn1,CHEMBL134630_active,HIVRT,Active
+CCOCn1c(Sc2cc(C)cc(C)c2)c(CC)c(=O)[nH]c1=S,CHEMBL337338_active,HIVRT,Active
+C=CCN1Cc2c(Cl)ccc3nc(S)n(c23)C[C@@H]1C,CHEMBL172454_active,HIVRT,Active
+C#C[C@]1(CO)OC(N2C=CC(N)NC2=O)[C@@H](O)[C@@H]1O,CHEMBL607878_active,HIVRT,Active
+O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccnc(Cl)c1)c1ccc(Cl)cc1,CHEMBL166126_active,HIVRT,Active
+Cc1c(C(C)c2c(F)cccc2F)nc(SC2CCCC2)[nH]c1=O,CHEMBL236161_active,HIVRT,Active
+CCc1csc(NC(=S)NCCc2c(F)cccc2F)n1,CHEMBL400547_active,HIVRT,Active
+CC(C)=CCN1Cc2c(Cl)ccc3[nH]c(=S)n(c23)CC1C,CHEMBL306904_active,HIVRT,Active
+CCOc1ccc(F)c(CC/N=C(\S)N[n+]2ccc(Cl)cn2)c1Cl,CHEMBL135259_active,HIVRT,Active
+O=C(CSc1nnnn1-c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-],CHEMBL207900_active,HIVRT,Active
+CCOc1ccc(Cl)c(C2CC2NC(=O)Nc2cc(Cl)cnn2)c1F,CHEMBL131972_active,HIVRT,Active
+CC(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O,CHEMBL436546_active,HIVRT,Active
+CCN1c2ncc(CSc3nc(C)cc(C)n3)cc2C(=O)Nc2c(C)cc(Cl)nc21,CHEMBL351728_active,HIVRT,Active
+CC(C)c1c(Sc2ccccc2)n(COCc2ccccc2)c(=S)[nH]c1=O,CHEMBL133035_active,HIVRT,Active
+O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccco1)c1ccc(Cl)cc1,CHEMBL355113_active,HIVRT,Active
+O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cccs1)c1ccc(Cl)cc1,CHEMBL350396_active,HIVRT,Active
+S=C(Nc1ccc(Br)cn1)N[C@@H]1C[C@@H]1c1ccccc1,CHEMBL88729_active,HIVRT,Active
+CCN1c2ncc(CSc3nc4ccccc4o3)cc2C(=O)Nc2c(C)cc(Cl)nc21,CHEMBL422371_active,HIVRT,Active
+CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,CHEMBL593_active,HIVRT,Active
+CCc1cc(NCc2cc(C)c(C)cc2OC)c(O)nc1C,CHEMBL83412_active,HIVRT,Active
+Cc1cnc(-c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2ccccc2)[nH]1,CHEMBL253018_active,HIVRT,Active
+CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl,CHEMBL54893_active,HIVRT,Active
+CCc1cc(NCc2cc(C)c(C)nc2OC)c(O)nc1C,CHEMBL84621_active,HIVRT,Active
+O=c1c2cccn2c2cccc(F)c2n1CC/N=C(\S)Nc1ccc(Br)cn1,CHEMBL105916_active,HIVRT,Active
+O=c1c2cccn2c2ncccc2n1CCNC(=S)Nc1ccc(Br)cn1,CHEMBL107535_active,HIVRT,Active
+O=C1Nc2ccc(Cl)cc2C(C#Cc2ccco2)(C2CC2)N1,CHEMBL78882_active,HIVRT,Active
+CCc1cc(CCc2nc3c(Cl)ccc(Cl)c3o2)c(O)nc1C,CHEMBL99235_active,HIVRT,Active
+CCN1c2ncccc2C=Cc2cccnc21,CHEMBL308907_active,HIVRT,Active
+C1=Cc2cccnc2N(C2CC2)c2ncccc21,CHEMBL69855_active,HIVRT,Active
+O=C(CCNC(=S)Nc1ccc(Br)cn1)c1ccccc1Cl,CHEMBL88397_active,HIVRT,Active
+CCN1c2ncc(CCc3ccnc(N)c3)cc2C(=O)N(C)c2ccc(Cl)nc21,CHEMBL102113_active,HIVRT,Active
+CCN1c2ncc(CCc3cccc(N)c3)cc2C(=O)N(C)c2ccc(Cl)nc21,CHEMBL100056_active,HIVRT,Active
+CCN1c2ncc(COc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21,CHEMBL319277_active,HIVRT,Active
+CCN1c2ncc(COc3ccncc3)cc2C(=O)N(C)c2cccnc21,CHEMBL102166_active,HIVRT,Active
+CCC1(c2cccc(OC)c2)Oc2ccccc2-n2cccc2C1=O,CHEMBL140665_active,HIVRT,Active
+CCN1c2ncc(CSc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21,CHEMBL103386_active,HIVRT,Active
+CCN1c2ncccc2C(=O)Nc2c(C)cc(N(C)CCO)nc21,CHEMBL144744_active,HIVRT,Active
+CC1CN(C2CC(N=[N+]=[N-])[C@@H](CO)C2)C(=O)NC1=O,CHEMBL381888_active,HIVRT,Active
+N#Cc1ccccc1C#CC1(C2CC2)NC(=O)Nc2ccc(Cl)cc21,CHEMBL81227_active,HIVRT,Active
+O=C1Nc2ccc(Cl)cc2C(C#Cc2nccs2)(C2CC2)N1,CHEMBL79526_active,HIVRT,Active
+CCc1cc(SCc2nc3c(Cl)ccc(Cl)c3o2)c(O)nc1C,CHEMBL171919_active,HIVRT,Active
+Oc1ncccc1C(C#Cc1ccccc1)(OCc1ccccc1)C(F)(F)F,CHEMBL106783_active,HIVRT,Active
+Oc1ncccc1C(C#CC1CC1)(OCc1ccccc1)C(F)(F)F,CHEMBL320282_active,HIVRT,Active
+CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c4ccccc34)nc21,CHEMBL79338_active,HIVRT,Active
+Cc1cc(SCc2cnc3c(c2)C(=O)Nc2c(C)cc(Cl)nc2N3C2CC2)cc(C)n1,CHEMBL350538_active,HIVRT,Active
+O=C1Nc2ccc(Cl)cc2[C@@](C#Cc2ccccn2)(C2CC2)N1,CHEMBL309896_active,HIVRT,Active
+CCN1c2ncc(CCOc3ccc4cc(C(=O)O)ccc4c3)cc2C(=O)N(C)c2cccnc21,CHEMBL192231_active,HIVRT,Active
+S=C(NCCc1ccccn1)Nc1ccc(Br)cn1,CHEMBL39999_active,HIVRT,Active
+CCc1c(C)nc(O)c(N)c1Sc1cc(C)cc(C)c1,CHEMBL336237_active,HIVRT,Active
+O=c1n(CCNC(=S)Nc2ccc(Br)cn2)c2ccccc2c2ccnn12,CHEMBL107342_active,HIVRT,Active
+Nc1ncnc2c1ncn2C1COC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1,CHEMBL72472_active,HIVRT,Active
+Cc1cc(C)cc([C@]23SCCN2C(=O)c2ccccc23)c1,CHEMBL315289_active,HIVRT,Active
+COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CCC(C)C)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(C)C,CHEMBL326347_active,HIVRT,Active
+CCOC(=O)NCCC=C(c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1,CHEMBL133772_active,HIVRT,Active
+Nc1cc(Cl)nc(SCc2cc3c(cc2Cl)OCO3)n1,CHEMBL339067_active,HIVRT,Active
+Oc1ncccc1C(/C=C/C1CC1)(OCc1ccccc1)C(F)(F)F,CHEMBL320379_active,HIVRT,Active
+CCc1c(C)nc(O)c(N)c1Cc1cc(C)cc(C)c1,CHEMBL57733_active,HIVRT,Active
+Oc1ncc2c(F)c(F)ccc2n1,CHEMBL57995_active,HIVRT,Active
+CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccccn3)nc21,CHEMBL342771_active,HIVRT,Active
+Cc1c(O)nc(SC(C)C)nc1C(C)c1c(F)cccc1F,CHEMBL85947_active,HIVRT,Active
+CCN1C(=O)c2cccnc2Oc2cc(C)cc(C#N)c21,CHEMBL55445_active,HIVRT,Active
+CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccc(N)nc3)nc21,CHEMBL142659_active,HIVRT,Active
+CCc1c(C)[nH]c(=O)c(N(C)C)c1Cc1cc(C)cc(C)c1,CHEMBL338047_active,HIVRT,Active
+NC(=O)c1cn(C2OC(CO)C(O)C2F)c2ncnc(N)c12,CHEMBL336502_active,HIVRT,Active
+CCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1,CHEMBL440551_active,HIVRT,Active
+CCN1c2ncc(CCc3ccc4ccccc4c3)cc2C(=O)N(C)c2ccc(F)nc21,CHEMBL101845_active,HIVRT,Active
+CCN1c2ncccc2C(=O)N(C)c2ccc(N3CCCC3)nc21,CHEMBL144326_active,HIVRT,Active
+CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cn[nH]c3)nc21,CHEMBL145237_active,HIVRT,Active
+O=c1c2cccn2c2ccc(Cl)cc2n1CCNC(=S)Nc1ccc(Br)cn1,CHEMBL110091_active,HIVRT,Active
+Cc1cc(C)c2c(c1)Oc1ccc(N)cc1C(=O)N2C,CHEMBL433489_active,HIVRT,Active
+Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(-n3cccc3)ccc12,CHEMBL125446_active,HIVRT,Active
+CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23,CHEMBL331237_active,HIVRT,Active
+O=C(/C=C(\O)c1ccc(Cc2ccc(F)cc2)o1)c1nc[nH]n1,CHEMBL368084_active,HIVRT,Active
+COC(=O)CCC/C=C(/c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c2oc(=O)n(C)c2c1,CHEMBL212448_active,HIVRT,Active
+S=C(NCCC1=NC2C=CC=CC2N1)Nc1ccc(Br)cn1,CHEMBL135509_active,HIVRT,Active
+CCC1(c2cccc(C)c2)Oc2cccnc2-n2cccc2C1=O,CHEMBL336441_active,HIVRT,Active
+C#CCn1cnc2c(ncn2[C@@H]2O[C@H](COC)[C@H](OP(C)(=O)O)C2O)c1=O,CHEMBL1160246_active,HIVRT,Active
+O=C1Nc2ccc(Cl)cc2[C@@](/C=C/C2CC2)(C(F)(F)F)N1,CHEMBL29274_active,HIVRT,Active
+Oc1ncccc1C(C#CC1CC1)(Oc1cccc(Oc2ccccc2)c1)C(F)(F)F,CHEMBL106694_active,HIVRT,Active
+O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1,CHEMBL352047_active,HIVRT,Active
+NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1,CHEMBL283950_active,HIVRT,Active
+NC1=NCc2c(ncn2[C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C1=O,CHEMBL195111_active,HIVRT,Active
+Oc1ncccc1C(C#CC1CC1)(OCc1cccnc1)C(F)(F)F,CHEMBL106997_active,HIVRT,Active
+Oc1ncccc1C(C#CC1CC1)(OCc1ccccn1)C(F)(F)F,CHEMBL104349_active,HIVRT,Active
+CCN1c2ncc(CSc3cncnc3)cc2C(=O)Nc2c(C)cc(Cl)nc21,CHEMBL162629_active,HIVRT,Active
+CCN1c2ncc(CCOc3ccc(C(=O)O)c4ccccc34)cc2C(=O)N(C)c2cccnc21,CHEMBL362936_active,HIVRT,Active
+Fc1cccc2c1nc(OCC/N=C(\S)Nc1ccc(Br)cn1)c1cccn12,CHEMBL418833_active,HIVRT,Active
+CCc1cc(NCN2C(=O)c3ccccc3C2=O)c(O)nc1C,CHEMBL83825_active,HIVRT,Active
+Cc1c(Cc2c(F)cccc2F)nc(NC2CCCC2)[nH]c1=O,CHEMBL366402_active,HIVRT,Active
+COc1ccc(C(=O)CSc2nc(Cc3cccc4ccccc34)c(C(C)C)c(=O)[nH]2)cc1,CHEMBL108396_active,HIVRT,Active
+[N-]=[N+]=Nc1ccccc1CC/N=C(\S)Nc1nccs1,CHEMBL147749_active,HIVRT,Active
+CCN1c2ncc(COc3cc[n+]([O-])cc3)cc2C(=O)N(C)c2ccc(F)nc21,CHEMBL318002_active,HIVRT,Active
+N#Cc1c(N)cccc1S(=O)(=O)c1ccc2ccccc2c1,CHEMBL53043_active,HIVRT,Active
+CCN1c2ncccc2C(=O)N(C)c2ccc(N3CC=CC3)nc21,CHEMBL144852_active,HIVRT,Active
+CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cc[nH]c3)nc21,CHEMBL81319_active,HIVRT,Active
+S=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Br)cn1,CHEMBL116350_active,HIVRT,Active
+CCC1(c2cccs2)Oc2ccccc2-n2cccc2C1=O,CHEMBL141223_active,HIVRT,Active
+Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(Cl)ccc12,CHEMBL124248_active,HIVRT,Active
+Cc1nc(CCCCCCC(O)c2ccccc2)n2nc(-n3ccnc3)ccc12,CHEMBL121820_active,HIVRT,Active
+Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1cccs1,CHEMBL190879_active,HIVRT,Active
+O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)N1,CHEMBL283619_active,HIVRT,Active
+CCc1cc(NCc2cc3ccccc3nc2OC)c(O)nc1C,CHEMBL84933_active,HIVRT,Active
+CC1Cn2c(S)nc3cc(Cl)cc(c32)CN1CC1CC1,CHEMBL69566_active,HIVRT,Active
+CCc1cc(NCc2cc3c(nc2OC)CCCC3)c(O)nc1C,CHEMBL83888_active,HIVRT,Active
+CCN1c2ccc(C)c(C)c2N(C)C(=O)c2cccnc21,CHEMBL70629_active,HIVRT,Active
+Oc1nc2ccccc2cc1C(C#CC1CC1)(OCc1ccccc1)C(F)(F)F,CHEMBL105863_active,HIVRT,Active
+C[C@H]1[C@H](O)c2c(c3c(c4c(-c5ccccc5)cc(=O)oc24)OC(C)(C)C=C3)O[C@@H]1C,CHEMBL337029_active,HIVRT,Active
+CC(C)C#C[C@]1(C(F)(F)F)NC(=O)Nc2ccc(F)cc21,CHEMBL64233_active,HIVRT,Active
+CCc1c(Sc2cc(C)cc(C)c2)n(C/C=C/c2ccccc2)c(=O)[nH]c1=O,CHEMBL54817_active,HIVRT,Active
+CC(=O)N(C)c1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F,CHEMBL58494_active,HIVRT,Active
+CCc1cc(NCc2nc3c(cc2OC)CCC3)c(O)nc1C,CHEMBL313450_active,HIVRT,Active
+CCc1cc(NCc2cc3c(cc2OC)CCC3)c(O)nc1C,CHEMBL314883_active,HIVRT,Active
+CCN1c2ncc(CCc3nccs3)cc2C(=O)N(C)c2cccnc21,CHEMBL328848_active,HIVRT,Active
+CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccoc3)nc21,CHEMBL344289_active,HIVRT,Active
+CCc1c(Sc2cc(C)cc(C)c2)n(C/C=C/c2ccco2)c(=O)[nH]c1=O,CHEMBL55277_active,HIVRT,Active
+CCc1c(Sc2cc(C)cc(C)c2)n(C/C=C/c2cccs2)c(=O)[nH]c1=O,CHEMBL298821_active,HIVRT,Active
+Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1,CHEMBL141_active,HIVRT,Active
+Oc1ncccc1C(/C=C/c1ccccc1)(OCc1ccccc1)C(F)(F)F,CHEMBL322004_active,HIVRT,Active
+CCC1(c2cccs2)Oc2cccnc2-n2cccc2C1=O,CHEMBL138969_active,HIVRT,Active
+CCc1c(O)nc(SCC(=O)c2ccc(OC)cc2)nc1Cc1cccc2ccccc12,CHEMBL440706_active,HIVRT,Active
+CCOC(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F,CHEMBL300087_active,HIVRT,Active
+CC1OC(/C=C/C2CC2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O,CHEMBL31977_active,HIVRT,Active
+CCc1cc(NCc2nc3c(cc2OC)CCCC3)c(O)nc1C,CHEMBL313404_active,HIVRT,Active
+S=C(NCCc1cccs1)Nc1ccc(Br)cn1,CHEMBL116474_active,HIVRT,Active
+CCN1c2ncc(CNc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21,CHEMBL320663_active,HIVRT,Active
+Cc1cn(C2C=CC(COP(=O)(O)OCC3C=CC(n4cc(C)c(=O)[nH]c4=O)O3)O2)c(=O)[nH]c1=O,CHEMBL352398_active,HIVRT,Active
+Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccccc1,CHEMBL38679_active,HIVRT,Active
+Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O,CHEMBL295246_active,HIVRT,Active
+Cc1c(Cc2c(F)cccc2F)nc(SC(C)C)[nH]c1=O,CHEMBL83140_active,HIVRT,Active
+Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(N3CCCC3)ccc12,CHEMBL341350_active,HIVRT,Active
+CN1C(=O)c2cccnc2N(C2CC2)c2nc(-c3cn[nH]c3)ccc21,CHEMBL142853_active,HIVRT,Active
+CCN1c2ncc(CSc3[nH]cnc4nncc3-4)cc2C(=O)N(C)c2ccc(Cl)nc21,CHEMBL317180_active,HIVRT,Active
+CN1C(=O)c2cccnc2N(C2CC2)c2nc(-c3cc[nH]c3)ccc21,CHEMBL422123_active,HIVRT,Active
+CCN(CC)C(=O)/C=C/CSc1nc(N)cc(Cl)n1,CHEMBL123959_active,HIVRT,Active
+Cc1cccc(CSc2nc(N)cc(Cl)n2)c1,CHEMBL123779_active,HIVRT,Active
+S=C(NCCOc1nc2cc(Cl)ccc2n2cccc12)Nc1ccc(Br)cn1,CHEMBL105976_active,HIVRT,Active
+O=C(NCCC(=O)c1ccccc1F)Nc1ccc(Br)cn1,CHEMBL88966_active,HIVRT,Active
+CCc1cc(NCc2cc3c(Cl)ccc(Cl)c3o2)c(O)nc1C,CHEMBL123636_active,HIVRT,Active
+CCc1cc(CCC2=NC3CCCCC3O2)c(O)nc1C,CHEMBL176463_active,HIVRT,Active
+O=C1Nc2c(CNc3ccccc3)ccnc2N(C2CC2)c2ncccc21,CHEMBL145049_active,HIVRT,Active
+CCN1c2ncc(CS(=O)(=O)c3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21,CHEMBL323072_active,HIVRT,Active
+N#Cc1ccoc1CCNC(=S)Nc1ccc(Cl)cn1,CHEMBL335202_active,HIVRT,Active
+CCc1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,CHEMBL336635_active,HIVRT,Active
+O=C1Nc2ccc(Cl)cc2C(C#Cc2cccnc2)(C2CC2)N1,CHEMBL309462_active,HIVRT,Active
+CCc1cc(CCc2cc(CC)c(C)nc2OC)c(O)nc1C,CHEMBL82856_active,HIVRT,Active
+O=C1Nc2ccc(F)c(F)c2[C@@](C#Cc2ccccn2)(C(F)(F)F)N1,CHEMBL60545_active,HIVRT,Active
+CCC1c2ncccc2C(=O)N(C)c2ccc(-c3cccc(N)c3)nc21,CHEMBL30062_active,HIVRT,Active
+Cc1c(O)nc(SC2CCCCC2)nc1Cc1c(F)cccc1F,CHEMBL156340_active,HIVRT,Active
+CCc1cc(NCc2nc(C)c(C)cc2OC)c(O)nc1C,CHEMBL85574_active,HIVRT,Active
+CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccc[nH]3)nc21,CHEMBL357221_active,HIVRT,Active
+CCN1c2ncc(C[S+]([O-])c3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21,CHEMBL103808_active,HIVRT,Active
+CCN1c2ncc(CSc3[nH]cnc4ncnc3-4)cc2C(=O)N(C)c2ccc(Cl)nc21,CHEMBL330180_active,HIVRT,Active
+Cn1cccc1CC/N=C(\S)Nc1ccc(C#N)cn1,CHEMBL135804_active,HIVRT,Active
+Nc1cc(Cl)nc(SC/C=C/c2ccccc2)n1,CHEMBL340381_active,HIVRT,Active
+CSCCN1C(=O)c2ccccc2Oc2nc(Cl)ccc21,CHEMBL299334_active,HIVRT,Active
+CCc1cc(CCc2cc3ccccc3o2)c(O)nc1C,CHEMBL98159_active,HIVRT,Active
+CCNc1ccc(OCc2ccnc3c2NC(=O)c2cccnc2N3C2CC2)cc1,CHEMBL445136_active,HIVRT,Active
+CC1OC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O,CHEMBL29117_active,HIVRT,Active
+CCc1cc(OCc2nc3c(Cl)ccc(Cl)c3o2)c(O)nc1C,CHEMBL176631_active,HIVRT,Active
+Cc1c(O)nc(Sc2ccccc2)nc1Cc1c(F)cccc1F,CHEMBL212430_active,HIVRT,Active
+O=C1Nc2ccc(Cl)c3c2C(C(F)(F)F)(C=C(C2CC2)O3)N1,CHEMBL303446_active,HIVRT,Active
+CN1C(=O)c2cccnc2C(C2CC2)c2nc(Cl)ccc21,CHEMBL30442_active,HIVRT,Active
+CN(c1ncccc1NC1CC1)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,CHEMBL122343_active,HIVRT,Active
+CCN1c2ncc(COc3ccc4[nH]ccc4c3)cc2C(=O)N(C)c2ccc(Cl)nc21,CHEMBL262184_active,HIVRT,Active
+CCN1c2ncccc2C(=O)N(C)c2ccc(-n3cccc3)nc21,CHEMBL422659_active,HIVRT,Active
+CCN1C(=S)c2cccnc2Oc2cc(C)cc(C)c21,CHEMBL292188_active,HIVRT,Active
+O=C1c2ccccc2C(=O)N1CCOC(=S)Nc1ccc(I)cc1,CHEMBL191910_active,HIVRT,Active
+CCc1c(Sc2ccccc2)n(COCCc2ccccc2)c(=S)[nH]c1=O,CHEMBL135277_active,HIVRT,Active
+CCOCn1c(Sc2ccccc2)c(C2CC2)c(=O)[nH]c1=S,CHEMBL335584_active,HIVRT,Active
+CCc1c(Sc2ccccc2)n(COCCc2ccccc2)c(=O)[nH]c1=O,CHEMBL132977_active,HIVRT,Active
+CCc1c(C)nc(O)c(N)c1C(=O)c1cc(C)cc(C)c1,CHEMBL128931_active,HIVRT,Active
+Cc1cn(C2CC(n3c(=O)c(C)cn(C4CC(N=[N+]=[N-])C(CO)O4)c3=O)C(CO)O2)c(=O)[nH]c1=O,CHEMBL287942_active,HIVRT,Active
+CCOCn1c(Sc2ccccc2)c(C2CC2)c(=O)[nH]c1=O,CHEMBL39093_active,HIVRT,Active
+Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(-n3cncn3)ccc12,CHEMBL125532_active,HIVRT,Active
+CCN1c2ncccc2C(=O)N(C)c2ccc(-c3nccs3)nc21,CHEMBL357183_active,HIVRT,Active
+CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccsc3)nc21,CHEMBL146550_active,HIVRT,Active
+Cc1cc2nn(CC/N=C(\S)Nc3ccc(Br)cn3)nc2cc1C,CHEMBL135662_active,HIVRT,Active
+Cc1c(Sc2ccccc2)n(C/C=C/c2cccnc2)c(=O)[nH]c1=O,CHEMBL56036_active,HIVRT,Active
+CC(C)C#CC1(C(F)(F)F)OC(=O)Nc2cccc(F)c21,CHEMBL108154_active,HIVRT,Active
+CCCOC(C#CC1CC1)(c1cc(CC)c(C)nc1O)C(F)(F)F,CHEMBL104658_active,HIVRT,Active
+COc1ccc2c(c1)N(CC1CC1)C(C#CC1CC1)(C(F)(F)F)C(=O)N2,CHEMBL48628_active,HIVRT,Active
+CCN1c2ncccc2C(=O)Nc2c(COCc3ccccc3)cc(O)nc21,CHEMBL145273_active,HIVRT,Active
+CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cnco3)nc21,CHEMBL356998_active,HIVRT,Active
+CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccco3)nc21,CHEMBL144652_active,HIVRT,Active
+Cc1nc(O)c(NCc2nc3c(Cl)ccc(Cl)c3o2)c2c1C2,CHEMBL420519_active,HIVRT,Active
+CCN1c2ncc(CCCc3ccccc3)cc2C(=O)N(C)c2cccnc21,CHEMBL330597_active,HIVRT,Active
+CCN1c2ncc(Cc3ccccc3)cc2C(=O)N(C)c2cccnc21,CHEMBL318720_active,HIVRT,Active
+N#Cc1c(N)cccc1Sc1cc(Cl)cc(Cl)c1,CHEMBL294179_active,HIVRT,Active
+O=C1Nc2ccc(Cl)c3c2C(C(F)(F)F)(C=C(c2cccnc2)O3)N1,CHEMBL69005_active,HIVRT,Active
+O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)[C@H]1OCc1ccncc1,CHEMBL57113_active,HIVRT,Active
+CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c4ccncc34)nc21,CHEMBL312397_active,HIVRT,Active
+O=C1c2ccccc2C2(c3cccc4ccccc34)SCCN12,CHEMBL87303_active,HIVRT,Active
+O=C1C[C@](C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc2N1,CHEMBL293736_active,HIVRT,Active
+O=C1Nc2ccc(Cl)cc2C(C#Cc2ncccn2)(C2CC2)N1,CHEMBL310306_active,HIVRT,Active
+CCC1c2ncc(N)cc2C(=O)N(C)c2cccnc21,CHEMBL33872_active,HIVRT,Active
+CCN1c2ncc(CCc3cccnc3)cc2C(=O)N(C)c2cccnc21,CHEMBL101944_active,HIVRT,Active
+CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ncc[nH]3)nc21,CHEMBL356779_active,HIVRT,Active
+CC(C)C#CC1(C(C)C)NS(=O)(=O)Nc2ccc(Cl)cc21,CHEMBL58596_active,HIVRT,Active
+COc1c(Cl)ccc2c1C(C#Cc1cccnc1)(C(F)(F)F)NC(=O)N2,CHEMBL305996_active,HIVRT,Active
+Nc1nc(=O)n(C2C=CC(CO)O2)cc1F,CHEMBL49078_active,HIVRT,Active
+O=C1Nc2c(Cc3ccccc3)ccnc2N(C2CC2)c2ncccc21,CHEMBL358292_active,HIVRT,Active
+CCNc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NC(=O)N4CCN(C)CC4)ccc3[nH]2)CC1,CHEMBL262633_active,HIVRT,Active
+CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cccs3)nc21,CHEMBL145193_active,HIVRT,Active
+O=C1Nc2ccc(F)cc2[C@@](C#Cc2ccccc2)(C(F)(F)F)N1,CHEMBL304028_active,HIVRT,Active
+CCC1c2cc(C)c(C)nc2N(C)C(=O)c2cccnc21,CHEMBL30471_active,HIVRT,Active
+CCN1c2ncccc2C(=O)Nc2c(C)cc(N3CCSCC3)nc21,CHEMBL435030_active,HIVRT,Active
+CN1C(=O)c2cccnc2N(C2CC2)c2nc(-c3ccncc3)ccc21,CHEMBL355918_active,HIVRT,Active
+Nc1cc(Cl)nc(SCc2ccc3ccccc3c2)n1,CHEMBL124494_active,HIVRT,Active
+CCN1c2ncccc2-c2ncc(C)n2-c2ccc(OC)nc21,CHEMBL42906_active,HIVRT,Active
+COc1ccc2c(c1)N(C(=O)OC(C)C)C(CSC)C(S)=N2,CHEMBL132122_active,HIVRT,Active
+CC[C@H]1C(=O)Nc2ccc(F)cc2N1C(=O)OC(C)C,CHEMBL301370_active,HIVRT,Active
+N=C(Nc1ccc(Br)cn1)N[C@@H]1C[C@@H]1c1ccccc1,CHEMBL539427_active,HIVRT,Active
+CN1C(=O)c2cccnc2N(C2CC2)c2nc(-c3cccnc3)ccc21,CHEMBL145736_active,HIVRT,Active
+CCc1cc(C(C#CC2CC2)(OCC2CC2)C(F)(F)F)c(O)nc1C,CHEMBL105400_active,HIVRT,Active
+CCN1c2ncc(CCc3ccccn3)cc2C(=O)N(C)c2cccnc21,CHEMBL102056_active,HIVRT,Active
+CCN1c2ncc(COc3cccnc3)cc2C(=O)N(C)c2ccc(Cl)nc21,CHEMBL441072_active,HIVRT,Active
+O=C(NNc1nc2ccccc2n2cccc12)c1cnccn1,CHEMBL322698_active,HIVRT,Active
+CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c4ncccc34)nc21,CHEMBL79339_active,HIVRT,Active
+Nc1nc(=O)n([C@H]2CS[C@@H](CO)C2)cc1F,CHEMBL337050_active,HIVRT,Active
+S=C(NCCc1ccccc1)Nc1nc2ccccc2s1,CHEMBL147099_active,HIVRT,Active
+S=C(NCCc1ccccn1)Nc1nccs1,CHEMBL145709_active,HIVRT,Active
+C#C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)C1=C(CC(=O)CC1)C[C@]3(C)Cl,CHEMBL135235_active,HIVRT,Active
+CCc1cc(S(=O)(=O)Cc2nc3c(Cl)ccc(Cl)c3o2)c(O)nc1C,CHEMBL176637_active,HIVRT,Active
+CCN1c2ncc(N(C)C(=O)c3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21,CHEMBL101293_active,HIVRT,Active
+Cc1ccnc2c1-n1ccnc1-c1cccnc1N2C1CC1,CHEMBL43308_active,HIVRT,Active
+CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ncco3)nc21,CHEMBL342056_active,HIVRT,Active
+Nc1nc(-c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2ccccc2)cs1,CHEMBL558604_active,HIVRT,Active
+CC(C)Nc1cccnc1N(C1CC1)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,CHEMBL436392_active,HIVRT,Active
+CCNc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)N4CCN(C)CC4)ccc3[nH]2)CC1,CHEMBL125112_active,HIVRT,Active
+O=c1c2nccn2c2ccccc2n1CCNC(=S)Nc1ccc(Br)cn1,CHEMBL320557_active,HIVRT,Active
+CCCc1c(O)nc2ccc(Cl)cc2c1SC1CCCCC1,CHEMBL191146_active,HIVRT,Active
+Nc1ccc(CO[C@H]2C(=O)Nc3ccc(Cl)cc3[C@@]2(C#CC2CC2)C(F)(F)F)cc1F,CHEMBL294720_active,HIVRT,Active
+O=C1Nc2ccc(Cl)c3c2C(C(F)(F)F)(C=C(c2ccccc2)O3)N1,CHEMBL68353_active,HIVRT,Active
+Nc1nc(=O)n([C@@H]2CC[C@H](CO)S2)cc1F,CHEMBL335193_active,HIVRT,Active
+CCN1c2ncc(/C=C\c3ccccc3)cc2C(=O)N(C)c2cccnc21,CHEMBL100629_active,HIVRT,Active
+CCN1c2ncc(NCc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21,CHEMBL328168_active,HIVRT,Active
+O=C1Nc2c(COCc3ccccc3)ccnc2N(C2CC2)c2ncccc21,CHEMBL341667_active,HIVRT,Active
+O=C1Nc2ccc(Cl)cc2C(C#Cc2cnccn2)(C2CC2)N1,CHEMBL82481_active,HIVRT,Active
+CC(C)OC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1N,CHEMBL150424_active,HIVRT,Active
+CCc1cc(NCc2nc3c(o2)CCCC3)c(O)nc1C,CHEMBL338992_active,HIVRT,Active
+CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccn[nH]3)nc21,CHEMBL144561_active,HIVRT,Active
+CCc1c(Sc2ccccc2)n(CCCc2ccccc2)c(=O)[nH]c1=O,CHEMBL135532_active,HIVRT,Active
+CCc1cc(NCc2ccc3ccccc3c2)c(S)nc1C,CHEMBL124557_active,HIVRT,Active
+Nc1nc2c(ncn2C2C=CC(OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)C2)c(=O)[nH]1,CHEMBL538904_active,HIVRT,Active
+CCN1c2ncccc2C(=O)N(C)c2ccc(N3CCCCC3)nc21,CHEMBL357411_active,HIVRT,Active
+CCN1c2ncccc2C(=O)N(C)c2ccc(-n3cccn3)nc21,CHEMBL144866_active,HIVRT,Active
+Nc1ncnc2c1ncn2/C=C1/CC1COP(=O)(O)P(=O)(O)P(=O)(O)O,CHEMBL145297_active,HIVRT,Active
+CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)[C@@H]3O,CHEMBL267447_active,HIVRT,Active
+COc1ccc2[nH]cc(CC/N=C(\S)Nc3ccc(Br)cn3)c2c1,CHEMBL133250_active,HIVRT,Active
+CCN1c2ncc(COc3cccc4[nH]ccc34)cc2C(=O)N(C)c2ccc(Cl)nc21,CHEMBL100951_active,HIVRT,Active
+CCN1c2ncccc2C(=O)Nc2c(Cc3ccccc3)cc(O)nc21,CHEMBL357250_active,HIVRT,Active
+O=C1Nc2ccccc2N(CCC2CC2)C1(C#CC1CC1)C(F)(F)F,CHEMBL48286_active,HIVRT,Active
+CCN1c2cnccc2N(C)C(=O)c2cccnc21,CHEMBL289038_active,HIVRT,Active
+CCc1cc(NCc2nc3ccccc3s2)c(O)nc1C,CHEMBL431274_active,HIVRT,Active
+CCc1c(Sc2ccccc2)n(COCC2CCCCC2)c(=S)[nH]c1=O,CHEMBL135690_active,HIVRT,Active
+O=S(=O)(c1ccccc1)c1c(C2=NCCN2)[nH]c2ccc(Cl)cc12,CHEMBL264184_active,HIVRT,Active
+CCc1cc(CCc2nc3ccccc3s2)c(O)nc1C,CHEMBL95426_active,HIVRT,Active
+Cc1nc(CCCCCCC(O)c2ccccc2)n2nc(Cl)ccc12,CHEMBL125084_active,HIVRT,Active
+CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cncs3)nc21,CHEMBL358564_active,HIVRT,Active
+CCCc1c(O)nc2ccc(Cl)cc2c1[S+]([O-])C1CCCCC1,CHEMBL187438_active,HIVRT,Active
+CCc1cc(CCc2ncc(-c3ccccc3)o2)c(O)nc1C,CHEMBL173635_active,HIVRT,Active
+S=C(NCCC1=CCCCC1)Nc1ccc(Br)cn1,CHEMBL93822_active,HIVRT,Active
+Oc1cc(Cc2c(Cl)cccc2Cl)nc(SC2CCCC2)n1,CHEMBL155483_active,HIVRT,Active
+CC(c1cc(O)nc(SC2CCCC2)n1)c1cccc2ccccc12,CHEMBL86015_active,HIVRT,Active
+CCN1c2ncccc2C(=O)N(C)c2ccc(N3CCOCC3)nc21,CHEMBL145295_active,HIVRT,Active
+CCCN1C(=O)c2ccccc2Sc2ccccc21,CHEMBL55258_active,HIVRT,Active
+CC(=O)CSc1nc(O)c(C(C)C)c(Cc2cccc3ccccc23)n1,CHEMBL321980_active,HIVRT,Active
+O=C1Nc2c(COCCc3ccccc3)ccnc2N(C2CC2)c2ncccc21,CHEMBL434122_active,HIVRT,Active
+CC(C)Nc1cccnc1N1CCN(C(=O)C2Cc3cc(NS(C)(=O)=O)ccc3N2)CC1,CHEMBL300838_active,HIVRT,Active
+CC(C)C#CC1(C(F)(F)F)OCC(=O)Nc2ccc(Cl)cc21,CHEMBL283614_active,HIVRT,Active
+O=C1Nc2cccnc2N(C2CCC2)c2ncccc21,CHEMBL424046_active,HIVRT,Active
+O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)[C@H]1OCc1cccnc1,CHEMBL59215_active,HIVRT,Active
+O=C1Nc2ccc(Cl)cc2C(C#Cc2ccncc2)(C2CC2)N1,CHEMBL79696_active,HIVRT,Active
+CCc1c(Sc2ccccc2)n(COCC2CCCCC2)c(=O)[nH]c1=O,CHEMBL132865_active,HIVRT,Active
+Oc1cnc2c(O)ccc(O)c2c1O,CHEMBL153724_active,HIVRT,Active
+CCN1c2ncccc2C(=O)Nc2c(COc3ccccc3)cc(-c3cccc(OC)c3)nc21,CHEMBL145893_active,HIVRT,Active
+Fc1cccc(F)c1C1SCc2nc3ccccc3n21,CHEMBL53554_active,HIVRT,Active
+CCC1(c2ccc3ccccc3c2)Oc2ccccc2-n2cccc2C1=O,CHEMBL91891_active,HIVRT,Active
+CCc1cc(NCc2cc3ccccc3s2)c(O)nc1C,CHEMBL121835_active,HIVRT,Active
+CCN1c2ccccc2C(=O)N(C)c2cccnc21,CHEMBL305010_active,HIVRT,Active
+Cc1cc(C)cc([S+]([O-])c2cccc(N)c2C#N)c1,CHEMBL54318_active,HIVRT,Active
+CC(C)=C(O)Cc1c(O)c(C(=O)CC(C)C)c(O)c2c(-c3ccccc3)cc(=O)oc12,CHEMBL199090_active,HIVRT,Active
+COC(=O)C1=C(N2CCC[C@H]2C)[C@H]2c3ccccc3S[C@@]12C(=O)OC,CHEMBL380643_active,HIVRT,Active
+CCc1c(C)nn(-c2ccccc2)c1-c1ccccc1,CHEMBL267747_active,HIVRT,Active
+CN(c1ncccc1NCC1CC1)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,CHEMBL340193_active,HIVRT,Active
+CCN1c2ncc(CCc3ccccc3)cc2C(=O)N(C)c2ccc(C3=CCC=N3)nc21,CHEMBL103716_active,HIVRT,Active
+CCc1cc(NCc2ccc3ccccc3n2)c(O)nc1C,CHEMBL123639_active,HIVRT,Active
+CCN1c2ncc(CCc3cncnc3)cc2C(=O)N(C)c2cccnc21,CHEMBL100968_active,HIVRT,Active
+O=C(OCCc1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1,CHEMBL151716_active,HIVRT,Active
+S=C(NCc1ccco1)Nc1nccs1,CHEMBL148698_active,HIVRT,Active
+S=C(NCC12CC3CC(CC(C3)C1)C2)Nc1nccs1,CHEMBL149161_active,HIVRT,Active
+S=C(NCCN1CCCCC1)Nc1ccc(Br)cn1,CHEMBL69952_active,HIVRT,Active
+Nc1cc(Cl)nc(SCC2=CCCc3ccccc32)n1,CHEMBL340145_active,HIVRT,Active
+CC(C)c1c(O)nc2ccc(Cl)cc2c1OC1CCCCC1,CHEMBL190170_active,HIVRT,Active
+O=C1Nc2c(CC3=CCNC3)ccnc2N(C2CC2)c2ncccc21,CHEMBL144591_active,HIVRT,Active
+Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(-n3ccnn3)ccc12,CHEMBL435017_active,HIVRT,Active
+CCOCCOCn1c2c(c(=O)[nH]c1=O)CNc1ccccc1S2,CHEMBL69657_active,HIVRT,Active
+S=C(NCCc1ccco1)Nc1nccs1,CHEMBL359410_active,HIVRT,Active
+O=C1Nc2c(CN3CCCC3)ccnc2N(C2CC2)c2ncccc21,CHEMBL356278_active,HIVRT,Active
+S=C(NCCc1ccc2c(c1)OCO2)Nc1ccc(Br)cn1,CHEMBL114559_active,HIVRT,Active
+COC(=O)CCC/C=C(/c1ccc(C#N)cc1)c1cc(C)c2onc(OC)c2c1,CHEMBL215724_active,HIVRT,Active
+O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,CHEMBL297453_active,HIVRT,Active
+CC(C)Nc1ccnnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,CHEMBL121881_active,HIVRT,Active
+CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cnc[nH]3)nc21,CHEMBL358555_active,HIVRT,Active
+CN1C(=O)c2cccnc2C(C2CC2)c2cc(Cl)cnc21,CHEMBL281968_active,HIVRT,Active
+Cc1nc(CCCCCOC(=O)c2ccccc2)n2nc(Cl)ccc12,CHEMBL338339_active,HIVRT,Active
+S=C(NCc1ccccn1)Nc1ccc(Br)cn1,CHEMBL40576_active,HIVRT,Active
+CCN1c2ncccc2C(=O)Nc2c(C3OCCCO3)cc(OC)nc21,CHEMBL145279_active,HIVRT,Active
+CCCn1cnc2c(ncn2[C@@H]2O[C@H](COC)[C@H](OP(C)(=O)O)C2OC)c1=S,CHEMBL1160249_active,HIVRT,Active
+O=C1c2ccccc2[C@H]2SCCN1c1ccccc12,CHEMBL351375_active,HIVRT,Active
+O=C1c2ccccc2C2(c3c4ccccc4cc4ccccc34)SCCN12,CHEMBL83362_active,HIVRT,Active
+O=C1c2ccccc2C2(c3cccc4c3CCC4)SCCN12,CHEMBL314884_active,HIVRT,Active
+COc1cc(OC)c2c(c1)OCC(OC(=O)c1cc(O)c(O)c(O)c1)C2,CHEMBL151791_active,HIVRT,Active
+S=C(NCCC1=CCCCC1)Nc1nccs1,CHEMBL146770_active,HIVRT,Active

Sanitized/Actives/actives_table_HS90A_sanitized.csv

@@ -0,0 +1,89 @@
+SMILES,Molecule Name,Target Name,Type
+CO[C@H]1C[C@H](C)Cc2cc(ccc2O)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O,CHEMBL512489_active,HS90A,Active
+COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C,CHEMBL467399_active,HS90A,Active
+CO[C@H]1/C=C\C=C(/C)C(=O)Nc2ccc(O)c(c2)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O,CHEMBL511439_active,HS90A,Active
+C[C@@H]1C[C@@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1,CHEMBL453386_active,HS90A,Active
+C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O,CHEMBL109480_active,HS90A,Active
+CO[C@H]1C[C@H](C)Cc2cccc(c2)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O,CHEMBL469932_active,HS90A,Active
+CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O,CHEMBL339231_active,HS90A,Active
+CCOc1ccc(-c2snnc2-c2cc(Cl)c(O)cc2O)cc1,CHEMBL517583_active,HS90A,Active
+CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,CHEMBL252164_active,HS90A,Active
+CO[C@H]1/C=C\C=C(/C)C(=O)Nc2cc(O)c(N)c(c2O)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O,CHEMBL209356_active,HS90A,Active
+COc1ccc(-c2snnc2-c2cc(Cl)c(O)cc2O)cc1,CHEMBL454733_active,HS90A,Active
+C=CCNc1c(O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)N2,CHEMBL377559_active,HS90A,Active
+Cc1ccc(-c2snnc2-c2cc(Cl)c(O)cc2O)cc1,CHEMBL457042_active,HS90A,Active
+C=CCNC1=C2C[C@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H](OC(N)=O)[C@H](OC)/C=C/C=C(/C)C(=O)NC(=CC1=O)C2=O,CHEMBL378352_active,HS90A,Active
+C#CCCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21,CHEMBL365159_active,HS90A,Active
+COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O,CHEMBL278315_active,HS90A,Active
+CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1,CHEMBL365617_active,HS90A,Active
+CCOP(=O)(CCn1c(Sc2nc3cncc(Br)c3s2)nc2c(N)ncnc21)OCC,CHEMBL212133_active,HS90A,Active
+C#CCCCn1c(Sc2cc(OC)ccc2I)nc2c(N)ncnc21,CHEMBL191635_active,HS90A,Active
+CCOP(=O)(CCn1c(Sc2nc3cncc(Cl)c3s2)nc2c(N)ncnc21)OCC,CHEMBL212850_active,HS90A,Active
+CCOP(=O)(CCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21)OCC,CHEMBL377371_active,HS90A,Active
+Oc1cc(O)c(-c2noc3ccc(NCCN4CCOCC4)cc23)cc1Cl,CHEMBL404630_active,HS90A,Active
+COc1ccc(-c2snnc2-c2cc(Cl)c(O)cc2O)cc1OC,CHEMBL515048_active,HS90A,Active
+CC(C)(C)CNCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21,CHEMBL215657_active,HS90A,Active
+CNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1,CHEMBL424811_active,HS90A,Active
+Oc1cc(O)c(-c2noc3ccc(NCCN4CCOCC4)cc23)cc1Br,CHEMBL254875_active,HS90A,Active
+CCOc1ccc(-c2snnc2-c2cc(CC)c(O)cc2O)cc1,CHEMBL514748_active,HS90A,Active
+CO[C@H]1C[C@H](C)Cc2cc(cc(Cl)c2O)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O,CHEMBL511618_active,HS90A,Active
+COc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)n[nH]c2C(N)=O)cc1,CHEMBL366215_active,HS90A,Active
+CC(C)NCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21,CHEMBL200102_active,HS90A,Active
+Oc1ccc2c(-c3cc(Cl)c(O)cc3O)noc2c1,CHEMBL362307_active,HS90A,Active
+COc1ccc(-c2c(C)n[nH]c2-c2cc(Br)c(O)cc2O)cc1,CHEMBL364968_active,HS90A,Active
+CCNC(=O)c1[nH]nc(-c2cc(Br)c(O)cc2O)c1-c1ccc(OC)cc1,CHEMBL190182_active,HS90A,Active
+C#CCCCn1c(Sc2cc(OC)ccc2Br)nc2c(N)ncnc21,CHEMBL192145_active,HS90A,Active
+C#CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)nc(F)nc21,CHEMBL193282_active,HS90A,Active
+CC(=O)OCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21,CHEMBL212076_active,HS90A,Active
+N#CCCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21,CHEMBL385927_active,HS90A,Active
+C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O,CHEMBL338987_active,HS90A,Active
+Nc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CCNC1CC1,CHEMBL215947_active,HS90A,Active
+COc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)n[nH]c2C(=O)NC(C)C)cc1,CHEMBL365700_active,HS90A,Active
+CC(=O)OCCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21,CHEMBL377631_active,HS90A,Active
+CC(C)(C)NCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21,CHEMBL384763_active,HS90A,Active
+CCc1cc(-c2[nH]nc(C)c2-c2cccc3c2OCCO3)c(O)cc1O,CHEMBL204734_active,HS90A,Active
+Nc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CCN1CCOCC1,CHEMBL378338_active,HS90A,Active
+CC(=O)OCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21,CHEMBL448474_active,HS90A,Active
+Nc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CCCO,CHEMBL379544_active,HS90A,Active
+Nc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CCCCO,CHEMBL379641_active,HS90A,Active
+CC(C)(C)NCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21,CHEMBL211528_active,HS90A,Active
+COc1ccc(-c2c(C)n[nH]c2-c2cc(Cl)c(O)cc2O)cc1,CHEMBL371380_active,HS90A,Active
+C#CCCCn1c(Sc2cc(OC)ccc2OC)nc2c(N)ncnc21,CHEMBL273986_active,HS90A,Active
+COc1cc(Sc2nc3c(N)nc(F)nc3n2CCOC(C)C)c(Cl)c(OC)c1OC,CHEMBL191786_active,HS90A,Active
+C#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)nc(F)nc21,CHEMBL112953_active,HS90A,Active
+CC(=O)OCCCn1c(Sc2nc3cncc(Cl)c3s2)nc2c(N)ncnc21,CHEMBL377024_active,HS90A,Active
+CC(C)NCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21,CHEMBL386780_active,HS90A,Active
+CCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21,CHEMBL213262_active,HS90A,Active
+C#CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)ncnc21,CHEMBL192647_active,HS90A,Active
+CCCCn1c(Sc2nc3cccc(OC)c3s2)nc2c(N)ncnc21,CHEMBL386399_active,HS90A,Active
+Oc1ccc2c(-c3cc(Br)c(O)cc3O)noc2c1,CHEMBL361078_active,HS90A,Active
+CCCCn1c(Sc2nc3cccc(F)c3s2)nc2c(N)ncnc21,CHEMBL213801_active,HS90A,Active
+CCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21,CHEMBL438613_active,HS90A,Active
+C=CCNC1=C2C[C@H](C)C[C@H](OC)[C@@H](O)[C@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O,CHEMBL368483_active,HS90A,Active
+C#CCCCn1c(Sc2cc(OC)ccc2Cl)nc2c(N)ncnc21,CHEMBL192062_active,HS90A,Active
+Cc1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc2c(c1)OCCO2,CHEMBL191074_active,HS90A,Active
+CCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21,CHEMBL379345_active,HS90A,Active
+CC(=O)c1ccc(NC(=O)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)cc1,CHEMBL200469_active,HS90A,Active
+CCCCn1c(Sc2nc3cncc(Cl)c3s2)nc2c(N)ncnc21,CHEMBL377958_active,HS90A,Active
+CCc1cc(-c2n[nH]cc2-c2c[nH]cn2)c(O)cc1O,CHEMBL360563_active,HS90A,Active
+CCc1cc(-c2n[nH]c(C)c2-c2ccc3c(c2)OCCO3)c(O)cc1O,CHEMBL399530_active,HS90A,Active
+CCCCn1c(Sc2nc3cccc(C)c3s2)nc2c(N)ncnc21,CHEMBL386499_active,HS90A,Active
+Nc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CCO,CHEMBL209522_active,HS90A,Active
+CCCCn1c(Sc2nc3cccc(Br)c3s2)nc2c(N)ncnc21,CHEMBL386882_active,HS90A,Active
+CCCCn1c(Sc2nc3cncc(Br)c3s2)nc2c(N)ncnc21,CHEMBL377045_active,HS90A,Active
+C=CCNc1c(O)cc2nc3oc2c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C\3C,CHEMBL377782_active,HS90A,Active
+NS(=O)(=O)c1ccc(CNC(=O)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)cc1,CHEMBL200255_active,HS90A,Active
+Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCCc1cn(CCCO)nn1,CHEMBL1213898_active,HS90A,Active
+COc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)n[nH]c2C(=O)O)cc1,CHEMBL426446_active,HS90A,Active
+Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCCCc1cn(CCCO)nn1,CHEMBL1213899_active,HS90A,Active
+O=S(=O)(Nc1ccc(O)c(-c2c(O)ccc3ccccc23)c1)c1cccs1,CHEMBL200628_active,HS90A,Active
+CS(=O)(=O)c1ccc(CN2CCN(c3c[nH]nc3-c3cc(Br)c(O)cc3O)CC2)cc1,CHEMBL207307_active,HS90A,Active
+Oc1cc(O)c(-c2n[nH]cc2N2CCN(Cc3ccccc3)CC2)cc1Cl,CHEMBL251974_active,HS90A,Active
+CCc1cc(-c2n[nH]c(C(=O)O)c2-c2ccc3c(c2)OCO3)c(O)cc1O,CHEMBL178130_active,HS90A,Active
+O=S(=O)(Nc1ccc(O)c(-c2c(O)ccc3ccccc23)c1)c1cc(Cl)ccc1Cl,CHEMBL371915_active,HS90A,Active
+CCCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21,CHEMBL438068_active,HS90A,Active
+CS(=O)(=O)c1ccc(CN2CCN(c3c[nH]nc3-c3cc(Cl)c(O)cc3O)CC2)cc1,CHEMBL208239_active,HS90A,Active
+CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCF)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O,CHEMBL421647_active,HS90A,Active
+CN1CCN(c2ccc3onc(-c4cc(Cl)c(O)cc4O)c3c2)CC1,CHEMBL402712_active,HS90A,Active
+CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)ncnc21,CHEMBL191268_active,HS90A,Active
+C#CCCCn1c(Sc2cccc(OC)c2)nc2c(N)ncnc21,CHEMBL191241_active,HS90A,Active

Sanitized/Actives/actives_table_ITAL_sanitized.csv

@@ -0,0 +1,139 @@
+SMILES,Molecule Name,Target Name,Type
+COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c(C(F)(F)F)c1C(F)(F)F,CHEMBL336789_active,ITAL,Active
+CN1CCC(Nc2cccc(Sc3ccc(/C=C/C(=O)N4CCOCC4)c(C(F)(F)F)c3C(F)(F)F)c2)CC1,CHEMBL520731_active,ITAL,Active
+O=C(O)C1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(C(F)(F)F)c2C(F)(F)F)CC1,CHEMBL337562_active,ITAL,Active
+CN1C2CCC1CC(Nc1cccc(Sc3ccc(/C=C/C(=O)N4CCOCC4)c(C(F)(F)F)c3C(F)(F)F)c1)C2,CHEMBL444773_active,ITAL,Active
+O=C(NC[C@H](NC(=O)c1c(Cl)cc(CCC(O)c2cccc(O)c2)cc1Cl)C(=O)O)c1cccs1,CHEMBL1221918_active,ITAL,Active
+Nc1cccc(Sc2ccc(/C=C/C(=O)N3CCOCC3)c(C(F)(F)F)c2C(F)(F)F)c1,CHEMBL478464_active,ITAL,Active
+CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1nc3cccc(C(=O)O)c3s1)C[C@H]2c1ccc(C#N)cc1,CHEMBL1094128_active,ITAL,Active
+CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(-c3nnn[nH]3)cn1)C[C@H]2c1ccc(C#N)cc1,CHEMBL1098727_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2ccccc2OC2CCNCC2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,CHEMBL521708_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2cccc(OC3CCSCC3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,CHEMBL496945_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2ccccc2OC2CCOCC2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,CHEMBL497978_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2ccccc2OCc2cccnc2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,CHEMBL487705_active,ITAL,Active
+CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)O)cn1)C[C@H]2c1ccc(C#N)cc1,CHEMBL1098726_active,ITAL,Active
+CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(C(=O)c1ccc3ncccc3c1)C[C@H]2c1ccc(C#N)cc1,CHEMBL262911_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2ccccc2OCc2ccncc2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,CHEMBL524347_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2cccc(OC3CCNCC3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,CHEMBL495906_active,ITAL,Active
+Cn1ccc2cc(Sc3ccc(/C=C/C(=O)N4CCC(C(=O)O)CC4)c(Cl)c3Cl)ccc21,CHEMBL138185_active,ITAL,Active
+CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1nc3cc(C(=O)O)ccc3o1)C[C@H]2c1ccc(C#N)cc1,CHEMBL1094127_active,ITAL,Active
+O=C(O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)C1,CHEMBL369143_active,ITAL,Active
+O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3o1)C2)C(=O)O)c1cccs1,CHEMBL1222290_active,ITAL,Active
+CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ncc(C(=O)O)s1)C[C@H]2c1ccc(C#N)cc1,CHEMBL1096088_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2cccc(NC3CCOCC3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,CHEMBL489362_active,ITAL,Active
+CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCCCN2CCCC2=O)c(Cl)c1Cl,CHEMBL367648_active,ITAL,Active
+CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)N2CCCC(C(=O)O)C2)c(Cl)c1Cl,CHEMBL262793_active,ITAL,Active
+CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(Cc1ccc3ncccc3c1)C[C@H]2c1ccc(C#N)cc1,CHEMBL215170_active,ITAL,Active
+CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(Cl)c2Cl)CC1,CHEMBL341999_active,ITAL,Active
+CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCCCC(=O)O)c(Cl)c1Cl,CHEMBL367244_active,ITAL,Active
+CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CNCC2c1ccc(C#N)cc1,CHEMBL385056_active,ITAL,Active
+CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1cc(C(=O)O)ncn1)C[C@H]2c1ccc(C#N)cc1,CHEMBL1098760_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2ccccc2OC2CCCCC2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,CHEMBL496314_active,ITAL,Active
+O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O)c1cccs1,CHEMBL1222288_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2ccccc2OCc2c[nH]cn2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,CHEMBL495518_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2ccccc2OCc2ccccn2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,CHEMBL521385_active,ITAL,Active
+C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)CCCO)n21,CHEMBL187820_active,ITAL,Active
+Cc1ccc(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)c4cccs4)C(=O)O)c3Cl)C2)cc1,CHEMBL1221972_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2ccccc2OCc2cccs2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,CHEMBL496106_active,ITAL,Active
+CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ncc(C(=O)O)cn1)C[C@H]2c1ccc(C#N)cc1,CHEMBL1097733_active,ITAL,Active
+CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(S(=O)(=O)c1ccc(C(=O)O)cc1)C[C@H]2c1ccc(C#N)cc1,CHEMBL384643_active,ITAL,Active
+CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C#N)nc1)C[C@H]2c1ccc(C#N)cc1,CHEMBL1094753_active,ITAL,Active
+O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3c(c1)OCC3)C2)C(=O)O)c1cccs1,CHEMBL1222289_active,ITAL,Active
+CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)O)nn1)C[C@H]2c1ccc(C#N)cc1,CHEMBL1096053_active,ITAL,Active
+O=C(NCCCN1CCCC1=O)C1CC1c1ccc(Sc2ccccc2N2CCOCC2)c(C(F)(F)F)c1,CHEMBL368143_active,ITAL,Active
+CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(Cc1ccccc1)C[C@H]2c1ccc(C#N)cc1,CHEMBL538156_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2cccc(NC3CCC3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,CHEMBL477593_active,ITAL,Active
+CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1cnc(C(=O)O)cn1)C[C@H]2c1ccc(C#N)cc1,CHEMBL1098071_active,ITAL,Active
+CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCOC(c3nn[nH]n3)C2)cc1[N+](=O)[O-],CHEMBL330443_active,ITAL,Active
+CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4[nH]ccc4c3)c(Cl)c2)CC1,CHEMBL19913_active,ITAL,Active
+CC(C)c1ccccc1Sc1ccc(-c2cc(N3CCCC(c4nn[nH]n4)C3)ncn2)cc1C(F)(F)F,CHEMBL180412_active,ITAL,Active
+CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@@]1(C)Cc1ccc(Br)cc1,CHEMBL367808_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2ccccc2OCc2ccccc2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,CHEMBL500111_active,ITAL,Active
+CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCC(=O)N(C/C=C/c2ccncc2)[C@@H](CC(C)C)C1=O,CHEMBL181297_active,ITAL,Active
+CNC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3C(C)C)c([N+](=O)[O-])c2)CC1,CHEMBL317409_active,ITAL,Active
+O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)/C=C/c1ccco1)C2)C(=O)O)c1cccs1,CHEMBL1221919_active,ITAL,Active
+CC(C)c1ccccc1Sc1ccc(-c2ccnc(N3CCC[C@H]3C(=O)O)c2)cc1C(F)(F)F,CHEMBL183598_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2cccc(NC3CCCCC3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,CHEMBL478216_active,ITAL,Active
+O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O)c1ccccc1,CHEMBL1222132_active,ITAL,Active
+CC(C)c1ccccc1Sc1ccc(-c2ccnc(N3CCCC(C(=O)O)C3)c2)cc1C(F)(F)F,CHEMBL181197_active,ITAL,Active
+O=C(O)C1CCCN(c2cc(-c3ccc(Sc4ccc5c(c4)OCCO5)c(C(F)(F)F)c3)ccn2)C1,CHEMBL182377_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2ccc3c(c2)OCCO3)c(C(F)(F)F)c1)N1CCOCC1,CHEMBL136191_active,ITAL,Active
+O=C(NCCCN1CCCC1=O)C1CC1c1ccc(Sc2ccccc2N2CCCC2)c(C(F)(F)F)c1,CHEMBL368837_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2cccc(OC3CCOCC3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,CHEMBL497358_active,ITAL,Active
+CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nncn21,CHEMBL188721_active,ITAL,Active
+CC(=O)N1CCN(C(=O)/C=C/C2=CCC(Sc3ccccc3C(C)C)C([N+](=O)[O-])=C2)CC1,CHEMBL116785_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2cccc(NC3CCCC3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,CHEMBL515964_active,ITAL,Active
+CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)OC)N(Cc4ccc(O)c(OC)c4)C(=O)O3)[C@H]21,CHEMBL314245_active,ITAL,Active
+C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCCCC3)n21,CHEMBL363505_active,ITAL,Active
+C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCNCC3)n21,CHEMBL361674_active,ITAL,Active
+CC(C)c1ccccc1Sc1ccc(-c2ccnc(N3CCC(c4nn[nH]n4)CC3)c2)cc1C(F)(F)F,CHEMBL182447_active,ITAL,Active
+O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O)c1ccco1,CHEMBL1222133_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2cccc(OCc3ccncc3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,CHEMBL501430_active,ITAL,Active
+CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCC3(CC2)OCCO3)cc1[N+](=O)[O-],CHEMBL328643_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2ccccc2OC2CCSCC2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,CHEMBL496738_active,ITAL,Active
+CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccnc(C(=O)O)c1)C[C@H]2c1ccc(C#N)cc1,CHEMBL1094116_active,ITAL,Active
+CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1nc(C(=O)O)co1)C[C@H]2c1ccc(C#N)cc1,CHEMBL1095137_active,ITAL,Active
+CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(=O)CC2)cc1[N+](=O)[O-],CHEMBL98997_active,ITAL,Active
+CC(=O)N1CCN(c2nc(-c3ccc(Sc4ccccc4C(C)C)c(C(F)(F)F)c3)cs2)CC1,CHEMBL362178_active,ITAL,Active
+CC(=O)N1CCN(c2nc(-c3ccc(Sc4ccccc4C(C)C)c(C(F)(F)F)c3)co2)CC1,CHEMBL361628_active,ITAL,Active
+CC(=O)N1CCN(c2cc(-c3ccc(Sc4ccccc4C(C)C)c(C(F)(F)F)c3)ncn2)CC1,CHEMBL182333_active,ITAL,Active
+CC(=O)N1CCN(c2cc(-c3ccc(Sc4ccccc4C(C)C)c(C(F)(F)F)c3)ccn2)CC1,CHEMBL182738_active,ITAL,Active
+CC(=O)N1CCN(c2cc(-c3ccc(Sc4ccc5c(c4)OCCO5)c(C(F)(F)F)c3)ccn2)CC1,CHEMBL182384_active,ITAL,Active
+CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C#N)cc1)C[C@H]2c1ccc(C#N)cc1,CHEMBL1096040_active,ITAL,Active
+CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccncc3)CC2)cc1[N+](=O)[O-],CHEMBL100372_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2cccc(OCc3c[nH]cn3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,CHEMBL496105_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2cccc(OCc3cccnc3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,CHEMBL501166_active,ITAL,Active
+CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCC(=O)N(Cc2cnc3ccccc3c2)[C@@H](CC(C)C)C1=O,CHEMBL446435_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2cccc(OCc3ccccn3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,CHEMBL487496_active,ITAL,Active
+CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1cnc2ccccc2c1,CHEMBL359425_active,ITAL,Active
+CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3cccc4ccn(C)c34)c(Cl)c2)CC1,CHEMBL19634_active,ITAL,Active
+CC(C)c1ccccc1Sc1ccc(-c2cc(N3CCOCC3)ncn2)cc1C(F)(F)F,CHEMBL360082_active,ITAL,Active
+O=C1[C@@H]2C[C@H](OCc3cccc(-c4ccc(Br)cc4)c3)CN2C(=O)N1c1cc(Cl)cc(Cl)c1,CHEMBL183023_active,ITAL,Active
+CC(C)c1ccccc1Sc1ccc(-c2cc(N3CCCC(C(=O)O)C3)ncn2)cc1C(F)(F)F,CHEMBL183247_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2ccccc2CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(Cl)c1)N1CCOCC1,CHEMBL262940_active,ITAL,Active
+CC(C)c1ccccc1Sc1ccc(-c2cc(N3CCC(c4nn[nH]n4)CC3)ncn2)cc1C(F)(F)F,CHEMBL183680_active,ITAL,Active
+NC(=O)C[C@H](NC(=O)c1c(F)cccc1Cl)C(=O)O,CHEMBL418328_active,ITAL,Active
+CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1ccc2ncccc2c1,CHEMBL148363_active,ITAL,Active
+CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nnnn21,CHEMBL187383_active,ITAL,Active
+CC(=O)N[C@@H]1CCN(c2cc(-c3ccc(Sc4ccc5c(c4)OCCO5)c(C(F)(F)F)c3)ccn2)C1,CHEMBL183295_active,ITAL,Active
+CC(C)c1ccccc1SC1=CC=C(/C=C/C(=O)N2CCC(C(=O)O)CC2)C(F)C1F,CHEMBL336265_active,ITAL,Active
+CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCO4)c(Cl)c2)CC1,CHEMBL19461_active,ITAL,Active
+CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CC=CC2C(=O)O)cc1C(F)(F)F,CHEMBL99095_active,ITAL,Active
+O=C(N[C@@H](Cc1c[nH]cn1)C(=O)O)c1c(F)cccc1Cl,CHEMBL292064_active,ITAL,Active
+CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCC(=O)N(c2ccc3ncccc3c2)[C@@H](CC(C)C)C1=O,CHEMBL178701_active,ITAL,Active
+Clc1ccc(Sc2ccccc2NCCCN2CCOCC2)c(Cl)c1,CHEMBL131013_active,ITAL,Active
+CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4cc[nH]c4c3)c(Cl)c2)CC1,CHEMBL281369_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2ccccc2CN2CCOCC2)c(Cl)c1)N1CCOCC1,CHEMBL130468_active,ITAL,Active
+CC(C)c1ccccc1Sc1ccc(-c2cc(N3CC[C@@H](O)C3)ncn2)cc1C(F)(F)F,CHEMBL368031_active,ITAL,Active
+COc1ccccc1Sc1ccc(-c2ccnc(N3CCCN(C(C)=O)CC3)c2)cc1C(F)(F)F,CHEMBL182952_active,ITAL,Active
+CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4ccc5c(c4)OCO5)C(=O)O3)[C@H]21,CHEMBL82236_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1)NCCCN1CCCC1=O,CHEMBL422802_active,ITAL,Active
+N#Cc1ccc(-c2cccc(CN[C@H]3C[C@H]4C(=O)N(c5cc(Cl)cc(Cl)c5)C(=O)N4C3)c2)cc1,CHEMBL433558_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2ccccc2NCCCN2CCOCC2)c(Cl)c1)N1CCOCC1,CHEMBL424446_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2ccccc2/C=C/C(=O)N2CCOCC2)c(Cl)c1)N1CCOCC1,CHEMBL338870_active,ITAL,Active
+CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,CHEMBL455056_active,ITAL,Active
+CN1CCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)cc2C(F)(F)F)CC1,CHEMBL176415_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2cccc(OCc3ccccc3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,CHEMBL487291_active,ITAL,Active
+O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1c(F)cccc1Cl,CHEMBL302644_active,ITAL,Active
+O=C1[C@@H]2C[C@H](SCc3cccc(-c4ccc(Br)cc4)c3)CN2C(=O)N1c1cc(Cl)cc(Cl)c1,CHEMBL182218_active,ITAL,Active
+O=C(O)C1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c3ccccc23)CC1,CHEMBL140361_active,ITAL,Active
+CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)C1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4C(C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,CHEMBL479922_active,ITAL,Active
+CC(=O)N1CCCN(c2cc(-c3ccc(Sc4ccc5c(c4)OCCO5)c(C(F)(F)F)c3)ccn2)CC1,CHEMBL360249_active,ITAL,Active
+O=CN1CCN(Cc2ccccc2Sc2ccc(/C=C/C(=O)N3CCOCC3)cc2Cl)CC1,CHEMBL128109_active,ITAL,Active
+O=C1[C@@H]2C[C@H](Oc3ccc(-c4ccc(Br)cc4)cc3)CN2C(=O)N1c1cc(Cl)cc(Cl)c1,CHEMBL359926_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2cccc(OC3CCCCC3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,CHEMBL524292_active,ITAL,Active
+O=C(N[C@@H](CNC(=O)C1CCCCC1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2,CHEMBL1222131_active,ITAL,Active
+CCOc1c(Sc2ccc(/C=C/C(=O)N3CCN(C(C)=O)CC3)cc2Cl)cc(Cl)c2cccnc12,CHEMBL19712_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2ccc(Cl)cc2Cl)c(Cl)c1)NCCCCCCO,CHEMBL131466_active,ITAL,Active
+CC(=O)NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O,CHEMBL1222024_active,ITAL,Active
+CCN(C)c1cc(-c2ccc(Sc3ccccc3C(C)C)c(C(F)(F)F)c2)ncn1,CHEMBL183770_active,ITAL,Active
+CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1ccccc1,CHEMBL357881_active,ITAL,Active
+O=C(/C=C/c1ccc(Sc2ccc(Cl)cc2Cl)c(Cl)c1)N1CCN(c2ccccn2)CC1,CHEMBL129929_active,ITAL,Active
+CC(C)c1ccccc1Sc1ccc(-c2cc(NCCCn3ccnc3)ncn2)cc1C(F)(F)F,CHEMBL183139_active,ITAL,Active
+CC1(Cc2ccccc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ccccc21,CHEMBL434540_active,ITAL,Active
+CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3cc4[nH]c(O)nc4cc3Cl)c(Cl)c2)CC1,CHEMBL281334_active,ITAL,Active
+CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCC(=O)N(Cc2ccc(N(C)C)cc2)[C@@H](CC(C)C)C1=O,CHEMBL179286_active,ITAL,Active
+O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2,CHEMBL1222227_active,ITAL,Active
+CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCC(=O)N(CCc2cnc3ccccc3c2)[C@@H](CC(C)C)C1=O,CHEMBL440377_active,ITAL,Active
+O=C(/C=C/c1ccccc1Sc1ccc(Cl)cc1Cl)NCCCn1ccnc1,CHEMBL127552_active,ITAL,Active
+CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1ccncc1,CHEMBL356393_active,ITAL,Active

Sanitized/Actives/actives_table_KIF11_sanitized.csv

@@ -0,0 +1,117 @@
+SMILES,Molecule Name,Target Name,Type
+CC(=O)C1=NN(c2cc(C)ccc2F)C[C@@]1(CCCN(C)C)c1ccccc1,CHEMBL247044_active,KIF11,Active
+CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN1CCOCC1)c1ccccc1,CHEMBL398478_active,KIF11,Active
+N[C@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1)C1CC1,CHEMBL206115_active,KIF11,Active
+CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN)c1ccccc1,CHEMBL250127_active,KIF11,Active
+CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(C[C@H](F)CN)c1ccccc1,CHEMBL400042_active,KIF11,Active
+CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN)c1ccccc1,CHEMBL241754_active,KIF11,Active
+CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN1CCC(=O)N(C)CC1)c1ccccc1,CHEMBL251142_active,KIF11,Active
+CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CC[C@H](F)C1)c1ccccc1,CHEMBL240704_active,KIF11,Active
+CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CC2CCC1C2)c1ccccc1,CHEMBL398396_active,KIF11,Active
+CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1C[C@H]2C[C@@H]1CO2)c1ccccc1,CHEMBL240497_active,KIF11,Active
+CC(=O)C1=NN2c3cc(Cl)ccc3OC[C@H]2[C@@]1(CCCN1CCN(C(C)=O)CC1)c1ccccc1,CHEMBL250126_active,KIF11,Active
+CC(=O)C1=NN2c3cc(C)ccc3OC[C@H]2[C@@]1(CCCN1CCOCC1)c1ccccc1,CHEMBL399378_active,KIF11,Active
+CC(=O)C1=NN2c3cc(Cl)ccc3OC[C@H]2[C@@]1(CCCN(C)C)c1ccccc1,CHEMBL429553_active,KIF11,Active
+Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1F,CHEMBL436624_active,KIF11,Active
+CCCC(=O)N1CCc2c([nH]c3ccc(C)cc23)C1c1c[nH]c2ccccc12,CHEMBL1163881_active,KIF11,Active
+CC(C)[C@H](N)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1,CHEMBL381526_active,KIF11,Active
+CC(=O)C1=NN(c2cc(F)ccc2F)CC1(CCCN1CC2CC1CO2)c1ccccc1,CHEMBL246603_active,KIF11,Active
+CC(C)(C)[C@H](O)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1,CHEMBL262736_active,KIF11,Active
+CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CCCC1)c1ccccc1,CHEMBL427688_active,KIF11,Active
+CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN(C)C)c1ccccc1,CHEMBL392148_active,KIF11,Active
+CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN1CCNC(=O)CC1)c1ccccc1,CHEMBL438876_active,KIF11,Active
+CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN1CCN(C(C)=O)CC1)c1ccccc1,CHEMBL250125_active,KIF11,Active
+CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN(C)C)c1ccccc1,CHEMBL250328_active,KIF11,Active
+CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CC(F)C1)c1ccccc1,CHEMBL240498_active,KIF11,Active
+CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CCOCC1)c1ccccc1,CHEMBL239415_active,KIF11,Active
+CC(=O)C1=NN2c3cc(Cl)ccc3OC[C@H]2C1(CCCN1CCOCC1)c1ccccc1,CHEMBL250533_active,KIF11,Active
+O=C1CCc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N1,CHEMBL1222153_active,KIF11,Active
+N[C@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC1,CHEMBL204459_active,KIF11,Active
+CC(=O)C1=NN(c2cc(C)ccc2F)CC1(CCCN1CCN(C(C)=O)CC1)c1ccccc1,CHEMBL443490_active,KIF11,Active
+CC(C)c1ccc2c(c1)[C@H]1O[C@@H](CNS(=O)(=O)CCCN(C)C)CC[C@H]1[C@H](c1ccccc1)N2,CHEMBL1084143_active,KIF11,Active
+CN(C)CCS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1,CHEMBL1096003_active,KIF11,Active
+CC(=O)C1=NN(c2cc(F)ccc2F)CC1(CCCN(C)C)c1ccccc1,CHEMBL246604_active,KIF11,Active
+CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CCCN)c1ccccc1,CHEMBL395332_active,KIF11,Active
+CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CCNCC1,CHEMBL205437_active,KIF11,Active
+CC(=O)N1CCN(CCC[C@@]2(c3ccccc3)CC(c3cc(F)ccc3F)=NN2C(C)=O)CC1,CHEMBL239414_active,KIF11,Active
+O=C([C@@H](O)C1CC1)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1,CHEMBL377596_active,KIF11,Active
+CC(=O)C1=NN(c2cc(F)ccc2F)C[C@@]1(CCCN1CCN(C(C)=O)CC1)c1ccccc1,CHEMBL249882_active,KIF11,Active
+CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Br)cc(F)c1N[C@H]2c1ccccc1,CHEMBL1082248_active,KIF11,Active
+NS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1F,CHEMBL243669_active,KIF11,Active
+CC(=O)C1=NN(c2cc(F)ccc2F)CC1(CCCN1CCN(C(C)=O)CC1)c1ccccc1,CHEMBL248400_active,KIF11,Active
+CC(=O)C1=NN(c2cc(F)ccc2F)CC1(CCCN1CCCC1)c1ccccc1,CHEMBL246422_active,KIF11,Active
+CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CCC(F)(F)C1)c1ccccc1,CHEMBL400041_active,KIF11,Active
+CC(=O)C1=NN(c2cc(F)ccc2F)CC1(CCCN(C)Cc1cc(C)no1)c1ccccc1,CHEMBL246000_active,KIF11,Active
+CC(=O)C1=NN(c2cc(F)ccc2F)CC1(CCCN1CCOCC1)c1ccccc1,CHEMBL246001_active,KIF11,Active
+CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN1CCNCC1)c1ccccc1,CHEMBL401476_active,KIF11,Active
+CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(C)(C)C)ccc1N[C@H]2c1cccs1,CHEMBL1077227_active,KIF11,Active
+CC(=O)C1=NN(c2cc(F)ccc2F)CC1(CCCN1CC(F)C1)c1ccccc1,CHEMBL248244_active,KIF11,Active
+CN(C(=O)N1CC(c2cc(F)ccc2F)=CC1c1cccc(O)c1)C1CCNCC1,CHEMBL206249_active,KIF11,Active
+FC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](Cn3cncn3)CC[C@H]1[C@H](c1ccccc1)N2,CHEMBL1093088_active,KIF11,Active
+NS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1,CHEMBL390629_active,KIF11,Active
+NCCN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1,CHEMBL1163678_active,KIF11,Active
+NC(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1F,CHEMBL243668_active,KIF11,Active
+CCc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCN)C3c1cccc(O)c1,CHEMBL590124_active,KIF11,Active
+CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C3CC3)ccc1N[C@H]2c1ccccc1,CHEMBL1083836_active,KIF11,Active
+CC(=O)C1=NN(c2cc(F)ccc2F)CC1(CCCN1CCS(=O)(=O)CC1)c1ccccc1,CHEMBL401006_active,KIF11,Active
+NCCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)c1ccccc1,CHEMBL1093087_active,KIF11,Active
+Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCN)C3c1cccc(O)c1,CHEMBL590123_active,KIF11,Active
+CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1cccs1)N2,CHEMBL1078998_active,KIF11,Active
+NCCCC1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1C(=O)N1CCCC1,CHEMBL382790_active,KIF11,Active
+NS(=O)(=O)Nc1ccc(-c2ccc3c(c2)OC(F)(F)O3)cc1,CHEMBL242181_active,KIF11,Active
+NS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)c(F)c2)cn1,CHEMBL470767_active,KIF11,Active
+NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1c[nH]c2ccccc12,CHEMBL1164477_active,KIF11,Active
+CCC(c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN(C)C)C(=O)c1ccc(Br)cc1,CHEMBL1164552_active,KIF11,Active
+CC(=O)N1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@H]2c2ccccc2)CC1,CHEMBL208422_active,KIF11,Active
+Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc(N)cc1)C3c1cccc(O)c1,CHEMBL1163584_active,KIF11,Active
+CC(=O)N1CCc2c([nH]c3ccc(C)cc23)C1c1c[nH]c2ccccc12,CHEMBL1164373_active,KIF11,Active
+NCCCC1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1C(=O)N1CCC1,CHEMBL210264_active,KIF11,Active
+Cc1ccc(C(=O)N(CCCN)C(c2nn3c(Cl)ccc3c(=O)n2Cc2ccccc2)C2CC2)cc1,CHEMBL213184_active,KIF11,Active
+CCC(c1nn2c(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1,CHEMBL213686_active,KIF11,Active
+CCC(c1nn2c(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(Cl)cc1,CHEMBL209815_active,KIF11,Active
+Cc1ccc(C(=O)N(CCN)C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)cc1,CHEMBL1084431_active,KIF11,Active
+NS(=O)(=O)Nc1ccc(-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1,CHEMBL397673_active,KIF11,Active
+CCC(c1nn2ccc(Cl)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1,CHEMBL535161_active,KIF11,Active
+Nc1ccc(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2cccc(O)c2)cc1,CHEMBL1164476_active,KIF11,Active
+NCCCC1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1C(=O)N1CCCCC1,CHEMBL381985_active,KIF11,Active
+NCCCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(O)c3)N2C1=O,CHEMBL399296_active,KIF11,Active
+CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCNCc1ccccc1)c1ccccc1,CHEMBL207993_active,KIF11,Active
+Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCN1CCCCC1)C3c1cccc(O)c1,CHEMBL594458_active,KIF11,Active
+Cc1ccc(C(=O)N(CCCN)C(c2nn3ccc(Cl)c3c(=O)n2Cc2ccccc2)C2CC2)cc1,CHEMBL380294_active,KIF11,Active
+CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CC(C)CC2,CHEMBL388313_active,KIF11,Active
+CC1=C(C(=O)c2ccccc2)[C@@H](c2cccc(O)c2)NC(=S)N1C,CHEMBL522806_active,KIF11,Active
+CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCN1CC2C=CC1C2)c1ccccc1,CHEMBL378497_active,KIF11,Active
+CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccsc1)N2,CHEMBL1084115_active,KIF11,Active
+NCCCC1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1C(=O)N1CCOCC1,CHEMBL210741_active,KIF11,Active
+N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O,CHEMBL392695_active,KIF11,Active
+COc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1,CHEMBL392369_active,KIF11,Active
+CC1(C)CC(=O)C2=C(C1)NC(=S)NC2c1cccc(O)c1,CHEMBL394880_active,KIF11,Active
+CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@H]2c1cccc(O)c1,CHEMBL1213955_active,KIF11,Active
+N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(C(F)(F)F)cc1)C(=O)O,CHEMBL232133_active,KIF11,Active
+NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1C1CCCCC1,CHEMBL591330_active,KIF11,Active
+CC(C)(C)c1ccc2[nH]c3ccccc3c2c1,CHEMBL1170621_active,KIF11,Active
+FC(F)(F)c1ccc2c(c1)[nH]c1ccccc12,CHEMBL1173704_active,KIF11,Active
+CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccc(Cl)s1)N2,CHEMBL1084116_active,KIF11,Active
+CC(C)(C)c1ccc2c(c1)[nH]c1ccccc12,CHEMBL1173703_active,KIF11,Active
+Cc1ccc2c(c1C)CN(C(=O)N(C)C)CC2c1cccc(O)c1,CHEMBL380367_active,KIF11,Active
+CN(C)C(=O)N1Cc2cc(I)ccc2C(c2cccc(O)c2)C1,CHEMBL382364_active,KIF11,Active
+NS(=O)(=O)Nc1ccc(-c2ccc3c(c2)C(F)(F)OC(F)(F)O3)cc1,CHEMBL244329_active,KIF11,Active
+NC(=O)Nc1ccc(-c2ccc(C3(C(F)(F)F)N=N3)cc2)cc1,CHEMBL1222255_active,KIF11,Active
+CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCNC(=O)c1ccccn1)c1ccccc1,CHEMBL425420_active,KIF11,Active
+CC(C)(C)c1cccc(-c2ccncc2)c1,CHEMBL449439_active,KIF11,Active
+CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2,CHEMBL228369_active,KIF11,Active
+CC1(C)Oc2ccc(-c3ccc(NS(N)(=O)=O)cc3)cc2O1,CHEMBL242182_active,KIF11,Active
+CC1=C(C(=O)c2ccccc2)[C@H](c2cccc(O)c2)NC(=S)N1C,CHEMBL491384_active,KIF11,Active
+CSc1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1,CHEMBL561696_active,KIF11,Active
+CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1nccs1)N2,CHEMBL1084391_active,KIF11,Active
+O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCCC2)c1cccs1,CHEMBL390303_active,KIF11,Active
+CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCNC(=O)c1ncc[nH]1)c1ccccc1,CHEMBL209310_active,KIF11,Active
+CN(C)C(=O)N1Cc2c(ccc3c2OCC3)C(c2cccc(O)c2)C1,CHEMBL381794_active,KIF11,Active
+CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCNC(=O)c1c[nH]cn1)c1ccccc1,CHEMBL208864_active,KIF11,Active
+NS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)cn2)cc1,CHEMBL470776_active,KIF11,Active
+Oc1cccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2Cc2ccccc2)c1,CHEMBL1163892_active,KIF11,Active
+CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(O)c3)N2C1=O,CHEMBL252340_active,KIF11,Active
+O=C(CC1CCNCC1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1,CHEMBL590855_active,KIF11,Active
+CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCNC(=O)c1ccccc1)c1ccccc1,CHEMBL208346_active,KIF11,Active
+Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)C1CCCN(C)C1)C3c1cccc(O)c1,CHEMBL594459_active,KIF11,Active
+Cc1ccc(C(=O)N(CCC(N)=O)C(c2nn3c(Cl)ccc3c(=O)n2Cc2ccccc2)C2CC2)cc1,CHEMBL380186_active,KIF11,Active

Sanitized/Actives/actives_table_MK14_sanitized.csv

@@ -0,0 +1,579 @@
+SMILES,Molecule Name,Target Name,Type
+Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,CHEMBL103667_active,MK14,Active
+CNc1nc(Nc2cc(C(=O)NOC)ccc2C)c(C#N)c(N(C)CC(C)(C)C)n1,CHEMBL194813_active,MK14,Active
+Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(-c3ccccc3F)nncc2c1,CHEMBL1088796_active,MK14,Active
+CONC(=O)c1ccc(C)c(Nc2nc(N3CCCN(C)CC3)nc(N(C)CC(C)(C)C)c2C#N)c1,CHEMBL196741_active,MK14,Active
+Cc1ccc(C(=O)Nc2ccon2)cc1Nc1nc(N)nc(NC(C)C)c1C#N,CHEMBL197206_active,MK14,Active
+Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCn3ccnc3)c3ccccc23)cc1,CHEMBL336001_active,MK14,Active
+CC(C)(C)N1CCC(c2cc(-c3ccc(F)cc3F)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1,CHEMBL199679_active,MK14,Active
+Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3ccncc3)c3ccccc23)cc1,CHEMBL143134_active,MK14,Active
+O=C1NCc2c(-c3ccc(F)cc3Cl)cc(C3CCNCC3)cc2N1c1c(Cl)cccc1Cl,CHEMBL328614_active,MK14,Active
+O=C1NCc2c(-c3ccccc3Cl)cc(CN3CCNCC3)cc2N1c1c(Cl)cccc1Cl,CHEMBL97227_active,MK14,Active
+O=C1NCc2c(-c3ccc(F)cc3Cl)cc(OC3CCNCC3)cc2N1c1c(Cl)cccc1Cl,CHEMBL327959_active,MK14,Active
+C[C@H](Nc1cc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)ccn1)c1ccccc1,CHEMBL303144_active,MK14,Active
+C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)n1)c1ccccc1,CHEMBL305178_active,MK14,Active
+CC(C)(N)C(=O)NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1,CHEMBL270004_active,MK14,Active
+C[C@H](Nc1nccc(-c2cc(C3CCNCC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1,CHEMBL545353_active,MK14,Active
+Cc1ccc(C(=O)Nc2ccon2)cc1Nc1nc(N)nc(NC2CCCC2)c1C#N,CHEMBL197351_active,MK14,Active
+Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cn1,CHEMBL104991_active,MK14,Active
+Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ccccc3F)c2n(C)c1=O,CHEMBL1092013_active,MK14,Active
+O=c1ccc2c(-c3ccccc3Cl)nc(NC3CCNCC3)cc2n1-c1c(Cl)cccc1Cl,CHEMBL357598_active,MK14,Active
+CN(C)C(=O)C1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCC4CC4)n3)[nH]2)OC1,CHEMBL69319_active,MK14,Active
+Cc1ccc(C(=O)Nc2ccon2)cc1Nc1ncnc2c1cnn2-c1ccccc1,CHEMBL259922_active,MK14,Active
+CC[C@H](C)Nc1nncc2cc(-c3c(C)ccc4c(NC)noc34)ccc12,CHEMBL522689_active,MK14,Active
+CNc1noc2c(-c3ccc4c(N5CCOC[C@@H]5C)nncc4c3)c(Cl)ccc12,CHEMBL495118_active,MK14,Active
+CC1(C)C=C(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC(C)(C)N1,CHEMBL369989_active,MK14,Active
+CC(C1CC1)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1,CHEMBL318934_active,MK14,Active
+CC(C)(C)N1CCC(c2cc3c(ccc(=O)n3-c3c(Cl)cccc3Cl)c(-c3ccc(F)cc3Cl)n2)CC1,CHEMBL199291_active,MK14,Active
+Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CC[S+]([O-])CC3)c3ccccc23)cc1,CHEMBL142115_active,MK14,Active
+CN1C2CCC1CC(Nc1cc3c(ccc(=O)n3-c3c(Cl)cccc3Cl)c(-c3ccccc3Cl)n1)C2,CHEMBL142697_active,MK14,Active
+CN1C2CCC1CC(Nc1cc(-c3ccccc3Cl)c3c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC3)C2,CHEMBL142187_active,MK14,Active
+C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CCC3)n1)c1ccccc1,CHEMBL92082_active,MK14,Active
+O=C1NCc2c(-c3ccc(F)cc3Cl)cc(C3CCN(C4CCC4)CC3)cc2N1c1c(Cl)cccc1Cl,CHEMBL419140_active,MK14,Active
+CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NCc4ccccc4)c(C)c23)c1,CHEMBL437971_active,MK14,Active
+COc1ccccc1-c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12,CHEMBL378919_active,MK14,Active
+Cc1ccccc1-c1nncc2cc(-c3c(C)ccc4c(NC5CC5)noc34)ccc12,CHEMBL495084_active,MK14,Active
+CONC(=O)c1ccc(C)c(Nc2ncnc(NC3CCCC3)c2C#N)c1,CHEMBL274257_active,MK14,Active
+CCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cc(F)cc(N5CCOCC5)c4)ccc3C)c2c1C,CHEMBL262592_active,MK14,Active
+Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12,CHEMBL258895_active,MK14,Active
+O=c1ccc2c(-c3ccc(F)cc3Cl)cc(C3CC4CCC(C3)N4)cc2n1-c1c(Cl)cccc1Cl,CHEMBL199701_active,MK14,Active
+Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12,CHEMBL408150_active,MK14,Active
+C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl,CHEMBL514201_active,MK14,Active
+O=C1NCc2c(-c3ccccc3Cl)cc(NC3CCNCC3)cc2N1c1c(Cl)cccc1Cl,CHEMBL327987_active,MK14,Active
+COC[C@H](C)Nc1cc(-c2c(-c3ccccc3)nc3nc(N)ccn23)ccn1,CHEMBL119595_active,MK14,Active
+CN(C)CCN1CCN(c2nc(-c3ccccc3Cl)c3c(n2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1,CHEMBL211795_active,MK14,Active
+CN1C2CCC1CC(Nc1nc(-c3ccccc3Cl)c3c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC3)C2,CHEMBL212803_active,MK14,Active
+Cc1ccc2c(NC3CC3)noc2c1-c1ccc2c(NC(C)C)nncc2c1,CHEMBL495492_active,MK14,Active
+CNc1cc2c(ccc(=O)n2-c2c(F)cccc2F)c(-c2ccc(F)cc2F)n1,CHEMBL219796_active,MK14,Active
+Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3cccnc3)c3ccccc23)cc1,CHEMBL343227_active,MK14,Active
+O=C1NCc2nc(Sc3ccc(F)cc3F)c(N3CC4CC3CN4)cc2N1c1c(Cl)cccc1Cl,CHEMBL96305_active,MK14,Active
+CN(C)CCN1CCN(c2cc3c(nc2Sc2ccc(F)cc2F)CNC(=O)N3c2c(Cl)cccc2Cl)CC1,CHEMBL92814_active,MK14,Active
+COc1ccc(C#CCN(C)C)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12,CHEMBL199986_active,MK14,Active
+C[C@H](Nc1nccc(-c2cc(N3CCNCC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1,CHEMBL161276_active,MK14,Active
+C[C@H](Nc1nccc(-c2c(-c3ccccc3)nc3nc(N)ccn23)n1)c1ccccc1,CHEMBL331252_active,MK14,Active
+O=C1NCc2c(-c3ccc(F)cc3Cl)cc(C3CCN(CC4CCC4)CC3)cc2N1c1c(Cl)cccc1Cl,CHEMBL264627_active,MK14,Active
+Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(OC(C)C)nncc2c1,CHEMBL493670_active,MK14,Active
+Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(OC(C)C)cncc2c1,CHEMBL492266_active,MK14,Active
+CC(C)N1CCC(Nc2nc(-c3ccccc3Cl)c3c(n2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1,CHEMBL377979_active,MK14,Active
+Cc1ccc(NC(=O)c2ccnc(NC3CCC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL477190_active,MK14,Active
+COc1ccc(C(=O)NC2CCOCC2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc12,CHEMBL200040_active,MK14,Active
+COc1ccc(C(=O)NN2CCOCC2)cc1-c1n[nH]c2nc(Nc3ccc(F)cc3F)ccc12,CHEMBL512255_active,MK14,Active
+CC1(c2nnc3ccc(-c4ocnc4-c4ccc(F)cc4F)cn23)CC1,CHEMBL211628_active,MK14,Active
+Cc1ccc2c(NC3CC3)noc2c1-c1ccc2c(N3CCOC[C@@H]3C)nncc2c1,CHEMBL522877_active,MK14,Active
+O=C1CCc2ccccc2N1,CHEMBL388582_active,MK14,Active
+O=C1CCc2c(-c3ccc(F)cc3F)cc(C3CCNCC3)cc2N1c1c(Cl)cccc1Cl,CHEMBL564912_active,MK14,Active
+O=C(NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1)[C@@H]1CCCN1,CHEMBL409901_active,MK14,Active
+CC(C)(C)N1CCC(Oc2cc(-c3ccc(F)cc3F)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1,CHEMBL199435_active,MK14,Active
+O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl,CHEMBL119385_active,MK14,Active
+Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2c(C3CCNCC3)noc2c1,CHEMBL485286_active,MK14,Active
+CC(C)(C)CNc1nc(-c2ccccc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2,CHEMBL214138_active,MK14,Active
+CC(=O)N1CCN(c2nncc3cc(-c4c(C)ccc5c(NC6CC6)noc45)ccc23)[C@@H](C)C1,CHEMBL495290_active,MK14,Active
+COc1ccc(C#CCN2CCN(C)CC2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12,CHEMBL199993_active,MK14,Active
+CC(C)n1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cc21,CHEMBL196210_active,MK14,Active
+CCOC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C,CHEMBL402489_active,MK14,Active
+Cc1ccc(NC(=O)c2ccccc2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1,CHEMBL271760_active,MK14,Active
+CNc1ncc2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)ccc2n1,CHEMBL212128_active,MK14,Active
+Nc1cc(OCc2ccccc2)c2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1,CHEMBL325211_active,MK14,Active
+C[C@H](Nc1cc(-c2c(-c3ccccc3)nc3nc(N)ccn23)ccn1)c1ccccc1,CHEMBL333923_active,MK14,Active
+Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1,CHEMBL420047_active,MK14,Active
+C[C@H](O)CNc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cc2)ccn1,CHEMBL142425_active,MK14,Active
+COC(=O)c1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2,CHEMBL94556_active,MK14,Active
+COc1c(NC(=O)C(=O)c2ccc(Nc3ccncn3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,CHEMBL1208890_active,MK14,Active
+Cn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3ccc(F)cc3F)c21,CHEMBL558448_active,MK14,Active
+Cc1ccc(C(=O)Nc2ccon2)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O,CHEMBL1092012_active,MK14,Active
+O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(OCCN2CCOCC2)c2ccccc12,CHEMBL1213925_active,MK14,Active
+CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)ccn1,CHEMBL1213974_active,MK14,Active
+O=C1NCc2c(-c3ccc(F)cc3Cl)cc(C3CCN(C4CC4)CC3)cc2N1c1c(Cl)cccc1Cl,CHEMBL96565_active,MK14,Active
+O=C(c1cc(-c2ccc(F)cc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2)N1CCNCC1,CHEMBL96225_active,MK14,Active
+Cc1nc(-c2ccc(-c3cc(NC(=O)c4ccnc(N5CCCC5)c4)ccc3C)cc2)no1,CHEMBL521722_active,MK14,Active
+Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(N3CCOC[C@@H]3C)nncc2c1,CHEMBL494469_active,MK14,Active
+CC1(c2nnc3ccc(-c4ocnc4-c4ccc(F)cc4F)cn23)CCC1,CHEMBL384795_active,MK14,Active
+CC(C)(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3F)cn12,CHEMBL212382_active,MK14,Active
+CONC(=O)c1ccc(C)c(Nc2cc(=O)n(C)c3c2cnn3-c2ccc(F)cc2F)c1,CHEMBL563097_active,MK14,Active
+O=C1NCc2nc(Sc3ccc(F)cc3F)c(N3CC4CC3CN4CC3CC3)cc2N1c1c(Cl)cccc1Cl,CHEMBL92648_active,MK14,Active
+Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CCCN3CCOCC3)c3ccccc23)cc1,CHEMBL320950_active,MK14,Active
+CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NCc4ccccn4)c(C)c23)c1,CHEMBL252533_active,MK14,Active
+O=C1NCc2c(-c3ccccc3Cl)nc(NC3CN4CCC3CC4)nc2N1c1c(Cl)cccc1Cl,CHEMBL212091_active,MK14,Active
+Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(CCO)CCO)nc21,CHEMBL1090089_active,MK14,Active
+C[C@H](Nc1nccc(-c2cc(N(C)CCN(C)C)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1,CHEMBL161477_active,MK14,Active
+O=C1NCc2c(-c3ccccc3Cl)cc(N3CCNCC3)cc2N1c1c(Cl)cccc1Cl,CHEMBL96487_active,MK14,Active
+Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Nc3ccccc3)n2)cc1,CHEMBL97550_active,MK14,Active
+Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2c(C3CCNCC3)noc2c1,CHEMBL485285_active,MK14,Active
+Cc1ccc(C(=O)NC2CC2)cc1Oc1cc(=O)n(C)c2c1cnn2-c1c(F)cccc1F,CHEMBL560730_active,MK14,Active
+O=C(NC1CC1)c1ccc(Cl)c(Nc2nncc3c2cnn3-c2c(F)cccc2F)c1,CHEMBL1082158_active,MK14,Active
+N#Cc1cc(F)c(-c2c(=O)ccn3c(-c4ccc(F)cc4F)cccc23)c(F)c1,CHEMBL1098525_active,MK14,Active
+COc1cccc(COc2cc(N)[nH]c3nc(-c4ccc(F)cc4)c(-c4ccncc4)c2-3)c1,CHEMBL113851_active,MK14,Active
+CCn1nccc1NC(=O)c1ccc(C)c(Nc2nc(N)nc(NC(C)C)c2C#N)c1,CHEMBL370783_active,MK14,Active
+OC1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(Nc3ccccc3)n2)CC1,CHEMBL408876_active,MK14,Active
+NC1(C(=O)NCCOc2cc(-c3ccccc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1,CHEMBL270611_active,MK14,Active
+Cc1ccc(C(N)=O)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O,CHEMBL1091930_active,MK14,Active
+CC[C@@H](C)Nc1nc2ccc(-c3[nH]cnc3-c3ccccc3F)cc2s1,CHEMBL439238_active,MK14,Active
+Cc1ccc(NC(=O)c2cccc(-c3ccoc3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL476996_active,MK14,Active
+Cc1nnc(-c2ccc(-c3cc(NC(=O)c4ccnc(N5CCCC5)c4)ccc3C)c(C)c2)o1,CHEMBL495729_active,MK14,Active
+COc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12,CHEMBL523978_active,MK14,Active
+N[C@H](CNc1cc(-c2ccncc2)c(-c2cccc3ccccc23)nn1)Cc1ccc(F)cc1,CHEMBL372301_active,MK14,Active
+CC1(c2cc(NC(=O)Nc3ccc(OCCN4CCOCC4)c4ccccc34)n(-c3ccccc3)n2)CCCCC1,CHEMBL348228_active,MK14,Active
+CCn1nccc1NC(=O)c1ccc(C)c(Nc2nc(N)nc(NC3CCCC3)c2C#N)c1,CHEMBL198872_active,MK14,Active
+Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(NCCN3CCOCC3)nncc2c1,CHEMBL494270_active,MK14,Active
+O=C1NCc2c(-c3ccccc3Cl)nc(N3CCc4n[nH]cc4C3)nc2N1c1c(Cl)cccc1Cl,CHEMBL213986_active,MK14,Active
+Cc1ccc(C(=O)Nc2cccc(C(C)(C)C)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL515466_active,MK14,Active
+Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL477182_active,MK14,Active
+O=C1NCc2nc(Sc3ccc(F)cc3F)c(N3CCOCC3)cc2N1c1c(Cl)cccc1Cl,CHEMBL329635_active,MK14,Active
+Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)c1,CHEMBL84777_active,MK14,Active
+CC[C@H](C)Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CCC3)n1,CHEMBL330282_active,MK14,Active
+CN1CCN(C(=O)C2(C)COC(c3nc(-c4ccc(F)cc4)c(-c4ccnc(NCC5CC5)n4)[nH]3)OC2)CC1,CHEMBL70053_active,MK14,Active
+Cc1cc(F)ccc1-c1cc(N(C(N)=O)c2c(Cl)cccc2Cl)ccc1CO,CHEMBL62794_active,MK14,Active
+CCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)c2c1C,CHEMBL262608_active,MK14,Active
+OCCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCC(O)CC3)c2)[nH]1,CHEMBL492255_active,MK14,Active
+OCCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCOCC3)c2)[nH]1,CHEMBL492296_active,MK14,Active
+COc1c(NC(=O)C(=O)c2ccc(Nc3ccncc3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,CHEMBL1208891_active,MK14,Active
+O=C1NCc2c(-c3ccccc3Cl)nc(N3CCOCC3)nc2N1c1c(Cl)cccc1Cl,CHEMBL378717_active,MK14,Active
+CNc1ncc2cc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)ccc2n1,CHEMBL212964_active,MK14,Active
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NC3CC3)ncc2c1,CHEMBL212181_active,MK14,Active
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NC3CCN(C)CC3)ncc2c1,CHEMBL215691_active,MK14,Active
+CCCNc1ncc(C(=O)Nc2cc(C(=O)NCC)ccc2C)s1,CHEMBL255482_active,MK14,Active
+Cc1ccc(NC(=O)c2ccnc(N3CCCCC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL476141_active,MK14,Active
+Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCc2cccc(NS(C)(=O)=O)c2)cc1,CHEMBL479028_active,MK14,Active
+Cc1ccc2c(N)nsc2c1-c1ccc2c(N3CCOC[C@@H]3C)nncc2c1,CHEMBL524054_active,MK14,Active
+CNc1noc2c(-c3cc4cnn(-c5c(F)cccc5F)c4n(C)c3=O)c(C)ccc12,CHEMBL1089513_active,MK14,Active
+C[C@H](Nc1cc(-c2cc(C3CCNCC3)nnc2-c2cccc(C(F)(F)F)c2)ccn1)c1ccccc1,CHEMBL265032_active,MK14,Active
+Cc1ccc(NC(=O)c2cccc(-n3c(C)ccc3C)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL476995_active,MK14,Active
+CC(C)(C)Cn1cnc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3F)nc21,CHEMBL270657_active,MK14,Active
+Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ncccc3C(F)(F)F)c2n(C)c1=O,CHEMBL1089457_active,MK14,Active
+CNc1ncc(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3F)ccc2C)c(NC)n1,CHEMBL269936_active,MK14,Active
+Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2cc[nH]c(=O)c2c1,CHEMBL498390_active,MK14,Active
+Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1,CHEMBL494072_active,MK14,Active
+CC(C)Cn1c(N)nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)nc21,CHEMBL442972_active,MK14,Active
+C[C@H](Nc1nccc(-c2cc(N3CCOCC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1,CHEMBL162295_active,MK14,Active
+CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(C4CCNCC4)nc3-c3ccccc3)cc21,CHEMBL191113_active,MK14,Active
+Cc1nnc(-c2ccc(-c3cc(C(=O)Nc4cccc(N5CCOCC5)c4)ccc3C)c(C)c2)o1,CHEMBL523559_active,MK14,Active
+CC(C)c1nnc2ccc(-c3c[nH]nc3-c3cc(F)ccc3F)cn12,CHEMBL214198_active,MK14,Active
+Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(=O)[nH]c(-c3cccs3)nc2c1,CHEMBL525727_active,MK14,Active
+O=C1NCc2nc(Sc3ccc(F)cc3F)c(N3CC4CC3CN4C3CC3)cc2N1c1c(Cl)cccc1Cl,CHEMBL327632_active,MK14,Active
+CC(C)(C)c1cc(NC(=O)NC2CCc3ccccc32)n(-c2ccccc2)n1,CHEMBL100847_active,MK14,Active
+Nc1ccn2c(-c3ccnc(N[C@H]4CCCc5ccccc54)c3)c(-c3ccccc3)nc2n1,CHEMBL122061_active,MK14,Active
+CCCNC(=O)C1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccco4)n3)[nH]2)OC1,CHEMBL71572_active,MK14,Active
+CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC3CCCC3)c2)s1,CHEMBL197912_active,MK14,Active
+CCNC(=O)Nc1ccccc1Nc1ccc(C(=O)c2ccccc2C)c(Cl)c1,CHEMBL155508_active,MK14,Active
+CC(C)Nc1cc(-c2[nH]c(SCCO)nc2-c2ccc(F)cc2)ccn1,CHEMBL521637_active,MK14,Active
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1,CHEMBL215943_active,MK14,Active
+CNC(=O)c1ccc(C)c(Nc2nc(N)nc3c2cnn3-c2ccccc2)c1,CHEMBL261021_active,MK14,Active
+Cc1ccc(C(=O)Nc2cc[nH]n2)cc1Nc1ncnc2c1cnn2-c1ccccc1,CHEMBL410136_active,MK14,Active
+Cc1ccc(NC(=O)c2ccnc(NC3CCCCC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL477191_active,MK14,Active
+Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1,CHEMBL516127_active,MK14,Active
+Cc1ccc(C(=O)NC2CC2)cc1Oc1nncc2c1cnn2-c1c(F)cccc1F,CHEMBL1082159_active,MK14,Active
+CC[C@@H](C)Nc1nc2ccc(-c3c(-c4ccccc4F)n[nH]c3N)cc2s1,CHEMBL404115_active,MK14,Active
+NC(=O)c1cccc(-c2[nH]nc3cc(Nc4ccccc4Cl)ccc23)c1,CHEMBL199136_active,MK14,Active
+Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12,CHEMBL259596_active,MK14,Active
+COc1ccc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)cc1OC,CHEMBL143141_active,MK14,Active
+CCCNC(=O)C1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCCOC)n3)[nH]2)OC1,CHEMBL308203_active,MK14,Active
+NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F,CHEMBL1090090_active,MK14,Active
+O=C(NCCCN1CCOCC1)c1cccc(-c2[nH]nc3cc(Nc4ccccc4Cl)ccc23)c1,CHEMBL198687_active,MK14,Active
+Cc1ccc(C(=O)Nc2ccon2)cc1NC(=O)c1cnc(NC(C)C)s1,CHEMBL403200_active,MK14,Active
+O=C(NC1CCNCC1)c1cccc(-c2[nH]nc3cc(Nc4ccccc4Cl)ccc23)c1,CHEMBL194806_active,MK14,Active
+O=C1NCc2nc(Sc3ccc(F)cc3F)c(NC3CCNCC3)cc2N1c1c(Cl)cccc1Cl,CHEMBL96629_active,MK14,Active
+CN(C)C(=O)C1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccccn4)n3)[nH]2)OC1,CHEMBL309802_active,MK14,Active
+C[C@H](Nc1nccc(-n2cc(C3(O)CCN(C)CC3)nc2-c2ccc(F)cc2)n1)c1ccccc1,CHEMBL118281_active,MK14,Active
+OC1(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCCCC4)c3)s2)CCNCC1,CHEMBL119699_active,MK14,Active
+Nc1nc(N)c(F)c(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)c1F,CHEMBL304523_active,MK14,Active
+Nc1nc(F)c(F)c(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)c1F,CHEMBL306667_active,MK14,Active
+O=c1c(-c2ccc(F)cc2)c(-c2ccnc(Nc3c(Cl)cccc3Cl)n2)n2n1CCC2,CHEMBL92415_active,MK14,Active
+CCCCOc1cc(N)[nH]c2nc(-c3ccc(F)cc3)c(-c3ccncc3)c1-2,CHEMBL263536_active,MK14,Active
+O=C1C(O)Cc2c(-c3ccccc3Cl)cc(O)cc2N1c1c(Cl)cccc1Cl,CHEMBL270599_active,MK14,Active
+Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(C3CCNCC3)noc2c1,CHEMBL497563_active,MK14,Active
+O=C1NCc2c(-c3ccccc3Cl)nc(NN3CCOCC3)nc2N1c1c(Cl)cccc1Cl,CHEMBL215651_active,MK14,Active
+CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4N4CCN(C)C4=O)ccc3C)ccc2n1,CHEMBL385598_active,MK14,Active
+CNC(=O)c1ccc(C)c(Nc2nc(NCCN3CCCC3)nc3c2cnn3-c2ccccc2)c1,CHEMBL409916_active,MK14,Active
+C[C@H](Nc1nccc(N(CCCCN)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1,CHEMBL1093548_active,MK14,Active
+O=C1NCc2nc(Sc3ccc(F)cc3F)c(N3CCCCC3)cc2N1c1c(Cl)cccc1Cl,CHEMBL329005_active,MK14,Active
+CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]cnc3-c3ccccc3)cc21,CHEMBL192848_active,MK14,Active
+Cc1ccc(C(=O)Nc2ccn[nH]2)cc1NC(=O)c1cnc(NC(C)C)s1,CHEMBL255288_active,MK14,Active
+Fc1ccc(-c2[nH]c(-c3ccccc3)cc2-c2ccncc2)cc1F,CHEMBL91630_active,MK14,Active
+Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL476351_active,MK14,Active
+Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2ccncc2c1,CHEMBL497375_active,MK14,Active
+CC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(C(=O)NCCN(C)C)cc21,CHEMBL1088750_active,MK14,Active
+Cc1ccc(NC(=O)c2ccnc(NCC(C)C)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL478234_active,MK14,Active
+Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2nc(N)[nH]c(=O)c2c1,CHEMBL496312_active,MK14,Active
+CC(C)(C)c1nnc2ccc(Sc3ccc(F)cc3F)cn12,CHEMBL609275_active,MK14,Active
+CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc21,CHEMBL364572_active,MK14,Active
+CC1(C(=O)NC2CC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCC4CC4)n3)[nH]2)OC1,CHEMBL71425_active,MK14,Active
+CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccccc4)n3)[nH]2)OC1,CHEMBL347592_active,MK14,Active
+C[C@H](Nc1cc(-c2sc(C3(O)CCN(C)CC3)nc2-c2ccc(F)cc2)ccn1)c1ccccc1,CHEMBL118419_active,MK14,Active
+Fc1ccc(-c2nc(C3CCNCC3)cn2-c2ccnc(NC3CCCCC3)n2)cc1,CHEMBL415712_active,MK14,Active
+Nc1nc(N)c(F)c(-c2nc(-c3ccncc3)c(-c3cc4ccccc4o3)[nH]2)c1F,CHEMBL66600_active,MK14,Active
+COc1ccc(C(=O)NC2CCCC2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc12,CHEMBL371756_active,MK14,Active
+Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(NC2CCN(C)CC2)nc1,CHEMBL271372_active,MK14,Active
+Nc1ncc(NC(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2Cl)cc1Cl,CHEMBL475817_active,MK14,Active
+CNc1ncc2cc(-c3cc(NC(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)ccc2n1,CHEMBL424719_active,MK14,Active
+O=C1c2ccccc2C(=O)N1CCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl,CHEMBL221547_active,MK14,Active
+Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)Nc2cccc(C#N)c2)cc1,CHEMBL476507_active,MK14,Active
+Cc1ccc(NC(=O)c2ccsc2)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL476542_active,MK14,Active
+COc1cc(F)c(-c2c(N)c(C(=O)c3ccc(F)cc3F)cc[n+]2[O-])c(F)c1,CHEMBL551189_active,MK14,Active
+CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NCCc3ccccc3)c2)s1,CHEMBL196575_active,MK14,Active
+Cc1ccc(NC(=O)c2ccnc(NC3CC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL478656_active,MK14,Active
+O=C1NCc2nc(Sc3ccc(F)cc3F)c(N3CC4CCC3C4)cc2N1c1c(Cl)cccc1Cl,CHEMBL178031_active,MK14,Active
+O=c1ccn2c(-c3ccc(F)cc3F)cccc2c1-c1c(F)cc(-c2nnco2)cc1F,CHEMBL1098822_active,MK14,Active
+CC(C)CN1CCC(c2nc(-c3ccc4nc(N)n(S(=O)(=O)C(C)C)c4c3)c(-c3ccccc3)[nH]2)CC1,CHEMBL371145_active,MK14,Active
+CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)Cc3ccccc3)c2)s1,CHEMBL197581_active,MK14,Active
+CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1,CHEMBL1088751_active,MK14,Active
+Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCSCC3)c3ccccc23)cc1,CHEMBL143207_active,MK14,Active
+C[C@H](Nc1nccc(-n2c(-c3ccc(F)cc3)nc3nc(N4CCN(C)CC4)ccc32)n1)c1ccccc1,CHEMBL119952_active,MK14,Active
+Cc1ccccc1-n1nc(-c2c(-c3cccc(Cl)c3Cl)nc3ccccn23)ccc1=O,CHEMBL325706_active,MK14,Active
+Cc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c(C)c1,CHEMBL13850_active,MK14,Active
+COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1cccc(Cl)c1Cl,CHEMBL18950_active,MK14,Active
+Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(NCCN2CCOCC2)nc1,CHEMBL272673_active,MK14,Active
+Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC3CC3)nnc2c1,CHEMBL521734_active,MK14,Active
+CC(C)c1onc(-c2ccc(F)cc2)c1-c1ccnc(N[C@@H](C)c2ccccc2)c1,CHEMBL571357_active,MK14,Active
+CNC(=O)c1ccc(C)c(Nc2nc(OCCN3CCCC3)nc3c2cnn3-c2ccccc2)c1,CHEMBL429863_active,MK14,Active
+Cc1ccc(NC(=O)c2ccoc2)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL477583_active,MK14,Active
+Cc1ccc(NC(=O)c2ccno2)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL476543_active,MK14,Active
+CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4ccncc4)nc3-c3ccccc3)cc21,CHEMBL437030_active,MK14,Active
+CC(C)c1nnc2ccc(-c3[nH]cnc3-c3cc(F)ccc3F)cn12,CHEMBL214152_active,MK14,Active
+Cc1ccc(NC(=O)c2ccnc(NCC3CC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL478031_active,MK14,Active
+CC(C)Nc1nc2ccc(-c3ocnc3-c3ccccc3F)cc2s1,CHEMBL257341_active,MK14,Active
+CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NCc3ccccc3)c2)s1,CHEMBL196576_active,MK14,Active
+Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc(-c2csc(N)n2)cc1,CHEMBL526452_active,MK14,Active
+Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(=O)cc(-c3cccs3)oc2c1,CHEMBL496528_active,MK14,Active
+FC(F)(F)c1cccc(-c2n[nH]cc2-c2ccnc3ccccc23)c1,CHEMBL129678_active,MK14,Active
+Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2nc(N)[nH]c(=O)c2c1,CHEMBL521548_active,MK14,Active
+COCCCNc1nccc(-c2[nH]c(C3OCC(C)(C(=O)N4CCOCC4)CO3)nc2-c2ccc(F)cc2)n1,CHEMBL159932_active,MK14,Active
+COc1ccc(C#CC(C)(C)O)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)cnc12,CHEMBL370156_active,MK14,Active
+Nc1nccc(-c2[nH]c(C3CCNCC3)nc2-c2cccc(C(F)(F)F)c2)n1,CHEMBL424418_active,MK14,Active
+CCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cccc(-n5ccnc5)c4)ccc3C)c2c1C,CHEMBL262867_active,MK14,Active
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NCCN3CCCC3)ncc2c1,CHEMBL214556_active,MK14,Active
+CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1,CHEMBL363648_active,MK14,Active
+Fc1ccc(Sc2ccc3nnc(-c4ccc(F)cc4F)n3c2)c(F)c1,CHEMBL592978_active,MK14,Active
+c1ccc(C[C@H]2CN(c3cc(-c4ccncc4)c(-c4cccc5ccccc45)nn3)CCN2)cc1,CHEMBL197096_active,MK14,Active
+CC1CCN(c2cc(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c(-c3cccc(C(F)(F)F)c3)nn2)CC1,CHEMBL161137_active,MK14,Active
+CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)C3CCCCC3)c2)s1,CHEMBL198383_active,MK14,Active
+Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1,CHEMBL1088752_active,MK14,Active
+O=C1CCC(c2c(-c3ccc(F)cc3F)nc3ccccn23)=NN1c1c(Cl)cccc1Cl,CHEMBL334215_active,MK14,Active
+CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2ccc3ccccc3c2)n1,CHEMBL315059_active,MK14,Active
+CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NCCN4CCOCC4)c(C)c23)c1,CHEMBL252944_active,MK14,Active
+CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NC4CCCC4)c(C)c23)c1,CHEMBL252337_active,MK14,Active
+O=C(NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl)C1CCNCC1,CHEMBL221648_active,MK14,Active
+CONC(=O)c1ccc(C)c(Nc2nc(N[C@H]3CCNC3)nc(N(C)CC(C)(C)C)n2)c1,CHEMBL225418_active,MK14,Active
+CNC(=O)c1ccc(C)c(Nc2nc(N3CCCN(C)CC3)nc3c2cnn3-c2ccccc2)c1,CHEMBL265710_active,MK14,Active
+CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)CCc3ccccc3)c2)s1,CHEMBL194201_active,MK14,Active
+CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NCCCc3ccccc3)c2)s1,CHEMBL381864_active,MK14,Active
+Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(Cc3ccccc3)CC2)n1,CHEMBL329049_active,MK14,Active
+CN(C)CCNC(=O)c1ccc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)cc1,CHEMBL399167_active,MK14,Active
+Cc1noc(-c2cc(F)c(-c3c(=O)ccn4c(-c5ccc(F)cc5F)cccc34)c(F)c2)n1,CHEMBL1098552_active,MK14,Active
+CCC(=O)Nc1cc(-c2sc(CC)nc2-c2cccc(C)c2)ccn1,CHEMBL199160_active,MK14,Active
+CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CC4)n3)[nH]2)OC1,CHEMBL161197_active,MK14,Active
+C[C@H](Nc1cc(-c2oc(C3(O)CCN(C)CC3)nc2-c2ccc(F)cc2)ccn1)c1ccccc1,CHEMBL324063_active,MK14,Active
+Fc1ccc(-c2[nH]c(C3CCNCC3)nc2-c2ccncc2)cc1,CHEMBL69764_active,MK14,Active
+Nc1ccc2c(-c3ccncc3)c(-c3cccc(Cl)c3)[nH]c2n1,CHEMBL333823_active,MK14,Active
+Nc1cc(OCCCc2ccccc2)c2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1,CHEMBL115778_active,MK14,Active
+CCn1c(=O)n(CC)c2cc(-c3c[nH]nc3-c3cccc(C)c3)ccc21,CHEMBL355703_active,MK14,Active
+COC(=O)c1cc(Cl)c(N2C(=O)NCc3nc(Sc4ccc(F)cc4)ccc32)c(Cl)c1,CHEMBL129628_active,MK14,Active
+CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(N[C@H](C)C3CCCCC3)c2)[nH]1,CHEMBL481913_active,MK14,Active
+C[C@@H]1CN(C(c2ccccc2)c2ccccc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl,CHEMBL591217_active,MK14,Active
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NCCN3CCCCC3)ncc2c1,CHEMBL384942_active,MK14,Active
+CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4OC4CCN(C)CC4)ccc3C)ccc2n1,CHEMBL386661_active,MK14,Active
+Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL478649_active,MK14,Active
+Cc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccnc(NCCc3ccccc3)c2)c1,CHEMBL382103_active,MK14,Active
+c1ccc(C[C@@H](CNc2cc(-c3ccncc3)c(-c3cccc4ccccc34)nn2)N2CCCC2)cc1,CHEMBL195188_active,MK14,Active
+CCNc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(C)CC2)n1,CHEMBL420081_active,MK14,Active
+Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,CHEMBL278041_active,MK14,Active
+Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(NCCCN2CCOCC2)nc1,CHEMBL259465_active,MK14,Active
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1,CHEMBL408070_active,MK14,Active
+Cc1nnc(-c2ccc(-c3cc(C(=O)NC4CC4)ccc3C)c(C)c2)o1,CHEMBL522579_active,MK14,Active
+COc1cc2[nH]cc(C(=O)C(=O)N(C)C)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1,CHEMBL605978_active,MK14,Active
+Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12,CHEMBL104749_active,MK14,Active
+COc1cc2ncnc(Nc3cc(NC(=O)c4cccc(N5CCOCC5)c4)ccc3C)c2cc1OC,CHEMBL184052_active,MK14,Active
+Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(Cl)n1,CHEMBL185328_active,MK14,Active
+CSc1nccc(Nc2cc(NC(=O)c3cc(F)cc(N4CCOCC4)c3)ccc2C)n1,CHEMBL187857_active,MK14,Active
+Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,CHEMBL184012_active,MK14,Active
+Cc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2ccncc2)cc1,CHEMBL183999_active,MK14,Active
+Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2cscn2)cc1,CHEMBL183630_active,MK14,Active
+CN1CCN(C(=O)c2ccc(Nc3ncc4cc(-c5c(Cl)cccc5Cl)c(=O)n(C)c4n3)cc2)CC1,CHEMBL565366_active,MK14,Active
+O=C1NCc2nc(Sc3ccc(F)cc3F)c(OC3CCNCC3)cc2N1c1c(Cl)cccc1Cl,CHEMBL329792_active,MK14,Active
+C[C@H](Nc1nccc(-c2oc(C3(O)CCN(C)CC3)nc2-c2ccc(F)cc2)n1)c1ccccc1,CHEMBL120085_active,MK14,Active
+Cc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccnc(NCc3ccccc3)c2)c1,CHEMBL198323_active,MK14,Active
+CCCCn1c(=O)[nH]c2cc(-c3cc(NC(=O)c4ccnc(N5CCCC5)c4)ccc3C)ccc2c1=O,CHEMBL496943_active,MK14,Active
+O=C(CC1CCCN1)NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl,CHEMBL218661_active,MK14,Active
+CN(C)C(=O)C(=O)c1c[nH]c2cc(Cl)c(C(=O)N3CCn4c(cnc4-c4ccc(F)cc4F)C3)cc12,CHEMBL428041_active,MK14,Active
+Cc1ccc(C(=O)Nc2cccc(-c3ccccn3)c2)cc1-c1ccc(C(=O)Nc2cccc(C#N)c2)cc1,CHEMBL514509_active,MK14,Active
+Cc1ccc(NC(=O)c2nc(C(F)(F)F)[nH]c2-c2ccc(F)c(F)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1,CHEMBL591275_active,MK14,Active
+NCCCCN(C(=O)c1ccc2c(c1)CCO2)c1ccnc(NC2CCC(O)CC2)n1,CHEMBL1091614_active,MK14,Active
+Fc1ccc(-c2ncoc2-c2ccc3nnc(N4CCOCC4)n3c2)cc1,CHEMBL213002_active,MK14,Active
+Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCNCC3)c3ccccc23)cc1,CHEMBL336681_active,MK14,Active
+O=c1ccc2c(-c3ccc(F)cc3F)[n+]([O-])ccc2n1-c1c(Cl)cccc1Cl,CHEMBL216650_active,MK14,Active
+OC1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(Oc3ccccc3)n2)CC1,CHEMBL329080_active,MK14,Active
+COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1cccc2ccccc12,CHEMBL278924_active,MK14,Active
+Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2c(N)noc2c1,CHEMBL497352_active,MK14,Active
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1,CHEMBL385956_active,MK14,Active
+CNC(=O)c1ccc(C)c(Nc2nc(N3CCCC3)nc3c2cnn3-c2ccccc2)c1,CHEMBL258851_active,MK14,Active
+Cc1ccc(NC(=O)c2ccccc2)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL478421_active,MK14,Active
+CCCNC(=O)c1ccc(C)c(Nc2nncc3c2cnn3-c2ccc(F)cc2F)c1,CHEMBL1088442_active,MK14,Active
+CN1CCN(c2cccc(CNC(=O)c3cc(C(=O)c4ccccc4F)c[nH]3)c2)CC1,CHEMBL1171613_active,MK14,Active
+Cc1nnc(-c2ccc(F)c(-c3c(=O)ccn4c(-c5ccc(F)cc5F)cccc34)c2)o1,CHEMBL1096192_active,MK14,Active
+Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Sc2ccncc2)cc1,CHEMBL41723_active,MK14,Active
+CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)CCc3ccccc3)c2)[nH]1,CHEMBL493669_active,MK14,Active
+COc1nc2[nH]cc(C(=O)C(=O)N3CCC(O)C3)c2cc1C(=O)N1CCn2c(cnc2-c2ccc(F)cc2F)C1,CHEMBL244172_active,MK14,Active
+CNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3Cc2ccccc2)c1,CHEMBL440406_active,MK14,Active
+CNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3C(C)(C)C)c1,CHEMBL407046_active,MK14,Active
+CCN(C(=O)c1cccc(C)c1)c1ccnc(N[C@@H](C)c2ccccc2)n1,CHEMBL1092675_active,MK14,Active
+Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCCCC3)c3ccccc23)cc1,CHEMBL424107_active,MK14,Active
+COc1ccc(CCCN2CCN(C)CC2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12,CHEMBL381457_active,MK14,Active
+CC(C)(C)c1cc(NC(=O)NC2Cc3ccccc3C2)n(-c2ccccc2)n1,CHEMBL420231_active,MK14,Active
+Cc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccncc2)c1,CHEMBL195942_active,MK14,Active
+Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)nc1,CHEMBL411632_active,MK14,Active
+Cc1ccc(NC(=O)c2ccncc2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12,CHEMBL411257_active,MK14,Active
+CC(=O)Nc1cc(-c2ccc(-c3cc(C(=O)Nc4ccnc(N5CCCC5)c4)ccc3C)cc2)[nH]n1,CHEMBL498188_active,MK14,Active
+NS(=O)(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1,CHEMBL1089520_active,MK14,Active
+CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)C3CC=CC[C@H]3C(=O)O)c2)n1,CHEMBL1209639_active,MK14,Active
+Cc1ccc(C(=O)Nc2nccs2)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL478614_active,MK14,Active
+Cn1nc(C(C)(C)C)cc1C(=O)C(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12,CHEMBL520967_active,MK14,Active
+Cc1cc(OCCN2CCOCC2)ccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-],CHEMBL562451_active,MK14,Active
+CN1CCN(c2ccc3c(n2)nc(-c2ccc(F)cc2)n3-c2ccnc(NC3CCCC3)n2)CC1,CHEMBL120185_active,MK14,Active
+OC1(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCCCC4)c3)o2)CCNCC1,CHEMBL121405_active,MK14,Active
+CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)c3ccccc3)c2)n1C,CHEMBL324977_active,MK14,Active
+CNC(=O)c1ccc(C)c(-n2ncc(OCc3ccc(F)cc3F)c(Br)c2=O)c1,CHEMBL1097021_active,MK14,Active
+CONC(=O)c1ccc(C)c(Nc2nc(NCc3cccc(C)c3)nc(NC(C)C(C)(C)C)n2)c1,CHEMBL1213107_active,MK14,Active
+Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)nc21,CHEMBL585666_active,MK14,Active
+Fc1ccc(-c2ncoc2-c2ccc3nnc(N4CCCC4)n3c2)cc1,CHEMBL386807_active,MK14,Active
+CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccccc4)n3)[nH]2)OC1,CHEMBL423071_active,MK14,Active
+NC(=O)N(c1c(F)cccc1F)c1nc(-c2ccccc2F)nc2c1ncn2Cc1ccccc1,CHEMBL17131_active,MK14,Active
+COC[C@H](C)NC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4ccc(C#N)cc4)ccc3C)c2c1C,CHEMBL262095_active,MK14,Active
+CCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cccc(N5CCCC5=O)c4)ccc3C)c2c1C,CHEMBL262866_active,MK14,Active
+CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)Cn3ccccc3=O)c2)n1,CHEMBL1209482_active,MK14,Active
+Cc1ccc2c(N)n[nH]c2c1-c1ccc2c(N3CCOC[C@@H]3C)nncc2c1,CHEMBL493707_active,MK14,Active
+CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCC(C)c3ccccc3)c2)[nH]1,CHEMBL523880_active,MK14,Active
+Cc1nc(-c2ccc(-c3cc(C(=O)Nc4cccc(N5CCOCC5)c4)ccc3C)cc2)no1,CHEMBL496334_active,MK14,Active
+Cc1ccc(-n2cc(C(C)(C)C)c(NC(=O)Nc3ccc(OCCN4CCOCC4)c4ccccc34)n2)cc1,CHEMBL1209014_active,MK14,Active
+CC(C)Nc1nccc(N(CCCCN)C(=O)c2ccc3c(c2)CCO3)n1,CHEMBL1089655_active,MK14,Active
+CNc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1,CHEMBL319716_active,MK14,Active
+CCCCn1c(=O)[nH]c2cc(-c3cc(C(=O)NC4CC4)ccc3C)ccc2c1=O,CHEMBL497976_active,MK14,Active
+Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2cc[nH]c(=O)c2c1,CHEMBL498183_active,MK14,Active
+CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)CNC(=O)c3ccco3)c2)n1,CHEMBL1209343_active,MK14,Active
+CONC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N3CCNCC3)n2)c1,CHEMBL376506_active,MK14,Active
+Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1,CHEMBL1213924_active,MK14,Active
+Fc1ccc(-c2[nH]c(C3CCCNC3)nc2-c2ccncc2)cc1,CHEMBL67874_active,MK14,Active
+CCCCn1c(=O)[nH]c2cc(-c3cc(C(=O)Nc4cccc(N5CCOCC5)c4)ccc3C)ccc2c1=O,CHEMBL497977_active,MK14,Active
+Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2c(N)noc2c1,CHEMBL526078_active,MK14,Active
+COc1ccc(/C=C/C(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c(OC)c1,CHEMBL569114_active,MK14,Active
+O[C@H]1CCC[C@@H]1N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1,CHEMBL1089172_active,MK14,Active
+Nc1nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc2n1S(=O)(=O)C1CCCC1,CHEMBL193247_active,MK14,Active
+Fc1ccc(-c2ncoc2-c2ccc3nnc(Cc4ccccc4)n3c2)cc1,CHEMBL377165_active,MK14,Active
+OC1(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)CC1,CHEMBL22818_active,MK14,Active
+COc1ccc(C#CC(C)(C)N)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc12,CHEMBL200820_active,MK14,Active
+CN1CCC(c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)CC1,CHEMBL160618_active,MK14,Active
+CC(C)Nc1nc2ccc(-c3ccnn3-c3ccccc3F)cc2s1,CHEMBL403941_active,MK14,Active
+Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc(-c2csc(N)n2)cc1,CHEMBL525916_active,MK14,Active
+COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)c2cc1OCCN1CCOCC1,CHEMBL184271_active,MK14,Active
+Cc1ccc(NC(=O)c2cc(N3CCOCC3)cc(C(F)(F)F)c2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,CHEMBL365688_active,MK14,Active
+Cc1ccc(NC(=O)c2cc(F)cc(N3CCCC3)c2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,CHEMBL184712_active,MK14,Active
+O=C(NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl)C1CCC(C(F)(F)F)CC1,CHEMBL221700_active,MK14,Active
+NCC(=O)NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl,CHEMBL376045_active,MK14,Active
+Cc1ccc(C(=O)Nc2nncs2)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL478650_active,MK14,Active
+Cc1oc(C(C)(C)C)cc1C(=O)C(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12,CHEMBL484550_active,MK14,Active
+CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2ccncc2)n1,CHEMBL314278_active,MK14,Active
+CNc1ncc2cc(-c3cc(C(=O)Nc4cccc5c4CCC5)ccc3C)ccc2n1,CHEMBL427233_active,MK14,Active
+Fc1ccc(-c2[nH]c3ccc4[nH]c(Cc5ccccc5)nc4c3c2-c2ccncc2)cc1,CHEMBL331215_active,MK14,Active
+CC1(c2cc(NC(=O)Nc3ccccc3)n(-c3ccccc3)n2)CCCCC1,CHEMBL87289_active,MK14,Active
+Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(C(N)=O)cc1,CHEMBL1078859_active,MK14,Active
+COc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(-c2ccnc(C)c2)c2ccccc12,CHEMBL1209013_active,MK14,Active
+Cc1oc(C(C)(C)C)cc1C(=O)C(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12,CHEMBL483192_active,MK14,Active
+CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(C2CCCCC2)n1,CHEMBL423196_active,MK14,Active
+Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccc4c(c3)OCO4)n2)cc1,CHEMBL273611_active,MK14,Active
+CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCCc3cccs3)c2)[nH]1,CHEMBL519617_active,MK14,Active
+O=c1[nH]c(-c2ccc(F)cc2)c(-c2ccnc(NC3CCC(O)CC3)c2)[nH]1,CHEMBL1172017_active,MK14,Active
+Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)/C(=N\O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc1,CHEMBL255410_active,MK14,Active
+Fc1ccc(-c2ncn(CC3CC3)c2-c2ccncc2)cc1,CHEMBL96741_active,MK14,Active
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1ccc(N)nc1,CHEMBL470483_active,MK14,Active
+Nc1c(C(=O)c2ccc(F)cc2F)cc[n+]([O-])c1-c1cccc2c1OCO2,CHEMBL552375_active,MK14,Active
+CC(C)Nc1nccc(N(CC2CCNCC2)C(=O)c2ccc3c(c2)CCO3)n1,CHEMBL1093834_active,MK14,Active
+CC1(c2nnc3ccc(Sc4ccc(F)cc4F)cn23)CC1,CHEMBL593423_active,MK14,Active
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NCCCN3CCOCC3)ncc2c1,CHEMBL214530_active,MK14,Active
+Cc1ccc(NC(=O)c2ccco2)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL477582_active,MK14,Active
+Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2CC2CC2)n1,CHEMBL590753_active,MK14,Active
+O=C(NCc1c(F)cccc1F)c1cc(C(=O)c2ccccc2F)c[nH]1,CHEMBL1171612_active,MK14,Active
+Cn1cnc2c(N(C(N)=O)c3c(F)cccc3F)nc(-c3ccc(F)cc3F)nc21,CHEMBL18782_active,MK14,Active
+Cn1ccc2cc(C(=O)N3CCc4c(cnn4-c4ccccc4Cl)C3)c(Cl)cc21,CHEMBL396522_active,MK14,Active
+CC(C)C1=NNC2C=CC(Cc3ccc(F)cc3F)=CN12,CHEMBL607557_active,MK14,Active
+Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,CHEMBL1421_active,MK14,Active
+NC(=O)c1cccc(Cn2cnc(-c3ccc(F)cc3)c2-c2ccnc(NC3CC3)n2)c1,CHEMBL521424_active,MK14,Active
+Cc1ccn(CC(=O)NCc2cccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccccc3)c2)n1,CHEMBL1209564_active,MK14,Active
+Clc1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1Cl,CHEMBL69929_active,MK14,Active
+CSc1nccc(-c2c(-c3ccccc3)nc3nc(N)ccn23)n1,CHEMBL119849_active,MK14,Active
+CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCc4ccccc43)c2)[nH]1,CHEMBL494871_active,MK14,Active
+CCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](CO)CC3)n1,CHEMBL198756_active,MK14,Active
+N#Cc1cc(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(N2CCOCC2)c1,CHEMBL1209838_active,MK14,Active
+N#Cc1cccc(Cc2nc(-c3ccc(F)cc3)c(-c3ccnc(N)n3)[nH]2)c1,CHEMBL519294_active,MK14,Active
+CN1CCC(O)(c2cn(-c3ccnc(NC4CCCC4)n3)c(-c3cccc(C(F)(F)F)c3)n2)CC1,CHEMBL118258_active,MK14,Active
+C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CCCC3)n1)c1ccccc1,CHEMBL93282_active,MK14,Active
+C[C@@H]1CN(C2CCc3ccccc32)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl,CHEMBL600583_active,MK14,Active
+COc1nc2[nH]cc(C(=O)C(=O)N(C)C)c2cc1C(=O)N1CCc2c(cnn2-c2ccccc2Cl)C1,CHEMBL394599_active,MK14,Active
+COc1nc2[nH]cc(C(=O)C(=O)N(C)C)c2cc1C(=O)N1CCn2c(cnc2-c2ccc(F)cc2F)C1,CHEMBL397975_active,MK14,Active
+CC(C)C[C@H]1CN(c2cc(-c3ccncc3)c(-c3cccc4ccccc34)nn2)CCN1,CHEMBL193563_active,MK14,Active
+Nc1c(C(=O)c2cccc(-c3ccncc3)c2)cnn1-c1ccc(F)cc1F,CHEMBL206187_active,MK14,Active
+CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1,CHEMBL321494_active,MK14,Active
+CC(C)n1c(=O)n(C)c2cc(-c3ocnc3-c3ccc(F)cc3)ccc21,CHEMBL195016_active,MK14,Active
+O=C1/C(=N\O)c2c(CCc3ccccc3)cccc2N1Cc1cc(F)cc2c1OCOC2,CHEMBL559885_active,MK14,Active
+CCC(C)Nc1cc(-c2c(-c3ccc(F)cc3)noc2C(C)C)ccn1,CHEMBL569551_active,MK14,Active
+CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)C3C[C@H]3C(=O)O)c2)n1,CHEMBL1209637_active,MK14,Active
+COc1cc2ncnc(Nc3cc(NC(=O)c4cccc(N(C)C)c4)ccc3C)c2cc1OC,CHEMBL364576_active,MK14,Active
+COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)c2cc1OCCN1CCCC1,CHEMBL184659_active,MK14,Active
+COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)c2cc1OCCN(C)C,CHEMBL188114_active,MK14,Active
+Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(OCC2CCCN(C)C2)n1,CHEMBL365614_active,MK14,Active
+Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2ccccc2)cc1,CHEMBL365929_active,MK14,Active
+Clc1ccc(-c2n[nH]c(C3CCN(C4CCOC4)CC3)c2-c2ccncn2)cc1,CHEMBL1092001_active,MK14,Active
+NC(=O)c1cccc(Cc2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CC4)n3)[nH]2)c1,CHEMBL519620_active,MK14,Active
+COC(=O)c1oc(C(C)(C)C)cc1NC(=O)Nc1cccc(Cl)c1Cl,CHEMBL18525_active,MK14,Active
+Cc1ccc(NC(=O)c2cccs2)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL477791_active,MK14,Active
+Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NCC(O)CO)cc3)nc21,CHEMBL567068_active,MK14,Active
+CCOC(=O)Nc1ccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C)cc2)cc1,CHEMBL41310_active,MK14,Active
+CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccc(C)cc3)c2)[nH]1,CHEMBL480957_active,MK14,Active
+CC(C)(C)c1cc(C#N)cc(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)c1,CHEMBL1209837_active,MK14,Active
+CC(C)c1nnc2ccc(-c3cnoc3-c3cc(F)ccc3F)cn12,CHEMBL386033_active,MK14,Active
+O=C1NCc2cc(NS(=O)(=O)c3ccc(F)c(Cl)c3)ccc2N1c1c(Cl)cccc1Cl,CHEMBL120300_active,MK14,Active
+Fc1ccc(-c2[nH]c(C3CCCCC3)nc2-c2ccncc2)cc1,CHEMBL69331_active,MK14,Active
+Cc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccnc(NC(=O)Cc3ccccc3)c2)c1,CHEMBL197799_active,MK14,Active
+CNC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1,CHEMBL18754_active,MK14,Active
+Fc1ccc(-c2[nH]cc(C3=C[C@@H]4CCCN4CC3)c2-c2ccncc2)cc1,CHEMBL1209288_active,MK14,Active
+CCNC(=O)c1ccc(C)c(N2Cc3nc(NC(C)C)sc3C2=O)c1,CHEMBL254169_active,MK14,Active
+Oc1c(-c2ccc(F)cc2)c(-c2ccncc2)nn1-c1ccc(Cl)cc1,CHEMBL91730_active,MK14,Active
+Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Sc2ccc(O)cc2)cc1,CHEMBL290971_active,MK14,Active
+CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCC3CCCO3)c2)[nH]1,CHEMBL480952_active,MK14,Active
+Cn1c(NC[C@@H](N)Cc2ccccc2)nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c1=O,CHEMBL585902_active,MK14,Active
+OCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1,CHEMBL1093007_active,MK14,Active
+CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)on1,CHEMBL292482_active,MK14,Active
+Cc1cccc(Cl)c1NC(=O)c1cnc(NC2CCC2)s1,CHEMBL255428_active,MK14,Active
+Cc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccnc(NC(=O)c3ccccc3)c2)c1,CHEMBL371716_active,MK14,Active
+CC(C)CC(=O)Nc1ccc(Cc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C)cc2)cc1,CHEMBL415679_active,MK14,Active
+CC(=O)N1CCCC(C(=O)Nc2cc(-c3ccnc(Nc4ccccc4)c3)ccn2)C1,CHEMBL203225_active,MK14,Active
+O=C(c1cccc2[nH]ccc12)N1CCc2c(cnn2-c2ccccc2Cl)C1,CHEMBL388252_active,MK14,Active
+Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccncc2)cc1,CHEMBL279416_active,MK14,Active
+COc1ccc(CNc2nccc(-c3[nH]c(-c4ccccc4)nc3-c3ccccc3)n2)cc1,CHEMBL68572_active,MK14,Active
+C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CCC3)n1)C1CCCCC1,CHEMBL93857_active,MK14,Active
+CC(C)Nc1cc(-c2nc3cccnc3nc2-c2ccc(F)cc2)ccn1,CHEMBL576242_active,MK14,Active
+CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,CHEMBL1336_active,MK14,Active
+Cc1cc(C(=O)NCC(=O)NCc2cccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccccc3)c2)no1,CHEMBL1209342_active,MK14,Active
+Cc1cccc(Cl)c1NC(=O)c1cnc(NC2CC2)s1,CHEMBL258403_active,MK14,Active
+Nc1c(C(=O)c2cccc(-c3ccc[n+]([O-])c3)c2)cnn1-c1ccc(F)cc1F,CHEMBL380755_active,MK14,Active
+Nc1c(C(=O)c2cccc(-c3cccnc3)c2)cnn1-c1ccc(F)cc1F,CHEMBL203926_active,MK14,Active
+CC(Nc1cc(-c2[nH]c(SCc3ccc([S+](C)[O-])cc3)nc2-c2ccc(F)cc2)ccn1)c1ccccc1,CHEMBL109732_active,MK14,Active
+Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCc4ccc(NS(C)(=O)=O)cc4)cc3)c2)o1,CHEMBL271272_active,MK14,Active
+Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)Nc4ccc(NS(C)(=O)=O)cc4)cc3)c2)o1,CHEMBL408476_active,MK14,Active
+Nc1cc(F)ccc1Nc1ccc2c(c1)OCc1ccccc1C2=O,CHEMBL218961_active,MK14,Active
+Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(OC2CCN(C)CC2)n1,CHEMBL185315_active,MK14,Active
+CCCN1CCC(Oc2nccc(Nc3cc(NC(=O)c4cccc(N5CCOCC5)c4)ccc3C)n2)CC1,CHEMBL361431_active,MK14,Active
+COC1CCC(C(=O)Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)CC1,CHEMBL202676_active,MK14,Active
+O=C(c1ccc2cc[nH]c2c1)N1CCc2c(cnn2-c2ccccc2Cl)C1,CHEMBL242908_active,MK14,Active
+Cn1cc(C(=O)N2CCc3c(cnn3-c3ccccc3Cl)C2)c2ccccc21,CHEMBL242697_active,MK14,Active
+CCCC(=O)Nc1ccc(C)c(-c2ccc(C(=O)NCC3CC3)cc2)c1,CHEMBL476533_active,MK14,Active
+Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cc2ccncc2)cc1,CHEMBL288812_active,MK14,Active
+Cc1cc(C(=O)NCCN2CCOCC2)ccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-],CHEMBL559462_active,MK14,Active
+Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCCCO)cc1,CHEMBL477348_active,MK14,Active
+Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(CSc2ccncc2)cc1,CHEMBL40138_active,MK14,Active
+CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)[nH]n1,CHEMBL62459_active,MK14,Active
+CONC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N3CCCN(C)CC3)n2)c1,CHEMBL225088_active,MK14,Active
+CN1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(NCc3ccccc3)n2)CC1,CHEMBL95365_active,MK14,Active
+CCN(C(=O)c1ccc2c(c1)CCC2)c1ccnc(N[C@@H](C)c2ccccc2)n1,CHEMBL1091260_active,MK14,Active
+CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCc3cccs3)c2)[nH]1,CHEMBL452471_active,MK14,Active
+O=C(NCCCn1cnc(-c2ccc(F)cc2)c1-c1ccncc1)c1ccccc1,CHEMBL199247_active,MK14,Active
+COCCNc1nccc(-c2[nH]c(C3OCC(C)(C(=O)NCC4CC4)CO3)nc2-c2ccc(F)cc2)n1,CHEMBL67911_active,MK14,Active
+CC(C)(C)c1cc(NC(=O)NCc2ccccc2)n(-c2ccccc2)n1,CHEMBL84928_active,MK14,Active
+CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)ccc2C)n1,CHEMBL246356_active,MK14,Active
+CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCCc4ccccc43)c2)[nH]1,CHEMBL494879_active,MK14,Active
+Clc1ccc(-c2n[nH]c(C3CCN(Cc4ccncc4)CC3)c2-c2ccncn2)cc1,CHEMBL1093301_active,MK14,Active
+O=CCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2)n1,CHEMBL196369_active,MK14,Active
+C[C@@H]1CN(c2n[nH]c3c(Cl)cccc23)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl,CHEMBL605790_active,MK14,Active
+Fc1ccc(-c2n[nH]c(C3CCCNC3)c2-c2ccncc2)cc1,CHEMBL1091552_active,MK14,Active
+Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2nc(N)[nH]c(=O)c2c1,CHEMBL496313_active,MK14,Active
+Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2[nH]c(=O)ccc2c1,CHEMBL495917_active,MK14,Active
+CC(C)[C@H](C)Nc1cc(-c2[nH]c(=O)[nH]c2-c2ccc(F)cc2)ccn1,CHEMBL1173078_active,MK14,Active
+CCn1c(=O)n(CC)c2cc(-c3[nH]cnc3-c3cccc(C)c3)ccc21,CHEMBL170631_active,MK14,Active
+N#Cc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,CHEMBL158989_active,MK14,Active
+CCOc1cccc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn12,CHEMBL520564_active,MK14,Active
+Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)NCCO)cc3)ccnc21,CHEMBL1092754_active,MK14,Active
+COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)c2cc1OCCN1CCCCC1,CHEMBL188167_active,MK14,Active
+Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(NCCCN2CCCC2)n1,CHEMBL426969_active,MK14,Active
+CCOc1ccc(C(=O)Nc2cc(NC(=O)c3cccc(N(C)C)c3)ccc2C)cc1OCC,CHEMBL187378_active,MK14,Active
+Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,CHEMBL366255_active,MK14,Active
+Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc([N+](=O)[O-])cc34)c2)c1,CHEMBL526560_active,MK14,Active
+CNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc6c(c5)NC(=O)C6(C)C)nccc34)ccc2n1,CHEMBL576985_active,MK14,Active
+CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)CNC(=O)c3cccnc3)c2)n1,CHEMBL1209276_active,MK14,Active
+Fc1ccc(-c2c(-c3ccncc3)[nH]c3nccnc23)cc1,CHEMBL143307_active,MK14,Active
+Cc1ccc(C(N)=O)cc1Nc1nc(NC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)nc(N[C@H]2CCNC2)n1,CHEMBL224956_active,MK14,Active
+CCNC(=O)c1ccc(C)c(N2CC3N=C(NC4CCCC4)SC3C2=O)c1,CHEMBL254365_active,MK14,Active
+CCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](Cc2ccc(OC)cc2)CC3)n1,CHEMBL1094013_active,MK14,Active
+CCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](COCc2ccc(OC)cc2)CC3)n1,CHEMBL383348_active,MK14,Active
+C[C@H](Nc1nccc(N(CC2CCNCC2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1,CHEMBL1090230_active,MK14,Active
+C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2cccc(C(N)=O)c2)n1)c1ccccc1,CHEMBL481354_active,MK14,Active
+N[C@H](CNc1cc(-c2ccncn2)c(-c2cccc(C(F)(F)F)c2)nn1)Cc1ccccc1,CHEMBL197267_active,MK14,Active
+Nc1nccc(-c2[nH]c(-c3ccccc3)nc2-c2ccccc2)n1,CHEMBL302728_active,MK14,Active
+CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)C3CCCC[C@H]3C(=O)O)c2)n1,CHEMBL1209638_active,MK14,Active
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(Nc3ccccc3)ncc2c1,CHEMBL215863_active,MK14,Active
+Cc1ccc(C(=O)NCCCC2CCCCC2)cc1C(=O)Nc1ccc(N)nc1,CHEMBL520718_active,MK14,Active
+COc1ccc(CNC2CCCC2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc12,CHEMBL425393_active,MK14,Active
+CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)no1,CHEMBL302379_active,MK14,Active
+CCOc1ccc2c(-c3c(-c4cccc(C)n4)nn4c3CCC4)ccnc2c1,CHEMBL120587_active,MK14,Active
+Cc1cccc(-n2nc(C(C)(C)C)cc2/C(=N/O)C(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)c1,CHEMBL450809_active,MK14,Active
+CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1,CHEMBL308003_active,MK14,Active
+Nc1c(C(=O)c2cccc(C#CCN3CCCCC3)c2)cnn1-c1ccc(F)cc1,CHEMBL382175_active,MK14,Active
+Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccc(-c4ccccc4)cc3)n2)cc1,CHEMBL14187_active,MK14,Active
+COC(=O)c1cn2ncnc(-c3c(O)[nH]c4cc(F)ccc34)c2c1C,CHEMBL400486_active,MK14,Active
+CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccco3)c2)[nH]1,CHEMBL481882_active,MK14,Active
+CC(C)c1onc(-c2ccc(F)cc2)c1-c1ccnc(NC2CCOCC2)c1,CHEMBL569552_active,MK14,Active
+COc1nc2[nH]cc(C(=O)C(=O)N(C)C)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1,CHEMBL597429_active,MK14,Active
+Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2ccccc2)s1,CHEMBL186177_active,MK14,Active
+CC(=O)Nc1ccc(C)c(C(=O)Nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2)c1,CHEMBL271201_active,MK14,Active
+CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(Cc2ccccc2)n1,CHEMBL141294_active,MK14,Active
+Cc1ccc(C(=O)NCc2ccccc2)cc1Nc1nc(N[C@H]2CCNC2)nc(N(C)CC(C)(C)C)n1,CHEMBL415169_active,MK14,Active
+CCN(C(=O)c1ccc2ccccc2c1)c1ccnc(N[C@@H](C)c2ccccc2)n1,CHEMBL1092974_active,MK14,Active
+O=C(Nc1ccc(Cl)c(COc2cccnc2)c1)c1cc(F)cc(N2CCOCC2)c1,CHEMBL194436_active,MK14,Active
+CNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2ccccn2)c1,CHEMBL258653_active,MK14,Active
+CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)CN3CCCC3=O)c2)n1,CHEMBL1209407_active,MK14,Active
+O=C(c1c(F)cccc1F)N1CCc2c(cnn2-c2ccccc2Cl)C1,CHEMBL242482_active,MK14,Active
+CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc(O)c4)c(-c4ccncc4)nn23)cc1,CHEMBL1087650_active,MK14,Active
+Fc1ccc(-c2ncn(CCCNCc3ccccc3)c2-c2ccncc2)cc1,CHEMBL129748_active,MK14,Active
+Fc1ccc(-c2ncn(CCCOc3ccccc3)c2-c2ccncc2)cc1,CHEMBL339699_active,MK14,Active
+CCn1c(=O)n(CC)c2cc(-c3[nH]c(-c4cccnc4)nc3-c3cccc(C)c3)ccc21,CHEMBL172286_active,MK14,Active
+Cc1cccc(-c2nc(C3CCNCC3)[nH]c2-c2ccc3c(c2)n(C)c(=O)n3C)c1,CHEMBL172232_active,MK14,Active
+CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccccn3)c2)[nH]1,CHEMBL481883_active,MK14,Active
+O=c1cnn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl,CHEMBL1080052_active,MK14,Active
+Cc1ccc(NC(=O)CC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL516908_active,MK14,Active
+COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1C(=O)NC1CC1,CHEMBL1208830_active,MK14,Active
+CCN(C(=O)c1ccc2occc2c1)c1ccnc(N[C@@H](C)c2ccccc2)n1,CHEMBL1093219_active,MK14,Active
+CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1,CHEMBL574738_active,MK14,Active
+OC1(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)CCCCCC1,CHEMBL277409_active,MK14,Active
+O=c1c(-c2ccc(F)cc2)c(-c2ccnc(NC3CC3)n2)n2n1CCC2,CHEMBL94178_active,MK14,Active
+Cc1cccc(-c2[nH]ncc2-c2ccnc3ccccc23)n1,CHEMBL129677_active,MK14,Active
+COc1cc(Nc2ncnc(-n3c(Nc4c(C)cccc4C)nc4ccccc43)n2)cc(OC)c1OC,CHEMBL270692_active,MK14,Active
+COc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(-c2cccnc2)c2ccccc12,CHEMBL1208955_active,MK14,Active
+C[C@H](Nc1nccc(-c2[nH]c(Cc3cccc(C(N)=O)c3)nc2-c2ccc(F)cc2)n1)c1ccccc1,CHEMBL481761_active,MK14,Active
+COc1c(NC(=O)Nc2cccc3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,CHEMBL245230_active,MK14,Active
+CC(=O)Nc1cccc(NC(=O)c2ccc(C)c(-c3ccc(C(=O)Nc4cccc(C#N)c4)cc3)c2)c1,CHEMBL476752_active,MK14,Active
+OC1(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)CCCC1,CHEMBL23828_active,MK14,Active
+Fc1ccc(-c2ncn(C3CC3)c2-c2ccncc2)cc1,CHEMBL126023_active,MK14,Active
+CSc1ccccc1-n1cnc(-c2ccc(F)cc2)c1-c1ccncc1,CHEMBL338820_active,MK14,Active
+Fc1ccc(-c2ncn(CCCSc3ccccc3)c2-c2ccncc2)cc1,CHEMBL129240_active,MK14,Active
+Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(N(C)C2CCN(C)CC2)n1,CHEMBL366080_active,MK14,Active
+CC(C)Nc1cc(-c2nc3ccccc3nc2-c2ccc(F)cc2)ccn1,CHEMBL565564_active,MK14,Active
+CCOCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(N[C@@H](C)c2ccccc2)n1,CHEMBL436102_active,MK14,Active
+Cc1ccc(C(N)=O)cc1Nc1nc(N[C@H]2CCNC2)nc(N(C)CC(C)c2ccccc2)n1,CHEMBL441557_active,MK14,Active
+CC(C)C1=NNC2C=CC(CCc3ccc(F)cc3F)=CN12,CHEMBL610487_active,MK14,Active
+Fc1ccc(-c2c(-c3ccncc3)oc3cccnc23)cc1,CHEMBL142523_active,MK14,Active
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)nc1,CHEMBL272902_active,MK14,Active
+Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2[nH]ncc2c1,CHEMBL495902_active,MK14,Active
+Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1,CHEMBL101035_active,MK14,Active
+CN1CCC(O)(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)CC1,CHEMBL281145_active,MK14,Active
+Fc1ccc(-c2[nH]c(-c3c(F)c(F)nc(F)c3F)nc2-c2ccncc2)cc1,CHEMBL63442_active,MK14,Active
+CCn1c(=O)n(CC)c2cc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)ccc21,CHEMBL355790_active,MK14,Active
+COc1c(NC(=O)Cc2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,CHEMBL1208889_active,MK14,Active
+Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(NCCCN2CCOCC2)n1,CHEMBL359797_active,MK14,Active
+Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2cccnc2)cc1,CHEMBL182396_active,MK14,Active
+Cc1ccc(C(=O)NCC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL476978_active,MK14,Active
+Cc1[nH]c2ccc(C(=O)C(=O)N(C)C)cc2c1C(=O)N1CCC(Cc2ccc(F)cc2)CC1,CHEMBL603682_active,MK14,Active
+CCN(C(=O)c1cccc2c1OCC2)c1ccnc(N[C@@H](C)c2ccccc2)n1,CHEMBL1091259_active,MK14,Active
+COc1ccc(N(C(=O)Nc2ccccc2Cl)c2ccnc(N[C@@H](C)C(C)(C)O)n2)cc1,CHEMBL379760_active,MK14,Active
+CNc1ncc2cc(-c3cc(C(=O)Nc4ccc(OC5CCN(C)CC5)cc4)ccc3C)ccc2n1,CHEMBL427226_active,MK14,Active
+COc1ccc(CNC2CCOCC2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc12,CHEMBL200017_active,MK14,Active
+O=c1c(-c2ccc(F)cc2)c(-c2ccnc(NCC3CC3)n2)n2n1CCC2,CHEMBL90424_active,MK14,Active
+Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ccnc4ccc([N+](=O)[O-])cc34)c2)cc1,CHEMBL568874_active,MK14,Active
+O=C(NCCN1CCCCC1)c1ccc(-c2cc(-c3ccncc3)c(-c3ccccc3)[nH]2)cc1,CHEMBL90169_active,MK14,Active
+CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCc3cccnc3)c2)[nH]1,CHEMBL482112_active,MK14,Active
+Cc1nc(-c2ccc(-c3cc(C(=O)NC4CC4)ccc3C)cc2)no1,CHEMBL496130_active,MK14,Active

Sanitized/Actives/actives_table_NRAM_sanitized.csv

@@ -0,0 +1,99 @@
+SMILES,Molecule Name,Target Name,Type
+CCN(CC)C(=O)[C@@H]1OC(C(O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,CHEMBL344548_active,NRAM,Active
+C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@@H](NC(C)=O)[C@@](C)(CCC)OC,CHEMBL400553_active,NRAM,Active
+CC[C@@H](CCc1ccccc1)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O,CHEMBL81286_active,NRAM,Active
+CCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(=O)C(F)(F)F,CHEMBL350298_active,NRAM,Active
+C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@@H](NC(C)=O)[C@@H]1CCC=CCO1,CHEMBL251786_active,NRAM,Active
+CCN(CC)C(=O)[C@@H]1OC(C(O)O)=C[C@H](N)[C@H]1NC(C)=O,CHEMBL1161284_active,NRAM,Active
+CCC(CC)O[C@H]1C=C(C(=O)O)C[C@H](NC(=N)N)[C@@H]1NC(C)=O,CHEMBL81717_active,NRAM,Active
+CCC(C)O[C@H]1C=C(C(=O)O)C[C@H](NC(=N)N)[C@@H]1NC(C)=O,CHEMBL311059_active,NRAM,Active
+CC(=O)N[C@H]1C([C@@H](O)[C@@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N,CHEMBL278874_active,NRAM,Active
+C=C[C@H](OC)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\C,CHEMBL254679_active,NRAM,Active
+CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,CHEMBL147283_active,NRAM,Active
+CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(O)O)=C[C@H](N)[C@H]1NC(C)=O,CHEMBL1161290_active,NRAM,Active
+C=CC[C@H](OC)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\C,CHEMBL254884_active,NRAM,Active
+CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(=O)CC,CHEMBL349042_active,NRAM,Active
+CC(=O)NC1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1[C@H](O)C(O)CO,CHEMBL193303_active,NRAM,Active
+CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1,CHEMBL1229_active,NRAM,Active
+CCC(CC)[C@H](NC(C)=O)[C@@H]1C[C@@H](C(=O)O)C[C@H]1N=C(N)N,CHEMBL136111_active,NRAM,Active
+CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N,CHEMBL139367_active,NRAM,Active
+CCN(CC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@@H]1NC(C)=O,CHEMBL98262_active,NRAM,Active
+C=CC[C@H](CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O,CHEMBL311288_active,NRAM,Active
+CC[C@@H](CCC1CCCCC1)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O,CHEMBL315261_active,NRAM,Active
+CCCCCCC[C@H](CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O,CHEMBL310004_active,NRAM,Active
+CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(C(O)O)O[C@H]1C(O)[C@H](O)CO,CHEMBL348207_active,NRAM,Active
+C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@@H](NC(C)=O)[C@](C)(O)CCC,CHEMBL251787_active,NRAM,Active
+C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@@H](NC(C)=O)[C@@H](O)CCC,CHEMBL253410_active,NRAM,Active
+CCC(CC)C(NC(C)=O)[C@@H]1[C@@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N,CHEMBL332608_active,NRAM,Active
+C=CC[C@H](O)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\C,CHEMBL253625_active,NRAM,Active
+CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O,CHEMBL73669_active,NRAM,Active
+CCCN(CCc1cccc(-c2ccccc2)c1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O,CHEMBL352318_active,NRAM,Active
+CCCN(CCc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O,CHEMBL98906_active,NRAM,Active
+CCC(C)O[C@H]1C=C(C(=O)O)C[C@H](N)[C@@H]1NC(C)=O,CHEMBL309192_active,NRAM,Active
+C=C[C@H](O)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\C,CHEMBL399060_active,NRAM,Active
+CC(=O)Nc1ccc(C(=O)O)cc1NC(=N)N,CHEMBL55440_active,NRAM,Active
+C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@@H](NC(C)=O)[C@@H](O)CC,CHEMBL253839_active,NRAM,Active
+C=CC[C@@H](CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O,CHEMBL81777_active,NRAM,Active
+CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(=O)C(F)(F)F,CHEMBL348066_active,NRAM,Active
+CCCN(CCc1cccc(O)c1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O,CHEMBL167253_active,NRAM,Active
+CC(=O)N[C@H]1[C@H](N2CCCCC2)C=C(C(=O)O)C[C@@H]1N,CHEMBL23009_active,NRAM,Active
+CCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O,CHEMBL317571_active,NRAM,Active
+CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N1C(C)CCC1C,CHEMBL163966_active,NRAM,Active
+CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,CHEMBL318452_active,NRAM,Active
+CC(=O)NC(C(=O)O)[C@@H]1CCC(=C2SCCCS2)C1,CHEMBL57348_active,NRAM,Active
+CC(=O)N[C@H]1[C@H](N2CCCCCC2)C=C(C(=O)O)C[C@@H]1N,CHEMBL278852_active,NRAM,Active
+CC(=O)N[C@H]1[C@H](N2CCCCC[C@@H]2CO)C=C(C(=O)O)C[C@@H]1N,CHEMBL25549_active,NRAM,Active
+C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@@H](NC(C)=O)[C@H]1CC=CCO1,CHEMBL254885_active,NRAM,Active
+CC[C@H](CCc1ccccc1)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O,CHEMBL79499_active,NRAM,Active
+CC(=O)N[C@H]1[C@H](N2CCCCCCC2)C=C(C(=O)O)C[C@@H]1N,CHEMBL22350_active,NRAM,Active
+CCN(CC)C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N,CHEMBL301435_active,NRAM,Active
+CC[C@@H](CC1CCCCC1)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O,CHEMBL430814_active,NRAM,Active
+CCCN(CCCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O,CHEMBL352694_active,NRAM,Active
+CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OC1CCCC1,CHEMBL54479_active,NRAM,Active
+C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@@H](NC(C)=O)[C@@H]1CC=CCO1,CHEMBL400552_active,NRAM,Active
+CC(=O)N[C@H]1[C@H](N2C3CCCC2CC3)C=C(C(=O)O)C[C@@H]1N,CHEMBL22808_active,NRAM,Active
+CC(=O)N[C@H]1[C@H](N2CCCC2)C=C(C(=O)O)C[C@@H]1N,CHEMBL280383_active,NRAM,Active
+CC(=O)N[C@H]1[C@H](N2CCOCC2)C=C(C(=O)O)C[C@@H]1N,CHEMBL22803_active,NRAM,Active
+CCCC1CCN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)CC1,CHEMBL22943_active,NRAM,Active
+CC(=O)NC(C(=O)N1CCOCC1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N,CHEMBL292853_active,NRAM,Active
+CC(=O)N[C@H]1[C@H](N2CCCCCCCC2)C=C(C(=O)O)C[C@@H]1N,CHEMBL423292_active,NRAM,Active
+CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1cc[nH]n1,CHEMBL362993_active,NRAM,Active
+CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N(CCc1ccccc1)C1CC1,CHEMBL442774_active,NRAM,Active
+CCC(CC)Nc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO,CHEMBL307189_active,NRAM,Active
+CCCCC(NC(C)=O)[C@@H]1CC(C(=O)O)C[C@H]1N=C(N)N,CHEMBL119140_active,NRAM,Active
+CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(=O)C1CC1,CHEMBL350474_active,NRAM,Active
+CC(=O)N[C@H]1[C@H](N2CCC(C)CC2)C=C(C(=O)O)C[C@@H]1N,CHEMBL25495_active,NRAM,Active
+CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N1C(C)CCN1C,CHEMBL1161504_active,NRAM,Active
+CCC1CCN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)CC1,CHEMBL25333_active,NRAM,Active
+CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OC1CCCCC1,CHEMBL51955_active,NRAM,Active
+CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OCCCc1ccc(-c2ccccc2)cc1,CHEMBL81083_active,NRAM,Active
+CC(=O)N[C@H]1[C@H](N2CCC2)C=C(C(=O)O)C[C@@H]1N,CHEMBL406252_active,NRAM,Active
+CC(=O)N[C@H]1[C@H](N(C)CCc2ccccc2)C=C(C(=O)O)C[C@@H]1N,CHEMBL113191_active,NRAM,Active
+CC(=O)N[C@H]1[C@@H](C(=O)N2C(C)CCC2C)OC(C(=O)O)=C[C@@H]1N,CHEMBL436250_active,NRAM,Active
+CC(=O)NC(C(=O)N1CCCCC1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N,CHEMBL57800_active,NRAM,Active
+CCCC1CCCCN1C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N,CHEMBL301233_active,NRAM,Active
+CCC1CCCCN1C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N,CHEMBL294169_active,NRAM,Active
+CC(=O)N[C@H]1[C@H](N(C)C2CCCCC2)C=C(C(=O)O)C[C@@H]1N,CHEMBL320788_active,NRAM,Active
+CCCN(CC1CC1)C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N,CHEMBL292393_active,NRAM,Active
+CC(=O)NC(C(=O)N1CCSCC1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N,CHEMBL411601_active,NRAM,Active
+CC(=O)NC(C(=O)NC(C)CCc1ccccc1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N,CHEMBL418456_active,NRAM,Active
+CC(=O)NC(C(=O)N1CCCCC1C)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N,CHEMBL294700_active,NRAM,Active
+CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1ccon1,CHEMBL365976_active,NRAM,Active
+CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1ccno1,CHEMBL190819_active,NRAM,Active
+CCC1(CC)CN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)C1,CHEMBL22349_active,NRAM,Active
+CCCN(CCc1ccc(Cc2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O,CHEMBL167936_active,NRAM,Active
+CCC1CCC(CC)N1C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O,CHEMBL168147_active,NRAM,Active
+CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N1CCCC1C,CHEMBL164976_active,NRAM,Active
+CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1nccs1,CHEMBL373336_active,NRAM,Active
+CCCCc1nnc([C@@H]2OC(C(=O)O)=C[C@H](N)[C@H]2NC(C)=O)n1CCC,CHEMBL70936_active,NRAM,Active
+CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1cscn1,CHEMBL426810_active,NRAM,Active
+CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1ncc[nH]1,CHEMBL195288_active,NRAM,Active
+COC(=O)[C@@H]1C[C@H](C(=O)O)O[C@H]1[C@H](CC(C)C)NC(C)=O,CHEMBL183817_active,NRAM,Active
+CC(=O)NC(C(=O)N1CCCC1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N,CHEMBL441790_active,NRAM,Active
+CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1Oc1ccccc1,CHEMBL298659_active,NRAM,Active
+CC(=O)N[C@@H](CC(C)C)[C@@H]1O[C@@H](C(=O)O)C[C@H]1c1c[nH]cn1,CHEMBL182628_active,NRAM,Active
+CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1c[nH]cn1,CHEMBL195871_active,NRAM,Active
+CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OCc1ccccc1,CHEMBL310217_active,NRAM,Active
+CCN(Cc1ccccc1)C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N,CHEMBL56700_active,NRAM,Active
+CC(=O)NC(C(=O)N1CCC1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N,CHEMBL294427_active,NRAM,Active
+CC(=O)NC(C(=O)N1CCCCCC1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N,CHEMBL293591_active,NRAM,Active

Sanitized/Actives/actives_table_PA2GA_sanitized.csv

@@ -0,0 +1,100 @@
+SMILES,Molecule Name,Target Name,Type
+CCCCCCCCCCCCNC(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1,CHEMBL85885_active,PA2GA,Active
+CCCCCCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(O)nc2)c(=O)nc1SCc1ccc(F)cc1,CHEMBL159260_active,PA2GA,Active
+CCCCCCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(OC)nc2)c(=O)nc1SCc1ccc(F)cc1,CHEMBL57713_active,PA2GA,Active
+CCCCCCCCCCCCN(C)C(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1,CHEMBL87741_active,PA2GA,Active
+C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12,CHEMBL169_active,PA2GA,Active
+CCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(OCC)nc2)c(=O)nc1SCc1ccc(F)cc1,CHEMBL159838_active,PA2GA,Active
+Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1-c1ccccc1,CHEMBL357979_active,PA2GA,Active
+Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cc3c(c2n1Cc1ccccc1)CCCC3,CHEMBL180576_active,PA2GA,Active
+CCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(OC)nc2)c(=O)nc1SCc1ccc(F)cc1,CHEMBL162753_active,PA2GA,Active
+CCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(O)nc2)c(=O)nc1SCc1ccc(F)cc1,CHEMBL159308_active,PA2GA,Active
+CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1Cc1ccccc1,CHEMBL436456_active,PA2GA,Active
+Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3ccccc3c2n1CC1CCCCC1,CHEMBL425696_active,PA2GA,Active
+CCCCCCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(=O)n(C)c2)c(=O)nc1SCc1ccc(F)cc1,CHEMBL158383_active,PA2GA,Active
+CCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(=O)n(CCO)c2)c(=O)nc1SCc1ccc(F)cc1,CHEMBL161747_active,PA2GA,Active
+CCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(=O)n(CC(=O)NC)c2)c(=O)nc1SCc1ccc(F)cc1,CHEMBL350791_active,PA2GA,Active
+CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1-c1ccccc1,CHEMBL356606_active,PA2GA,Active
+NC(=O)C(=O)c1c(C2CC2)n(Cc2ccccc2-c2ccccc2)c2cccc(OCC(=O)O)c12,CHEMBL347957_active,PA2GA,Active
+Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1c(Cl)cccc1Cl,CHEMBL345488_active,PA2GA,Active
+Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3c(c2n1Cc1ccccc1)CCC3,CHEMBL361552_active,PA2GA,Active
+CCCCCCCCNC(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1,CHEMBL82900_active,PA2GA,Active
+CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1,CHEMBL148674_active,PA2GA,Active
+CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1cccc(Cl)c1,CHEMBL345986_active,PA2GA,Active
+CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3c(c2n1Cc1ccccc1)CCC3,CHEMBL179658_active,PA2GA,Active
+Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1cccc(-c2ccccc2)c1,CHEMBL355944_active,PA2GA,Active
+CCc1c(C(=O)C(N)=O)c2c(CC(=O)O)cc(C)cc2n1Cc1ccccc1,CHEMBL347748_active,PA2GA,Active
+CCCCCCCCn1c(C)c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc21,CHEMBL433701_active,PA2GA,Active
+Cc1c(C(=O)C(N)=O)c2c(OC(C)C(=O)O)cccc2n1Cc1ccccc1,CHEMBL422667_active,PA2GA,Active
+Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1cccc2ccccc12,CHEMBL357804_active,PA2GA,Active
+Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1Cl,CHEMBL148795_active,PA2GA,Active
+Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3c(c2n1Cc1ccccc1F)CCC3,CHEMBL179118_active,PA2GA,Active
+Cc1c(CC(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1-c1ccccc1,CHEMBL423762_active,PA2GA,Active
+Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3c(c2n1Cc1cccc(F)c1)CCC3,CHEMBL179966_active,PA2GA,Active
+Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3c(c2n1Cc1ccccc1)CCCC3,CHEMBL425869_active,PA2GA,Active
+Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1,CHEMBL346196_active,PA2GA,Active
+CCc1c(C(=O)C(N)=O)c2c(OC(C)C(=O)O)cccc2n1Cc1ccccc1,CHEMBL148649_active,PA2GA,Active
+CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3c(c2n1Cc1ccccc1)CCCC3,CHEMBL435488_active,PA2GA,Active
+CCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(=O)n(CC(=O)O)c2)c(=O)nc1SCc1ccc(F)cc1,CHEMBL158773_active,PA2GA,Active
+CCc1c(C(=O)C(N)=O)c2c(OC)cc3ccccc3c2n1Cc1ccccc1,CHEMBL514841_active,PA2GA,Active
+CCCCCCCCN(C)C(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1,CHEMBL87375_active,PA2GA,Active
+Cc1ccccc1Cn1c(C)c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc21,CHEMBL423219_active,PA2GA,Active
+CCc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)c(C)cc2n1Cc1ccccc1,CHEMBL359304_active,PA2GA,Active
+CC(=O)O[C@H]1CC2[C@@]3(C)CCCC(C)(C)C3CC[C@@]2(C)C2CC=C(C=O)[C@H](C=O)[C@]21C,CHEMBL292645_active,PA2GA,Active
+CCc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1cccc(Cl)c1,CHEMBL148601_active,PA2GA,Active
+CCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(=O)n(CC)c2)c(=O)nc1SCc1ccc(F)cc1,CHEMBL159941_active,PA2GA,Active
+NC(=O)Cc1c(Br)n(Cc2ccccc2)c2cc(Cl)c(OCCCC(=O)O)cc12,CHEMBL356699_active,PA2GA,Active
+O=C(O)CC[C@@H](CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1,CHEMBL434630_active,PA2GA,Active
+Cc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1-c1ccccc1,CHEMBL423205_active,PA2GA,Active
+CCc1c(C(=O)C(N)=O)c2c(OC(CCc3ccccc3)C(=O)O)cccc2n1Cc1ccccc1,CHEMBL358155_active,PA2GA,Active
+CCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(=O)n(C)c2)c(=O)nc1SCc1ccc(F)cc1,CHEMBL350578_active,PA2GA,Active
+NC(=O)C(=O)c1c(C2CC2)n(Cc2ccccc2)c2cccc(OCC(=O)O)c12,CHEMBL358163_active,PA2GA,Active
+CCc1c(C(=O)C(N)=O)c2c(CC(=O)O)cccc2n1S(=O)(=O)c1ccccc1,CHEMBL421780_active,PA2GA,Active
+CCc1c(C(=O)C(N)=O)c2c(OCC(C)=O)cccn2c1Cc1ccccc1-c1ccccc1,CHEMBL517821_active,PA2GA,Active
+CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3ccccc3c2n1Cc1ccccc1,CHEMBL515637_active,PA2GA,Active
+CCc1c(C(=O)C(N)=O)c2c(OC)cccn2c1Cc1ccccc1-c1ccccc1,CHEMBL478821_active,PA2GA,Active
+CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1C(=O)c1ccccc1,CHEMBL347052_active,PA2GA,Active
+Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccc(-c2ccccc2)cc1,CHEMBL148861_active,PA2GA,Active
+NC(=O)Cc1c(C2CC2)n(Cc2ccccc2)c2ccc(OCCCC(=O)O)cc12,CHEMBL145978_active,PA2GA,Active
+CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1,CHEMBL332993_active,PA2GA,Active
+CCc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cccc2n1Cc1ccccc1,CHEMBL514692_active,PA2GA,Active
+O=C(O)C[C@@H](CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1,CHEMBL151141_active,PA2GA,Active
+COC(=O)COc1cc2c(c3c1c(C(=O)C(N)=O)c(C)n3Cc1ccccc1F)CCC2,CHEMBL433767_active,PA2GA,Active
+NC(=O)Cc1c(C2CC2)n(Cc2ccccc2)c2ccc(OCCCP(=O)(O)O)cc12,CHEMBL356306_active,PA2GA,Active
+CCCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1-c1ccccc1,CHEMBL149952_active,PA2GA,Active
+Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3c(c2n1Cc1ccc(F)cc1)CCC3,CHEMBL178675_active,PA2GA,Active
+CCCCc1nc(C2=NOC(C(=O)OCC)C2)c(Cl)[nH]1,CHEMBL330852_active,PA2GA,Active
+CCc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cc3ccccc3c2n1Cc1ccccc1,CHEMBL446349_active,PA2GA,Active
+CCCCc1nc(C2=NOC(C#N)C2)c(Cl)[nH]1,CHEMBL123168_active,PA2GA,Active
+CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cc3c(c2n1Cc1ccccc1)CCCC3,CHEMBL178405_active,PA2GA,Active
+COC(=O)COc1cc2c(c3c1c(C(=O)C(N)=O)c(C)n3Cc1ccccc1)CCC2,CHEMBL425697_active,PA2GA,Active
+CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cc3c(c2n1Cc1ccccc1)CCC3,CHEMBL179309_active,PA2GA,Active
+COC(=O)COc1cc2c(c3c1c(C(=O)C(N)=O)c(C)n3Cc1ccccc1)CCCC2,CHEMBL180063_active,PA2GA,Active
+NC(=O)Cc1c(C2CC2)n(Cc2ccccc2)c2ccc(O)cc12,CHEMBL146267_active,PA2GA,Active
+COC(=O)COc1cc2c(c3c1c(C(=O)C(N)=O)c(C)n3Cc1cccc(F)c1)CCC2,CHEMBL178187_active,PA2GA,Active
+CCCCc1nc(C2=NOC(c3ccccc3)C2)c(Cl)[nH]1,CHEMBL123608_active,PA2GA,Active
+Cc1c(CC(N)=O)c2cc(OCc3ccccc3C(=O)O)ccc2n1Cc1ccccc1,CHEMBL440174_active,PA2GA,Active
+COC(=O)COc1cc2ccccc2c2c1c(C(=O)C(N)=O)c(C)n2CC1CCCCC1,CHEMBL178260_active,PA2GA,Active
+CCCCc1nc(C2=NOC(CO)C2)c(Cl)[nH]1,CHEMBL121517_active,PA2GA,Active
+CCCCc1nc(C2=NOC(C(=O)Oc3ccccc3)C2)c(Cl)[nH]1,CHEMBL123164_active,PA2GA,Active
+COC1=CC(=O)C(O)=C(C[C@@]2(C)CC[C@]3(C)C(C)=CCC[C@H]3[C@H]2C)C1=O,CHEMBL477692_active,PA2GA,Active
+CCCCc1nc(C2=NOC(CC(=O)OC)C2)c(Cl)[nH]1,CHEMBL122724_active,PA2GA,Active
+CCCCCCCCCCCCCCOc1ccc(N2CCN(C(=O)c3ccc(Cc4noc(=O)[nH]4)cc3)CC2)cc1,CHEMBL1099342_active,PA2GA,Active
+O=C(COc1ccc(SCCCCc2ccccc2)cc1)COc1ccc(C(=O)O)cc1,CHEMBL85768_active,PA2GA,Active
+Cc1c(C(=O)C(N)=O)c2c(OCCCC(=O)O)cccc2n1Cc1ccccc1-c1ccccc1,CHEMBL359148_active,PA2GA,Active
+CCCCc1nc(C2=NOC(C(=O)OC)C2)c(Cl)[nH]1,CHEMBL123104_active,PA2GA,Active
+COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccccc1-c1ccccc1,CHEMBL356859_active,PA2GA,Active
+COc1ccc2c(c1)c(CC(N)=O)c(C1CC1)n2Cc1ccccc1,CHEMBL149128_active,PA2GA,Active
+COc1ccc2c(c1)c(CC(=O)NN)c(C1CC1)n2Cc1ccccc1,CHEMBL434129_active,PA2GA,Active
+CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCOc2ccc(C(=O)O)cc2F)c2ccccc12,CHEMBL87837_active,PA2GA,Active
+CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCOc2ccc(C(=O)O)cc2Cl)c2ccccc12,CHEMBL316182_active,PA2GA,Active
+CCc1c(CC(N)=O)c2cc(OCc3ccccc3C(=O)O)ccc2n1Cc1ccccc1,CHEMBL342549_active,PA2GA,Active
+CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCOc2ccc(C(=O)O)cc2C)c2ccccc12,CHEMBL315812_active,PA2GA,Active
+COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc(OCc2ccccc2)c1,CHEMBL422127_active,PA2GA,Active
+CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCOc2c(F)cc(C(=O)O)cc2F)c2ccccc12,CHEMBL418936_active,PA2GA,Active
+Cc1c(CC(N)=O)c2cc(OCCCC(=O)O)ccc2n1CC1CCCCC1,CHEMBL146055_active,PA2GA,Active
+CCCCCCCCCCn1c(C)c(CC(N)=O)c2cc(OCCCC(=O)O)ccc21,CHEMBL346679_active,PA2GA,Active
+COC(=O)COc1cc2c(c3c1c(C(=O)C(N)=O)c(C)n3Cc1ccc(F)cc1)CCC2,CHEMBL178140_active,PA2GA,Active
+Cc1c(CC(=O)NN)c2cc(-c3ccccc3)ccc2n1Cc1ccccc1,CHEMBL149602_active,PA2GA,Active
+CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=CCC(C2=CC(=O)OC2O)OC1O,CHEMBL109073_active,PA2GA,Active
+COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc(-c2ccccc2)c1,CHEMBL150101_active,PA2GA,Active

Sanitized/Actives/actives_table_TRY1_sanitized.csv

@@ -0,0 +1,450 @@
+SMILES,Molecule Name,Target Name,Type
+NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)c1nc2ccccc2s1,CHEMBL179910_active,TRY1,Active
+CC(O)[C@@H](C(=O)N[C@H](C)c1ccccc1)N(C)C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCCN=C(N)N,CHEMBL105819_active,TRY1,Active
+O=C1O[C@H]2CCC[C@@H]2[C@@H]1Sc1ccccc1,CHEMBL100989_active,TRY1,Active
+N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)C(=O)NCCc1ccccc1,CHEMBL28817_active,TRY1,Active
+CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(=N)N,CHEMBL273196_active,TRY1,Active
+N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)C(=O)NCc1ccccc1,CHEMBL28365_active,TRY1,Active
+N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCC2CC[C@@](N)(Cc3ccccc3)CN21)C(=O)c1nc2ccccc2s1,CHEMBL27852_active,TRY1,Active
+Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)[C@](C)(CC(C)C)C2,CHEMBL11181_active,TRY1,Active
+N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)s1,CHEMBL420540_active,TRY1,Active
+N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)cc1,CHEMBL1159687_active,TRY1,Active
+CC1=CCN(C(=O)[C@H](Cc2ccc(C(=N)N)cc2)NS(=O)(=O)c2ccc3c(c2)CN(C)CC3)[C@@H](C(=O)O)C1,CHEMBL430526_active,TRY1,Active
+O=C1O[C@H]2CCC[C@@H]2[C@@H]1Cc1ccccc1,CHEMBL101030_active,TRY1,Active
+N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nc2ccccc2s1,CHEMBL282830_active,TRY1,Active
+O=C(O)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12,CHEMBL197593_active,TRY1,Active
+CS(=O)(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1,CHEMBL268640_active,TRY1,Active
+N=C(N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N21)C(=O)c1nccs1,CHEMBL324413_active,TRY1,Active
+N=C(N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N21)C(=O)c1nc2ccccc2s1,CHEMBL352928_active,TRY1,Active
+CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nccs1,CHEMBL451184_active,TRY1,Active
+CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1)C1CCCCC1,CHEMBL363003_active,TRY1,Active
+CS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1,CHEMBL7860_active,TRY1,Active
+CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCCC1C(=O)N[C@H]1CCCN(C(=N)N)C1O,CHEMBL112726_active,TRY1,Active
+CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCCC(C(=N)N)C1O,CHEMBL141574_active,TRY1,Active
+CN[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1)C(C)C,CHEMBL176063_active,TRY1,Active
+Clc1ccc(-n2cncn2)c(Cc2nc3c(NCCC4CCCCN4Cc4ccccc4)nccc3o2)c1,CHEMBL198978_active,TRY1,Active
+N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Nc2ccccc2)C(c2ccccc2)c2ccccc2)cc1,CHEMBL1159689_active,TRY1,Active
+COc1ccc2c(c1)CC[C@H](NS(=O)(=O)CC1CCCCC1)C(=O)N2CC(=O)N[C@H]1CCCN(C(=N)N)C1O,CHEMBL85238_active,TRY1,Active
+CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCCC(C(=N)N)C1O,CHEMBL423543_active,TRY1,Active
+N=C(N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)s1,CHEMBL208140_active,TRY1,Active
+CN[C@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1,CHEMBL361822_active,TRY1,Active
+CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc(C(=N)N)c1)C(=O)c1nc2ccccc2s1,CHEMBL366688_active,TRY1,Active
+N=C(N)c1coc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)c1,CHEMBL206205_active,TRY1,Active
+CCOC(=O)[C@]1(NS(=O)(=O)Cc2ccccc2)CCCN(CC(=O)N[C@H]2CCCN(C(=N)N)[C@@H]2O)C1=O,CHEMBL85282_active,TRY1,Active
+N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2cccc3cccnc23)CC1=O)C(=O)c1nccs1,CHEMBL355376_active,TRY1,Active
+N=C(N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N21)C(=O)c1nc2c(s1)CCC2,CHEMBL169291_active,TRY1,Active
+N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCNC(=O)C1=O,CHEMBL317527_active,TRY1,Active
+N=C(N)N1CCC(CC(=O)[C@@H]2Cc3cccc4c3N2C(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCO3)CC4)CC1,CHEMBL163312_active,TRY1,Active
+COC(=O)C[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCCC1C(=O)N[C@H]1CCCN(C(=N)N)C1O,CHEMBL112931_active,TRY1,Active
+CNC1(C(=O)N2CCC[C@H]2C(=O)NC(CCCN=C(N)N)C(=O)c2nc3ccccc3s2)CCCCC1,CHEMBL179961_active,TRY1,Active
+CC(=N)N1CCC(Oc2ccc3c(nc(C)n3Cc3ccc4ccc(C(=N)N)cc4c3)c2[N+](=O)[O-])CC1,CHEMBL25351_active,TRY1,Active
+CCS(=O)(=O)c1cc(-c2cc(C(=O)Nc3cccc(OC4CCCC4)c3)cc3ccc(C(=N)N)cc23)co1,CHEMBL320233_active,TRY1,Active
+N=C(N)c1ccc(CNC(=O)[C@H]2CCCN2C(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1,CHEMBL158939_active,TRY1,Active
+N=C(N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4c(c3)CCO4)C2=O)cc1,CHEMBL354456_active,TRY1,Active
+C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(C(=N)N)cc1,CHEMBL158405_active,TRY1,Active
+CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C(=N)N)c2)c(F)c1,CHEMBL358835_active,TRY1,Active
+N=C(N)c1cccc(-n2nncc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,CHEMBL157417_active,TRY1,Active
+CCS(=O)(=O)c1cc(-c2cc(C(=O)Nc3ccccc3)cc3ccc(C(=N)N)cc23)co1,CHEMBL321319_active,TRY1,Active
+CC(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1,CHEMBL175497_active,TRY1,Active
+CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1,CHEMBL368937_active,TRY1,Active
+C=CCN(CC(=O)O)C(=O)/C(C)=C/c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)cc1,CHEMBL85154_active,TRY1,Active
+CC(=N)N1CCC(Oc2ccc3nc(CCC(N)=O)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1,CHEMBL367725_active,TRY1,Active
+Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)s1,CHEMBL277695_active,TRY1,Active
+CC(C)(C)NC(=O)N1CCN(C(=O)N2C(=O)[C@H](CCCN=C(N)N)[C@H]2C(=O)O)CC1,CHEMBL71037_active,TRY1,Active
+N=C(N)c1ccc2[nH]c(-c3cc(Cl)cc(-c4cccc(N)c4)c3O)nc2c1,CHEMBL73737_active,TRY1,Active
+N=C(N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cn1,CHEMBL377681_active,TRY1,Active
+CC(=N)N1CCC(Oc2ccc(NC/C(C)=C/c3cccc(C(=N)N)c3)cc2[N+](=O)[O-])CC1,CHEMBL27228_active,TRY1,Active
+CC[C@](NC(=O)C(F)(F)F)(C(=O)N1CCC1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1,CHEMBL141347_active,TRY1,Active
+N=C(N)NCCCC(NC(=O)[C@@H]1CCCN1C(=O)N[C@H](C=O)Cc1ccccc1)C(=O)c1nc2ccccc2s1,CHEMBL176329_active,TRY1,Active
+N=C(N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4c(c3)CCO4)C2=O)s1,CHEMBL162452_active,TRY1,Active
+N=C(N)c1cccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,CHEMBL160489_active,TRY1,Active
+CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1C/C(C)=C/c1cccc(N)c1,CHEMBL24565_active,TRY1,Active
+CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1,CHEMBL421643_active,TRY1,Active
+CC(=N)N1CCC(Oc2ccc(NCc3ccc4ccc(C(=N)N)cc4c3)cc2[N+](=O)[O-])CC1,CHEMBL25034_active,TRY1,Active
+COC(=O)CN(c1ccc2c(c1)nc(C)n2Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(C(C)=N)CC1,CHEMBL355097_active,TRY1,Active
+CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C[C@@H]1CCCN(C(=N)N)C1)C(=O)c1nc2ccccc2s1,CHEMBL366625_active,TRY1,Active
+CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C1=NC(=O)C2C=CC=CC2=N1,CHEMBL102919_active,TRY1,Active
+CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc(O)c2ccccc2n1,CHEMBL367647_active,TRY1,Active
+N=C(N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccccc3)C2=O)cc1,CHEMBL162216_active,TRY1,Active
+CCOC(=O)C1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,CHEMBL357067_active,TRY1,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CSCC1C(=O)N[C@H](C=O)CCCN=C(N)N,CHEMBL141834_active,TRY1,Active
+NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)c1nccs1,CHEMBL151087_active,TRY1,Active
+CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1ccc2ccccc2c1,CHEMBL110780_active,TRY1,Active
+N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)C1C[C@@H]2CCCC[C@@H]2CN1,CHEMBL140359_active,TRY1,Active
+CC(=O)N1CC=C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1,CHEMBL421466_active,TRY1,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,CHEMBL141584_active,TRY1,Active
+CC(=O)N1CC(=O)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1,CHEMBL127773_active,TRY1,Active
+CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)C1CCCCC1,CHEMBL451242_active,TRY1,Active
+N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O,CHEMBL101049_active,TRY1,Active
+N=C(N)NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1=O)C(=O)c1nccs1,CHEMBL159695_active,TRY1,Active
+Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@H]1CCCN(C(=N)N)C1O,CHEMBL289389_active,TRY1,Active
+N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](c2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O,CHEMBL431429_active,TRY1,Active
+NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(CN2CCN(CCCc3ccccc3)CC2)n1,CHEMBL209604_active,TRY1,Active
+COC(=O)CN(c1ccc2nc(C)n(Cc3ccc4ccc(C(=N)N)cc4c3)c2c1)C1CCN(C(C)=N)CC1,CHEMBL172532_active,TRY1,Active
+CC(C)Oc1cc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)cc(OC2CCCC2)c1,CHEMBL418839_active,TRY1,Active
+N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@@H](NCC(=O)O)C2CCCCC2)cc1,CHEMBL278985_active,TRY1,Active
+N=C(N)N1CCC[C@H](NC(=O)C2CS[C@H]3CC[C@H](NS(=O)(=O)Cc4ccccc4)C(=O)N23)C1O,CHEMBL112727_active,TRY1,Active
+COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=N)N)cc3OC)c2=O)c1,CHEMBL416912_active,TRY1,Active
+CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2[nH]1,CHEMBL414655_active,TRY1,Active
+NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(CN2CCN(CCCCc3ccccc3)CC2)n1,CHEMBL378244_active,TRY1,Active
+CC(C)Oc1cccc(NC(=O)c2cc(C3CCOC3)c3cc(C(=N)N)ccc3c2)c1,CHEMBL421214_active,TRY1,Active
+N=C(N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)cc1,CHEMBL355378_active,TRY1,Active
+Cc1ccc(NS(=O)(=O)Cc2ccccc2F)c(=O)n1CC(=O)N[C@H](CCCN=C(N)N)C(=O)O,CHEMBL431292_active,TRY1,Active
+NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3cccs3)cc2)n1,CHEMBL213951_active,TRY1,Active
+CC(C)Oc1cc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)cc(OC(C)C)c1,CHEMBL111543_active,TRY1,Active
+CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1ccsc1,CHEMBL110755_active,TRY1,Active
+CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)C1CCCCC1,CHEMBL323401_active,TRY1,Active
+Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)s1,CHEMBL19666_active,TRY1,Active
+N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCc2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O,CHEMBL99281_active,TRY1,Active
+CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(c1ccccc1)c1ccccc1,CHEMBL94787_active,TRY1,Active
+NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCCCc3ccccc3)cc2)n1,CHEMBL214148_active,TRY1,Active
+CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1cccc2ccccc12,CHEMBL110898_active,TRY1,Active
+CN(C)C(=N)c1ccc(/C=C2/CCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1,CHEMBL151481_active,TRY1,Active
+CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc3ccccc3c2s1,CHEMBL361377_active,TRY1,Active
+CC[C@@H](C)NC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(C(=N)N)cc2)c1,CHEMBL192738_active,TRY1,Active
+Clc1cccc(Cc2nc3c(NCCC4CCCCN4)nccc3o2)c1,CHEMBL439678_active,TRY1,Active
+Cn1c(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)ccc1C(=N)N,CHEMBL540273_active,TRY1,Active
+COC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C1=O,CHEMBL1161499_active,TRY1,Active
+N=C(N)C1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccccc3)C2=O)C1O,CHEMBL140890_active,TRY1,Active
+CCc1ccc(OP(=O)(Oc2ccc(CC)cc2)C(NC(=O)OCc2ccccc2)c2ccc(NC(=N)N)cc2)cc1,CHEMBL208575_active,TRY1,Active
+N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1,CHEMBL273264_active,TRY1,Active
+N=C(N)c1ccc2[nH]c(Cc3nc4cc(C(=N)N)ccc4[nH]3)nc2c1,CHEMBL99951_active,TRY1,Active
+FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12)C1CCCCN1,CHEMBL198416_active,TRY1,Active
+COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1,CHEMBL327404_active,TRY1,Active
+NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NC/C=C/c3ccccc3)cc2)n1,CHEMBL276908_active,TRY1,Active
+COC(=O)CN(CCOc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1,CHEMBL320269_active,TRY1,Active
+NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCCc3ccccc3)cc2)n1,CHEMBL379561_active,TRY1,Active
+N=C(N)NCCCC(C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1Cc2ccccc2CN1,CHEMBL110291_active,TRY1,Active
+N=C(N)c1ccc(CC(=O)CN2C(=O)[C@@H](NS(=O)(=O)c3ccc4c(c3)CCO4)CCc3ccccc32)cc1,CHEMBL351256_active,TRY1,Active
+Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)cc1,CHEMBL19359_active,TRY1,Active
+CCOC(=O)N1C/C(=C/c2ccc(C(=N)N)cc2)C(=O)/C(=C\c2ccc(C(=N)N)cc2)C1,CHEMBL345492_active,TRY1,Active
+N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)c1,CHEMBL346857_active,TRY1,Active
+NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3ccccc3)cc2)n1,CHEMBL213780_active,TRY1,Active
+CCOC(=O)c1cc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1,CHEMBL433600_active,TRY1,Active
+N=C(N)c1ccc2cc(C(=O)Nc3ccc(CN)cc3)cc(Nc3ncccn3)c2c1,CHEMBL104166_active,TRY1,Active
+N=C(N)c1cccc(-c2nocc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,CHEMBL140072_active,TRY1,Active
+N=C(N)c1csc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)n1,CHEMBL381709_active,TRY1,Active
+NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1,CHEMBL213927_active,TRY1,Active
+CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1C/C=C/c1cccc(N)c1,CHEMBL24460_active,TRY1,Active
+N=C(N)NCCCC(NC(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)c1ccccc1)C(=O)c1nc2ccccc2s1,CHEMBL179210_active,TRY1,Active
+NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(CN2CCN(C(=O)CCCc3ccccc3)CC2)n1,CHEMBL213778_active,TRY1,Active
+COc1ccc(Cc2nc(C(=O)[C@H](CCCCN)NC(=O)OCc3ccccc3)no2)cc1,CHEMBL213698_active,TRY1,Active
+NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCc3ccccc3)cc2)n1,CHEMBL386704_active,TRY1,Active
+N=C(N)NCCCC(C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1NCCc2ccccc21,CHEMBL326417_active,TRY1,Active
+O=C(NCC#Cc1c[nH]cn1)[C@@H]1CCCN1C(=O)[C@H](NS(=O)(=O)Cc1ccccc1)C(c1ccccc1)c1ccccc1,CHEMBL407631_active,TRY1,Active
+N=C(N)N1CCC(C(NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)CC1,CHEMBL163251_active,TRY1,Active
+CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N[C@@H]1CCCN(C(=N)N)C1O,CHEMBL544222_active,TRY1,Active
+N=C(N)c1cccc(-n2ccnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,CHEMBL349323_active,TRY1,Active
+N=C(N)N1CCC[C@H](NC(=O)CN2C(=O)[C@@H](NS(=O)(=O)Cc3ccccc3)CCc3ccccc32)C1O,CHEMBL314576_active,TRY1,Active
+N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2ccc(O)nc2)NS(=O)(=O)Cc2ccccc2)C1O,CHEMBL331807_active,TRY1,Active
+N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(c3ccccc3)CC2)c1,CHEMBL104970_active,TRY1,Active
+COc1ccc2c(c1)CC[C@H](NS(=O)(=O)c1ccc3ccccc3c1)C(=O)N2CC(=O)N[C@H]1CCCN(C(=N)N)C1O,CHEMBL316213_active,TRY1,Active
+NC1CCC([C@H](NC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)C(=O)C(=O)NCC(=O)O)CC1,CHEMBL328637_active,TRY1,Active
+N=C(N)c1ccc(/C=C2/CCCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1,CHEMBL422321_active,TRY1,Active
+CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(C1CCCCC1)C1CCCCC1,CHEMBL444548_active,TRY1,Active
+N=C(N)NCCCC(NC(=O)C1CCCC1)C(=O)c1nc2ccccc2s1,CHEMBL360684_active,TRY1,Active
+N=C(N)c1ccc2ccc(Cn3c4ccccc4c4ccc(OC5CCNCC5)cc43)cc2c1,CHEMBL174702_active,TRY1,Active
+N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cnccn2)NC(=O)OCc2ccccc2)C1O,CHEMBL116245_active,TRY1,Active
+CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)C[C@H]2[C@H]3[C@@H](CCCCC(=N)N)C(=O)N2C(=O)OC)c1,CHEMBL46845_active,TRY1,Active
+N=C(N)N1CCCC(C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1,CHEMBL162443_active,TRY1,Active
+N=C(N)c1cccc(-n2cc(Br)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,CHEMBL346834_active,TRY1,Active
+N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1,CHEMBL77490_active,TRY1,Active
+CN(C(=O)[C@H](Cc1ccc(C(=N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1,CHEMBL7962_active,TRY1,Active
+NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(CN2CCN(C(=O)CCc3ccccc3)CC2)n1,CHEMBL213554_active,TRY1,Active
+N=C(N)NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1=O)C(=O)c1nccs1,CHEMBL162461_active,TRY1,Active
+NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(OCCc3ccccc3)cc2)n1,CHEMBL426330_active,TRY1,Active
+Cn1nnnc1C(=O)[C@@H](NC(=O)[C@@H]1CC[C@H]2CN(S(=O)(=O)Cc3ccccc3)CC(=O)N21)C1CCC(N)CC1,CHEMBL97948_active,TRY1,Active
+COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](CC1CCCCC1)NC(=O)c1ccc(-c2cccc(CN)c2)cc1,CHEMBL45106_active,TRY1,Active
+COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccc[n+]2C)cc1,CHEMBL44586_active,TRY1,Active
+COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccc[n+]2[O-])cc1,CHEMBL46708_active,TRY1,Active
+COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](CC(C)C)NC(=O)c1ccc(-c2cccc(CN)c2)cc1,CHEMBL44831_active,TRY1,Active
+O=C1N(Cc2ccccc2)C(=O)N1Cc1ccccc1,CHEMBL47394_active,TRY1,Active
+COC(=O)CN(CCCc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1,CHEMBL18767_active,TRY1,Active
+N=C(N)c1ccc2cc(C(=O)Nc3ccc4c(c3)C(C3CCCC3)NCC4)ccc2c1,CHEMBL111338_active,TRY1,Active
+N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1=O)C(=O)c1nccs1,CHEMBL163174_active,TRY1,Active
+CN1CCCCCOc2ccc(Cl)cc2CNC(=O)Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)C1,CHEMBL92615_active,TRY1,Active
+COc1cc([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)N[C@H](C(=O)O)c2ccccc2)ccc1OCc1ccccc1,CHEMBL178616_active,TRY1,Active
+N=C(N)c1ccc2cnn(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)c2c1,CHEMBL136100_active,TRY1,Active
+CC(C)OC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1=O,CHEMBL332537_active,TRY1,Active
+NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(CN2CCN(C(=O)OCc3ccccc3)CC2)n1,CHEMBL378910_active,TRY1,Active
+CC(=N)N1CCC(Oc2ccc(NCc3cccc(-c4cccc(C(=N)N)c4)c3)cc2[N+](=O)[O-])CC1,CHEMBL25461_active,TRY1,Active
+CC(C)C1=NCCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21,CHEMBL109367_active,TRY1,Active
+CC(C)C1NCCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21,CHEMBL442201_active,TRY1,Active
+N=C(N)c1ccc2ncn(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1,CHEMBL343495_active,TRY1,Active
+N=C(N)c1cccc(C2=NOC(Cn3cncn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1,CHEMBL436684_active,TRY1,Active
+Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)cc1,CHEMBL19731_active,TRY1,Active
+Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21,CHEMBL48361_active,TRY1,Active
+COC(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(=N)N)c1,CHEMBL18225_active,TRY1,Active
+N=C(N)c1cccc(N2CCCCN(C3CCN(S(=O)(=O)c4cccs4)CC3)C2=O)c1,CHEMBL104995_active,TRY1,Active
+COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ccc[n+](C)c2)cc1,CHEMBL295454_active,TRY1,Active
+CS(=O)(=O)NC1(Cc2ccccc2)CCCN(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1=O,CHEMBL79832_active,TRY1,Active
+N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1NCC[C@@H]2CCCC[C@@H]21,CHEMBL136647_active,TRY1,Active
+CC(=O)N1CC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1,CHEMBL339703_active,TRY1,Active
+COc1ccc2cc(S(=O)(=O)NN(Cc3cccc(C(=N)N)c3)C(=O)N3CCCCCC3)ccc2c1,CHEMBL41947_active,TRY1,Active
+CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)c1nc2ccccc2s1)C1CCC(CN)CC1,CHEMBL367337_active,TRY1,Active
+N=C(N)c1ccc(/C=C2\CC(c3ccccc3)C/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1,CHEMBL149410_active,TRY1,Active
+COC(=O)CN(CCc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1,CHEMBL105121_active,TRY1,Active
+N=C(N)c1cccc(N2CCCCN(C3CCN(S(=O)(=O)Cc4ccccn4)CC3)C2=O)c1,CHEMBL1160792_active,TRY1,Active
+N=C(N)c1cccc(-n2cncc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,CHEMBL158219_active,TRY1,Active
+N=C(N)c1ccc2cc(C(=O)Nc3ccc4c(c3)C(C3CCCC3)=NCC4)ccc2c1,CHEMBL323387_active,TRY1,Active
+Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)n(-c2cccc(C(=N)N)c2)n1,CHEMBL154322_active,TRY1,Active
+Cc1nc(-c2cccc(C(=N)N)c2)c(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)s1,CHEMBL156924_active,TRY1,Active
+N=C(N)c1ccc2scc(C3(C(=O)Nc4ccc(-n5cnc6ccccc65)cc4)CC3)c2c1,CHEMBL185330_active,TRY1,Active
+N=C(N)c1cccc(N2CCCCN(C3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)c1,CHEMBL102502_active,TRY1,Active
+CC(C)(C)NC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CCNCC3)[C@H]2C(=O)O)CC1,CHEMBL70155_active,TRY1,Active
+N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O,CHEMBL328200_active,TRY1,Active
+CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCCCC(=N)N)C(=O)N(S(=O)(=O)c4ccccc4)[C@H]2C3)c1,CHEMBL297169_active,TRY1,Active
+COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](CCc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1,CHEMBL45407_active,TRY1,Active
+CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1cccc(-c2cccc(C(=N)N)c2)c1,CHEMBL25527_active,TRY1,Active
+COC(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)O[C@H]1c1cccc(C(=N)N)c1,CHEMBL279267_active,TRY1,Active
+COCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1,CHEMBL350499_active,TRY1,Active
+CC(=O)O[C@@H]1CC[C@]2(C)C3CC[C@@]4(C)[C@H]5[C@H](C[C@]4(C)C3=CCC2[C@]1(C)C(=O)O)OC(=O)[C@@H]5CC(=O)C=C(C)C,CHEMBL328621_active,TRY1,Active
+COC(=O)C1C/C(=C\c2ccc(C(=N)N)cc2)C(=O)/C(=C/c2ccc(C(=N)N)cc2)C1,CHEMBL345990_active,TRY1,Active
+CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1ccccn1,CHEMBL404728_active,TRY1,Active
+CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc(-c2cccc(C(=N)N)c2)cc1,CHEMBL24780_active,TRY1,Active
+CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1,CHEMBL356216_active,TRY1,Active
+N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cn[nH]c2)NC(=O)OCc2ccccc2)C1O,CHEMBL419222_active,TRY1,Active
+N=C(N)C1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O,CHEMBL343805_active,TRY1,Active
+CN(CC(=O)N[C@H]1CCCC(C(=N)N)C1O)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1,CHEMBL431985_active,TRY1,Active
+N=C(N)NCCCC(NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O,CHEMBL117672_active,TRY1,Active
+N=C(N)c1ccc2[nH]c(-c3cc([N+](=O)[O-])cc(-c4ccccc4)c3O)cc2c1,CHEMBL94775_active,TRY1,Active
+COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1,CHEMBL43264_active,TRY1,Active
+COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ccncc2)cc1,CHEMBL296046_active,TRY1,Active
+COC(=O)CN(CCCOc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1,CHEMBL106743_active,TRY1,Active
+N=C(N)NCc1ccc(C2CC/C(=C/I)OC2=O)cc1,CHEMBL135723_active,TRY1,Active
+CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCN(C(=N)CC)CC2)cc1,CHEMBL147631_active,TRY1,Active
+N=C(N)c1cccc(Oc2ccc3c4ccccc4n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)c1,CHEMBL174735_active,TRY1,Active
+N=C(N)c1cccc(C2=NOC(Cc3ccccc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1,CHEMBL316070_active,TRY1,Active
+N=C(N)c1cccc(N2CCCCN(C3CCN(S(=O)(=O)Cc4ccccc4)CC3)C2=O)c1,CHEMBL103993_active,TRY1,Active
+CC(=O)N1C[C@H](O)C[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nccs1,CHEMBL341083_active,TRY1,Active
+CCC1CNCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21,CHEMBL108447_active,TRY1,Active
+N=C(N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)cc1,CHEMBL350955_active,TRY1,Active
+N=C(N)c1ccc(OCC[C@@H]2CCCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1,CHEMBL81056_active,TRY1,Active
+CN(C)C(=O)COc1ccc2c3ccccc3n(Cc3ccc4ccc(C(=N)N)cc4c3)c2c1,CHEMBL174995_active,TRY1,Active
+O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCCOc2ccc(Cl)cc2CN1,CHEMBL316901_active,TRY1,Active
+N=C(N)c1cccc(C2=NOC(Cn3ncnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1,CHEMBL91999_active,TRY1,Active
+NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)CC1,CHEMBL416795_active,TRY1,Active
+COC(=O)CC(CCc1ccc(NC(=N)N)cc1)c1cccc(C(=N)N)c1,CHEMBL156161_active,TRY1,Active
+CC1CNc2c(cccc2S(=O)(=O)N[C@H]2CCC[C@H]3CC[C@@H](C(=O)N[C@H]4CCCN(C(=N)N)C4O)N3C2=O)C1,CHEMBL544760_active,TRY1,Active
+Cc1[nH]cnc1/C=C/CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1,CHEMBL200153_active,TRY1,Active
+N=C(N)c1cccc(Oc2ccc(NC(=O)Nc3ccccc3)c(Oc3cccc(C(=N)N)c3)n2)c1,CHEMBL300622_active,TRY1,Active
+CNS(=O)(=O)Nc1c(CCc2ccccc2)ccn(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1=O,CHEMBL171271_active,TRY1,Active
+COc1ccc(CCN(Cc2ccc3ccc(C(=N)N)cc3c2)C(=O)c2cccc3ccccc23)cc1OC,CHEMBL380813_active,TRY1,Active
+C[C@H]1ON=C(c2cccc(C(=N)N)c2)[C@@H]1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1,CHEMBL436235_active,TRY1,Active
+Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(CC(=O)NCc3ccc(C(=N)N)cc3)c2O)c1,CHEMBL537420_active,TRY1,Active
+N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)CC2CCCCC2)cc1,CHEMBL158814_active,TRY1,Active
+O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCOCCOc2ccc(Cl)cc2CN1,CHEMBL96354_active,TRY1,Active
+O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNC(=O)OC/C=C\COc2ccc(Cl)cc2CN1,CHEMBL94952_active,TRY1,Active
+CC1CCN(C(=O)N(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,CHEMBL37318_active,TRY1,Active
+N=C(N)NCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O,CHEMBL163543_active,TRY1,Active
+N=C(N)c1ccc(N2CCCCN(c3cccc(C(=N)N)c3)C2=O)cc1,CHEMBL91654_active,TRY1,Active
+O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)c2ccc(OCc3ccccc3)cc2)CC1,CHEMBL70813_active,TRY1,Active
+O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,CHEMBL73215_active,TRY1,Active
+CNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)Cc2c[nH]c3ccc(C(=N)N)cc23)cc1,CHEMBL138956_active,TRY1,Active
+NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(C2CCCCC2)C2CCCCC2)CC1,CHEMBL289395_active,TRY1,Active
+N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ncc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1,CHEMBL327331_active,TRY1,Active
+N=C(N)c1cccc(N2CCCCN(C3CCN(Cc4ccccn4)CC3)C2=O)c1,CHEMBL1160810_active,TRY1,Active
+COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ccc[n+]([O-])c2)cc1,CHEMBL46969_active,TRY1,Active
+COc1ccc2cc(S(=O)(=O)N[C@@H](Cc3ccc(C(=N)N)s3)C(=O)N(C)C3CCCC3)ccc2c1,CHEMBL296956_active,TRY1,Active
+COC(=O)Cc1cn(CC(=O)N2CCC(Cc3ccccc3)CC2)c2ccc(C(=N)N)cc12,CHEMBL422722_active,TRY1,Active
+O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1,CHEMBL431557_active,TRY1,Active
+N=C(N)c1ccc2c(c1)C(CC(=O)Nc1ccc(-c3ccccc3S(N)(=O)=O)cc1)CN2,CHEMBL341979_active,TRY1,Active
+Cc1ccc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCC3CCN(C(=N)N)CC3)c2=O)cc1,CHEMBL36397_active,TRY1,Active
+CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc(-c2cccc(C(=N)N)c2)cc1,CHEMBL283901_active,TRY1,Active
+N=C(N)C1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)NC3CCCCC3)C2=O)C1O,CHEMBL422470_active,TRY1,Active
+CCCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(C(=N)N)s2)C(=O)N(C)C2CCCC2)cc1,CHEMBL48133_active,TRY1,Active
+Cc1nc2c(Oc3cc(C(=N)N)ccc3O)nc(Oc3cccc(C(=O)N(C)C)c3)nc2n1Cc1ccccc1,CHEMBL305809_active,TRY1,Active
+N=C(N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1,CHEMBL361607_active,TRY1,Active
+O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)CCCc2nc(-c3ccc(Cl)cc3)no2)CC1,CHEMBL70766_active,TRY1,Active
+CN(C)C(=O)c1cccc(Oc2cc(C(=O)O)cc(Oc3cc(C(=N)N)ccc3O)n2)c1,CHEMBL79303_active,TRY1,Active
+N=C(N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)c2c1,CHEMBL138709_active,TRY1,Active
+N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CNC(=O)c2cnccn2)NS(=O)(=O)Cc2ccccc2)C1O,CHEMBL117721_active,TRY1,Active
+CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCN(C(=N)N)C1O,CHEMBL538226_active,TRY1,Active
+N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1Cc1ccccc1)C(=O)c1nc2ccccc2s1,CHEMBL341148_active,TRY1,Active
+Cc1cn(-c2cccc(Oc3cc(C(=O)O)cc(Oc4cc(C(=N)N)ccc4O)n3)c2)cn1,CHEMBL79828_active,TRY1,Active
+Cc1ncc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@H]1CCCN(C(=N)N)C1O,CHEMBL39475_active,TRY1,Active
+N=C(N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N21)C(=O)c1ccccn1,CHEMBL169946_active,TRY1,Active
+N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cnccn2)NS(=O)(=O)Cc2ccccc2)C1O,CHEMBL420688_active,TRY1,Active
+N=C(N)N1CCC(C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)CC1,CHEMBL162399_active,TRY1,Active
+N=C(N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1,CHEMBL51173_active,TRY1,Active
+CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1,CHEMBL214368_active,TRY1,Active
+COC(=O)CC1(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1,CHEMBL327213_active,TRY1,Active
+N=C(N)c1cccc(N2CCCCN(C3CCN(Cc4cccs4)CC3)C2=O)c1,CHEMBL102345_active,TRY1,Active
+COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2c[nH]cn2)cc1,CHEMBL44113_active,TRY1,Active
+N=C(N)c1cccc(OC(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c2ccccc2)c1,CHEMBL305828_active,TRY1,Active
+CC(C)[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1,CHEMBL150787_active,TRY1,Active
+N=C(N)c1cccc(C2=NO[C@H](Cn3cnnn3)[C@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,CHEMBL347838_active,TRY1,Active
+COC(=O)CN(c1cccc(C(=N)N)c1)S(=O)(=O)CCc1ccc(-c2ccccc2S(N)(=O)=O)cc1,CHEMBL325101_active,TRY1,Active
+CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(C(=O)NCCc3cccc(Cl)c3)cc2)n1,CHEMBL209395_active,TRY1,Active
+COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)nc2)CC(c2cccc(C(=N)N)c2)=NO1,CHEMBL321314_active,TRY1,Active
+C/C(=C1\CC(=O)N(c2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1=O)c1cccc(C(=N)N)c1,CHEMBL99629_active,TRY1,Active
+CCCOc1c(-c2csc(-c3cc(C(=N)N)sc3SC)n2)cnn1-c1ccccn1,CHEMBL317917_active,TRY1,Active
+N=C(N)N1CCC[C@H](NC(=O)Cn2ccc(CCc3ccccc3)c(NS(=O)(=O)c3ccccc3)c2=O)C1O,CHEMBL174431_active,TRY1,Active
+C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Cl)c1cccc(C(=N)N)c1,CHEMBL38201_active,TRY1,Active
+Cc1nc(-c2cccc(C(=N)N)c2)c(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)o1,CHEMBL160958_active,TRY1,Active
+CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccccc3)cc2)n1,CHEMBL211561_active,TRY1,Active
+N=C(N)c1ccc(/C=C2/CCCCCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1,CHEMBL150739_active,TRY1,Active
+CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1cccc(-c2cccc(C(=N)N)c2)c1,CHEMBL282260_active,TRY1,Active
+Cc1ccc(N2C(=O)N(c3ccc(C)cc3)C2=O)cc1,CHEMBL296771_active,TRY1,Active
+COCc1onc(-c2cccc(C(=N)N)c2)c1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cn1,CHEMBL160115_active,TRY1,Active
+CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCN(C(=N)c3ccc(OC)cc3)CC2)cc1,CHEMBL144707_active,TRY1,Active
+N=C(N)c1ccc2cccc(N)c2c1,CHEMBL319264_active,TRY1,Active
+N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCNCC2)c1,CHEMBL319868_active,TRY1,Active
+Cn1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(-c2cccc(C(=N)N)c2)n1,CHEMBL347606_active,TRY1,Active
+CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(CN)nc1)C(c1ccccc1)c1ccccc1,CHEMBL7418_active,TRY1,Active
+CN1CCN=C1c1cccc(Oc2cc(C(=O)O)cc(Oc3cc(C(=N)N)ccc3O)n2)c1,CHEMBL84065_active,TRY1,Active
+CCOC(=O)C(CCc1cccc(C(=N)N)c1)Cn1cnc2cc(C(=N)N)ccc21,CHEMBL140016_active,TRY1,Active
+COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](/C=C/c1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1,CHEMBL417714_active,TRY1,Active
+N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2ccccn2)NS(=O)(=O)Cc2ccccc2)C1O,CHEMBL323642_active,TRY1,Active
+N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1)C(=O)c1nccs1,CHEMBL151379_active,TRY1,Active
+COC(=O)CC1(C(=O)Nc2cccc(C(=N)N)c2)CC(c2cccc(C(=N)N)c2)=NO1,CHEMBL93445_active,TRY1,Active
+N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCCc1c[nH]cn1)C(c1ccccc1)c1ccccc1,CHEMBL371769_active,TRY1,Active
+NCCCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3cccc(Cl)c3)cc2)n1,CHEMBL213928_active,TRY1,Active
+O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2cccc3ccccc23)CC1,CHEMBL72532_active,TRY1,Active
+O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)NCCCCCCOc2ccc(Cl)cc2CN1,CHEMBL317393_active,TRY1,Active
+N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1,CHEMBL75084_active,TRY1,Active
+N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)c1,CHEMBL71418_active,TRY1,Active
+CCOC(=O)CN(NC(=O)OC(C)(C)C)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N,CHEMBL110631_active,TRY1,Active
+CS(=O)(=O)Nc1c(CCC2CCCCC2)ccn(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1=O,CHEMBL170338_active,TRY1,Active
+N=C(N)c1cccc(-c2ncccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,CHEMBL351755_active,TRY1,Active
+N=C(N)c1cccc(Oc2ccc(NC(=O)c3ccccc3)c(Oc3cccc(C(=N)N)c3)n2)c1,CHEMBL295263_active,TRY1,Active
+Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)C2CCCCC2)c(N)c1=O,CHEMBL32881_active,TRY1,Active
+N=C(N)NCCCC(C=O)NC(=O)[C@@H]1CCCN1C(=O)c1cc2ccccc2[nH]1,CHEMBL108848_active,TRY1,Active
+N=C(N)c1cccc(-c2ocnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,CHEMBL157299_active,TRY1,Active
+CCC(C(=O)Nc1ccc(-n2cnc3ccccc32)cc1)c1csc2ccc(C(=N)N)cc12,CHEMBL361520_active,TRY1,Active
+N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCNC(=O)C1=O,CHEMBL430844_active,TRY1,Active
+N=C(N)c1cccc(N2CCCCN(C3CCN(Cc4ccccc4)CC3)C2=O)c1,CHEMBL421370_active,TRY1,Active
+N=C(N)c1ccc(O)c(OCC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1,CHEMBL76443_active,TRY1,Active
+N=C(N)N1CCC[C@H](NC(=O)CN2C(=O)C(NS(=O)(=O)Cc3ccccc3)Cc3ccccc32)C1O,CHEMBL88079_active,TRY1,Active
+N=C(N)c1ccc2cc(OC(=O)c3ccc(NC4=NCCN4)cc3)ccc2c1,CHEMBL1201881_active,TRY1,Active
+N=C(N)c1ccc2[nH]c(-c3cccc(Br)c3O)cc2c1,CHEMBL328772_active,TRY1,Active
+N=C(N)c1ccc2ccc(CN(CCc3ccccn3)C(=O)c3cccc4ccccc34)cc2c1,CHEMBL195032_active,TRY1,Active
+N=C(N)c1ccc(-n2ccc3ccc(NCc4ccc5ccc(C(=N)N)cc5c4)cc32)cc1,CHEMBL172413_active,TRY1,Active
+N=C(N)c1ccc2ncn(CC(=O)c3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1,CHEMBL139970_active,TRY1,Active
+NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)C2CCCCC2)CC1,CHEMBL408125_active,TRY1,Active
+CC1CCCC(C)N1CCCCN1C(=O)C(c2cccc(C(=N)N)c2)Oc2ccccc21,CHEMBL130313_active,TRY1,Active
+NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2cc(Cl)ccc2-c2ncccc21,CHEMBL191441_active,TRY1,Active
+COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1,CHEMBL46618_active,TRY1,Active
+COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(=N)N)ccc4O)C3=O)cc2c1,CHEMBL93854_active,TRY1,Active
+Cn1cc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1C(=N)N,CHEMBL543817_active,TRY1,Active
+Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C3(C(=O)N4CCCC4)CC3)ccc21,CHEMBL431577_active,TRY1,Active
+COc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)ccc1OCc1ccccc1,CHEMBL199268_active,TRY1,Active
+O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)c2ccc(CCCc3ccccc3)cc2)CC1,CHEMBL70703_active,TRY1,Active
+O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccccc2)CC1,CHEMBL70350_active,TRY1,Active
+CN1CCN=C1c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)c(F)c(O[C@H]3CN[C@H](C(=O)O)C3)c2F)c1,CHEMBL332189_active,TRY1,Active
+Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C(C)(C)C(=O)N3CCCC3)ccc21,CHEMBL77215_active,TRY1,Active
+CN(C)C(=O)c1cccc(Oc2nc3c(c(Oc4cc(C(=N)N)ccc4O)n2)NC(=O)CN3)c1,CHEMBL71175_active,TRY1,Active
+O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCCc2cccc3ccccc23)CC1,CHEMBL72708_active,TRY1,Active
+O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccc3ccccc3c2)CC1,CHEMBL304359_active,TRY1,Active
+N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCC(C(=O)c3ccccc3)CC2)c2ccccc2)c1,CHEMBL283765_active,TRY1,Active
+COc1ccc2ccc(C(=N)N)cc2c1C1CCOC1,CHEMBL320817_active,TRY1,Active
+N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=O)c2cnccn2)NS(=O)(=O)Cc2ccccc2)C1O,CHEMBL420322_active,TRY1,Active
+CN1CCN=C1c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)c(F)c(OC3CCN(CC(=O)O)CC3)c2F)c1,CHEMBL332322_active,TRY1,Active
+CC1CCCC(C)N1CCCCCN1C(=O)C(c2cccc(C(=N)N)c2)Oc2ccccc21,CHEMBL133326_active,TRY1,Active
+N=C(N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1,CHEMBL360894_active,TRY1,Active
+C[C@@H]1C(=O)N(CCCc2ccccc2)CC(=O)N1CC(=O)N[C@@H](CC1CCCN(C(=N)N)C1)C(=O)c1nccs1,CHEMBL82977_active,TRY1,Active
+N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCN(c3ccccc3)CC2)c2ccccc2)c1,CHEMBL435865_active,TRY1,Active
+Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)c2cccs2)c(N)c1=O,CHEMBL33839_active,TRY1,Active
+N=C(N)c1ccc(C[C@H](N)C(=O)C2CCCCN2C(=O)[C@@H](N)S(=O)(=O)c2cccc3ccccc23)cc1,CHEMBL92820_active,TRY1,Active
+Cc1ccc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(=N)N)CC1,CHEMBL37836_active,TRY1,Active
+N=C(N)N1CCCCC1,CHEMBL103102_active,TRY1,Active
+Cc1c(F)c(N(C)c2cccc(C(=N)N)c2)nc(N(C)c2cccc(C(=N)N)c2)c1F,CHEMBL49958_active,TRY1,Active
+NCc1ccc(Cl)c(NC(=O)CN2CCCCC(NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1,CHEMBL323783_active,TRY1,Active
+CC1CCCCN1CCCN(Cc1ccc2ccc(C(=N)N)cc2c1)C(=O)c1cccc2ccccc12,CHEMBL197032_active,TRY1,Active
+N=C(N)N1CCC(OCCC2CCCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)CC1,CHEMBL309670_active,TRY1,Active
+N=C(N)c1ccc2ccc(CN(CCc3c[nH]cn3)C(=O)c3cccc4ccccc34)cc2c1,CHEMBL195314_active,TRY1,Active
+N=C(N)c1ccc2ccc(CN(CCCN3CCOCC3)C(=O)c3cccc4ccccc34)cc2c1,CHEMBL197563_active,TRY1,Active
+N=C(N)c1cccc(-c2[nH]c(O)nc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,CHEMBL156505_active,TRY1,Active
+Cn1cc(NS(=O)(=O)Cc2ccccc2)c(=O)n(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1=O,CHEMBL40071_active,TRY1,Active
+CCOC(=O)C(C)(C)c1ccc2c(c1)nc(Cc1ccc(C(=N)N)cc1)c(=O)n2C,CHEMBL74701_active,TRY1,Active
+N=C(N)c1ccc(-n2ccc3ccc(NC(=O)c4cccc(C(=N)N)c4)cc32)cc1,CHEMBL368839_active,TRY1,Active
+N=C(N)c1cccc(CNc2ccc3ccn(-c4cccc(C(=N)N)c4)c3c2)c1,CHEMBL172147_active,TRY1,Active
+COC(=O)N[C@H](CC1CCN(C(=N)N)CC1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O,CHEMBL162277_active,TRY1,Active
+NCc1ccc(Cl)cc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O,CHEMBL419773_active,TRY1,Active
+Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)[C@H](CC1CCC1)C2,CHEMBL274152_active,TRY1,Active
+Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cn1,CHEMBL121982_active,TRY1,Active
+CN1CCCC1CCN(Cc1ccc2ccc(C(=N)N)cc2c1)C(=O)c1cccc2ccccc12,CHEMBL194689_active,TRY1,Active
+N=C(N)c1ccc(CCC(CC(=O)n2cccc2)c2cccc(C(=N)N)c2)cc1,CHEMBL158063_active,TRY1,Active
+O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2ccc(OCc3ccccc3)cc2)CC1,CHEMBL69394_active,TRY1,Active
+N=C(N)c1ccc2[nH]c(-c3cc(C(=O)O)cc(Br)c3O)c(Cc3ccccc3)c2c1,CHEMBL417020_active,TRY1,Active
+CC(C)CCN(Cc1ccc2ccc(C(=N)N)cc2c1)C(=O)c1ccc2ccccc2c1,CHEMBL193745_active,TRY1,Active
+N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCN(C(=O)c3ccccc3)CC2)c2ccccc2)c1,CHEMBL350632_active,TRY1,Active
+N=C(N)C1CCC[C@H](NC(=O)CN2CCC[C@@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O,CHEMBL139656_active,TRY1,Active
+Cc1cn(C)c(-c2cccc(Oc3cc(C(=O)O)cc(Oc4cc(C(=N)N)ccc4O)n3)c2)n1,CHEMBL79529_active,TRY1,Active
+CS(=O)(=O)Nc1c(CCCc2ccccc2)ccn(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1=O,CHEMBL170400_active,TRY1,Active
+COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ncc[nH]2)cc1,CHEMBL45298_active,TRY1,Active
+CN1CCN(CCCN(Cc2ccc3ccc(C(=N)N)cc3c2)C(=O)c2cccc3ccccc23)CC1,CHEMBL371051_active,TRY1,Active
+CCOC(=O)[C@@H]1CCCCC1NC(=O)C(Cc1ccccc1)c1cccc2ccc(C(=N)N)cc12,CHEMBL362478_active,TRY1,Active
+Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)c2ccccc2)c(N)c1=O,CHEMBL32531_active,TRY1,Active
+C/C(=C1\CC(=O)N(c2ccc(C(C)(C)C)cc2)C1=O)c1cccc(C(=N)N)c1,CHEMBL99630_active,TRY1,Active
+N=C(N)c1ccc(C2=NOC(CC(=O)Nc3cccc(C(=N)N)c3)C2)cc1,CHEMBL317590_active,TRY1,Active
+N=C(N)c1ccc(-n2c3ccccc3c3ccc(OCc4ccc5ccc(C(=N)N)cc5c4)cc32)cc1,CHEMBL367166_active,TRY1,Active
+Cc1ccc(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C)CC2)cc1,CHEMBL422147_active,TRY1,Active
+N=C(N)N1CCC[C@H](NC(=O)CN2CCC(NS(=O)(=O)Cc3ccccc3)C2=O)C1O,CHEMBL431782_active,TRY1,Active
+CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC,CHEMBL108294_active,TRY1,Active
+CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(C(=N)NN)c1)C(c1ccccc1)c1ccccc1,CHEMBL7292_active,TRY1,Active
+Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C3(N(C(=O)CC(=O)O)C4CCCC4)CC3)ccc21,CHEMBL74263_active,TRY1,Active
+Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)CC2CCC2)c(N)c1=O,CHEMBL32541_active,TRY1,Active
+CN(C1CCCCC1)[C@@H](CCC(=O)O)C(=O)N1CCCC[C@H]1CCOC1CCN(C(=N)N)CC1,CHEMBL312647_active,TRY1,Active
+CCOC(=O)C1(c2ccc3c(C)cc(Oc4ccc(C(=N)N)cc4)nc3c2)CCCC1,CHEMBL75828_active,TRY1,Active
+N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCN(c3ccncc3)CC2)c2ccccc2)c1,CHEMBL159375_active,TRY1,Active
+Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(=N)N)CC1,CHEMBL287614_active,TRY1,Active
+N=C(N)NCCCC(C=O)NC(=O)[C@@H]1CCCN1C(=O)C1CCc2ccccc2N1,CHEMBL108338_active,TRY1,Active
+CCOC(=O)C1(c2ccc3c(c2)nc(Cc2ccc(C(=N)N)cc2)c(=O)n3C)CC1,CHEMBL308600_active,TRY1,Active
+N=C(N)c1ccc(/C=C2\CC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1,CHEMBL150962_active,TRY1,Active
+O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)CCCc2ccc3ccccc3c2)CC1,CHEMBL70763_active,TRY1,Active
+COC(=O)CC(CCc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1cccc(C(=N)N)c1,CHEMBL348038_active,TRY1,Active
+CC(=N)N1CCC(Oc2ccc(C(Cc3ccc4cc[n+](C(=N)N)cc4c3)C(=O)O)cc2)C1,CHEMBL180677_active,TRY1,Active
+CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc3ccccc23)CC1,CHEMBL348443_active,TRY1,Active
+Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)CC2CCCC2)c(N)c1=O,CHEMBL33480_active,TRY1,Active
+N=C(N)c1ccc(CNC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)cc1,CHEMBL156858_active,TRY1,Active
+N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc2)c1,CHEMBL163578_active,TRY1,Active
+CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1)C(C1CCCCC1)C1CCCCC1,CHEMBL122331_active,TRY1,Active
+N=C(N)Nc1ccc(C2C/C(=C/I)OC(=O)C2NC(=O)c2ccccc2)cc1,CHEMBL135724_active,TRY1,Active
+N=C(N)c1ccc(CNc2ccc3ccn(Cc4ccc(C(=N)N)cc4)c3c2)cc1,CHEMBL173622_active,TRY1,Active
+N=C(N)NCCCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C1CCCC1,CHEMBL332655_active,TRY1,Active
+Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(N(C)c2cccc(C(=N)N)c2)c1F,CHEMBL52205_active,TRY1,Active
+CC(C)CCN(Cc1ccc2ccc(C(=N)N)cc2c1)C(=O)c1cccc2ccccc12,CHEMBL382064_active,TRY1,Active
+N=C(N)N1CCC(OCC[C@@H]2CCCCN2C(=O)[C@H](CC(=O)O)NC2CCCCCC2)CC1,CHEMBL309403_active,TRY1,Active
+N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCNC(=O)C1=O,CHEMBL98856_active,TRY1,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N,CHEMBL139490_active,TRY1,Active
+N=C(N)N1CCC(OCCC2CCCCN2C(=O)[C@H](CC(=O)O)NC2CCCCCCC2)CC1,CHEMBL82658_active,TRY1,Active
+O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1,CHEMBL71061_active,TRY1,Active
+Cc1c(F)c(Oc2cccc(C(=N)N)c2)cc(Oc2cccc(C(=N)N)c2)c1F,CHEMBL126575_active,TRY1,Active
+CCOC(=O)[C@@H]1C[C@@H](Oc2c(F)c(Oc3cccc(C(=O)N(C)C)c3)nc(Oc3cc(C(=N)N)ccc3O)c2F)CN1,CHEMBL332388_active,TRY1,Active
+Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)NCC2CCC2)c(N)c1=O,CHEMBL32661_active,TRY1,Active
+N=C(N)c1ccc2ccc(CN(CCC[n+]3cc[nH]c3)C(=O)c3cccc4ccccc34)cc2c1,CHEMBL196182_active,TRY1,Active
+COC(=O)CC(CCCCc1ccc(NC(=N)N)cc1)c1cccc(C(=N)N)c1,CHEMBL351329_active,TRY1,Active
+N=C(N)c1cccc(OC2N=C(Oc3cccc(C(=N)N)n3)CNC2=O)c1,CHEMBL50961_active,TRY1,Active
+N=C(N)c1cccc(Oc2nccc(Oc3cccc(C(=N)N)n3)n2)c1,CHEMBL45732_active,TRY1,Active
+CC1CCC(C)N1CCCCCN1C(=O)C(c2cccc(C(=N)N)c2)Oc2ccccc21,CHEMBL130569_active,TRY1,Active
+CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)c(F)c(OC3CCN(CC(=O)O)CC3)c2F)c1,CHEMBL120438_active,TRY1,Active
+N=C(N)C1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)c3ccccc3)C2=O)C1O,CHEMBL141106_active,TRY1,Active
+Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)[C@H](CC1CC1)C2,CHEMBL10785_active,TRY1,Active
+N=C(N)c1cccc(-c2ccccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,CHEMBL160515_active,TRY1,Active
+C[C@@H]1CCN(C(=O)[C@H](CC(=O)NC[C@@H]2CCCN(C(=N)N)C2)NS(=O)(=O)c2ccc3ccccc3c2)[C@@H](C(=O)O)C1,CHEMBL126238_active,TRY1,Active
+Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCC(C)(C)c2ccccc2)c1=O,CHEMBL143139_active,TRY1,Active
+Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCC(F)(F)c2ccccn2)c1=O,CHEMBL143418_active,TRY1,Active
+COc1cccc(CCC(=O)N2CCN(C(=O)N3C(=O)[C@H](CC4CCNCC4)[C@H]3C(=O)O)CC2)c1,CHEMBL304985_active,TRY1,Active
+O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCc2ccccc2)CC1,CHEMBL305738_active,TRY1,Active
+N=C(N)c1ccc2[nH]c(-c3cc(Cc4nn[nH]n4)cc(Br)c3O)c(Cc3ccccc3)c2c1,CHEMBL49987_active,TRY1,Active
+COc1cccc(-c2csc(-c3cc(C(=N)N)sc3SC)n2)c1,CHEMBL29205_active,TRY1,Active
+NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc32)CC1,CHEMBL262967_active,TRY1,Active
+COc1ccc2sc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(=N)N)ccc4N)C3=O)cc2n1,CHEMBL96218_active,TRY1,Active
+N=C(N)N1CCC(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4c(c3)CCO4)C2=O)CC1,CHEMBL349172_active,TRY1,Active
+N=C(N)c1cccc(OCC(=O)Nc2ccc(C(=O)N3CC=CC3)cc2)c1,CHEMBL76408_active,TRY1,Active
+CSc1sc(C(=N)N)cc1-c1nc(-c2ccc3c(c2)OCO3)cs1,CHEMBL31967_active,TRY1,Active
+N=C(N)c1cccc(C(=O)N2Cc3ccc(O)cc3C[C@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,CHEMBL99262_active,TRY1,Active
+Cc1ccc(NC(=O)CC(c2ccccc2)c2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(=N)N)CC1,CHEMBL37035_active,TRY1,Active
+NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)c2ccccn2)CC1,CHEMBL332870_active,TRY1,Active
+N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)CCc2ccccc2)cc1,CHEMBL415741_active,TRY1,Active
+N=C(N)c1ccc2ccc(CN(CCCc3ccccc3)C(=O)c3cccc4ccccc34)cc2c1,CHEMBL195238_active,TRY1,Active
+CCN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(Cl)cc1,CHEMBL165932_active,TRY1,Active
+Cc1ccc(NC(=O)CCc2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(=N)N)CC1,CHEMBL290947_active,TRY1,Active
+O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2ccc(Oc3ccccc3)cc2)CC1,CHEMBL302792_active,TRY1,Active
+N=C(N)N1CCC[C@H](NC(=O)CN2CCCC[C@@](N)(Cc3ccccc3)C2=O)C1O,CHEMBL431396_active,TRY1,Active
+O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2cccc(Oc3ccccc3)c2)CC1,CHEMBL305457_active,TRY1,Active
+N=C(N)c1cccc(Oc2cncc(Oc3cccc(C(=N)N)n3)n2)c1,CHEMBL45785_active,TRY1,Active
+N=C(N)c1cccc(Oc2ccccc2NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,CHEMBL297835_active,TRY1,Active
+CC1(C)C2CCC1(CS(=O)(=O)N=C(N)N)C(=O)C2,CHEMBL51292_active,TRY1,Active
+CC(C)(CNC(=O)c1ccccc1)C(=O)OC(=O)C(C)(C)CNC(=O)c1ccccc1,CHEMBL134268_active,TRY1,Active

Sanitized/Actives/actives_table_WEE1_sanitized.csv

@@ -0,0 +1,103 @@
+SMILES,Molecule Name,Target Name,Type
+NC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,CHEMBL472542_active,WEE1,Active
+O=C(CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O)NS(=O)(=O)c1ccccc1,CHEMBL515352_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCCO,CHEMBL471163_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCO,CHEMBL471157_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCO,CHEMBL411662_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CC[S+]([O-])n1ccnn1,CHEMBL486517_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CC[S+]([O-])c1nnc[nH]1,CHEMBL472208_active,WEE1,Active
+O=C(O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,CHEMBL459889_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21,CHEMBL379975_active,WEE1,Active
+Cn1c2cc(C(=O)NCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,CHEMBL272267_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(OCCCN3CCOCC3)cc2n1CCO,CHEMBL271715_active,WEE1,Active
+Cn1c2cc(C(=O)NCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,CHEMBL472689_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCc1nnn[nH]1,CHEMBL471329_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2c(n1CCO)=CC(OCCCn1cccc1)C(O)(O)C=2,CHEMBL469822_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(CCCCN3CCOCC3)cc2n1CCO,CHEMBL258067_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCS(=O)(=O)c1nnc[nH]1,CHEMBL472209_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCS(=O)(=O)n1ccnn1,CHEMBL487757_active,WEE1,Active
+Cn1c2cc(SCCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,CHEMBL404335_active,WEE1,Active
+Cn1c2cc(SCCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,CHEMBL474714_active,WEE1,Active
+NC(=O)CCn1c2ccc(O)cc2c2c3c(ccc21)C(=O)NC3=O,CHEMBL484808_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCc1nnn[nH]1,CHEMBL512342_active,WEE1,Active
+O=C(O)CCn1c2ccc(O)cc2c2c3c(ccc21)C(=O)NC3=O,CHEMBL520182_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(OCCCN3CCCC3)cc2n1CCO,CHEMBL270021_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(CCCCN3CCCC3)cc2n1CCO,CHEMBL255565_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCSc1nnc[nH]1,CHEMBL513079_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(OCCCn3cccc3)cc2n1CCO,CHEMBL474111_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(CCCCn3cccc3)cc2n1CCO,CHEMBL469612_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCSn1ccnn1,CHEMBL521200_active,WEE1,Active
+O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCO,CHEMBL475325_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(OCCCN4CCOCC4)c(O)cc3c21,CHEMBL256480_active,WEE1,Active
+Cn1c2cc(CCCCN3CCOCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,CHEMBL438566_active,WEE1,Active
+Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CCCC(=O)O)cc3)nc21,CHEMBL113070_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1oc3ccc(O)cc3c21,CHEMBL386398_active,WEE1,Active
+Cn1c2cc([S+]([O-])CCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,CHEMBL270866_active,WEE1,Active
+Cn1c2cc([S+]([O-])CCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,CHEMBL475524_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(OCCCN4CCCC4)c(O)cc3c21,CHEMBL271071_active,WEE1,Active
+Cn1c2cc(CCCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,CHEMBL271084_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(OCCCn4cccc4)c(O)cc3c21,CHEMBL485638_active,WEE1,Active
+Cn1c2cc(CCCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,CHEMBL488783_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(CCCCN4CCOCC4)c(O)cc3c21,CHEMBL403679_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1cc[nH]c1)cc1[nH]c3ccc(O)cc3c21,CHEMBL213422_active,WEE1,Active
+Cn1c(=O)c(-c2c(Cl)cc(O)cc2Cl)cc2cnc(Nc3ccc(OCCCC(=O)O)cc3)nc21,CHEMBL181314_active,WEE1,Active
+Cn1c(=O)c(-c2c(Cl)ccc(O)c2Cl)cc2cnc(Nc3ccc(OCCCC(=O)O)cc3)nc21,CHEMBL366922_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccsc1)cc1[nH]c3ccc(O)cc3c21,CHEMBL377839_active,WEE1,Active
+Cn1c2cc(S(=O)(=O)NCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,CHEMBL514192_active,WEE1,Active
+Cn1c2cc(S(=O)(=O)NCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,CHEMBL402093_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(CCCCN4CCCC4)c(O)cc3c21,CHEMBL272946_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(CCCCn4cccc4)c(O)cc3c21,CHEMBL518903_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCC(=O)n1ccnc1,CHEMBL530112_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCn1ccnc1,CHEMBL486665_active,WEE1,Active
+Cn1c2cc(OCCCN3CCOCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,CHEMBL272351_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCCC(=O)n1ccnc1,CHEMBL483786_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCCn1ccnc1,CHEMBL452829_active,WEE1,Active
+CN1CCN(CCCn2c3ccc(O)cc3c3c4c(c(-c5c(Cl)cccc5Cl)cc32)C(=O)NC4=O)CC1,CHEMBL452078_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCCN1CCOCC1,CHEMBL486828_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCN1CCOCC1,CHEMBL529669_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCCC(=O)N1CCOCC1,CHEMBL483611_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCC(=O)N1CCOCC1,CHEMBL486100_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCCNc1ccccc1,CHEMBL461134_active,WEE1,Active
+Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CCCC4N=NN=N4)cc3)nc21,CHEMBL178510_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCC(=O)N1CCOCC1,CHEMBL519212_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCN1CCOCC1,CHEMBL486661_active,WEE1,Active
+Cn1c(=O)c(-c2c(Cl)ccc(O)c2Cl)cc2cnc(Nc3ccccc3)nc21,CHEMBL181233_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCNc1ccccc1,CHEMBL460079_active,WEE1,Active
+Cn1c2cc(OCCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,CHEMBL255427_active,WEE1,Active
+Cn1c2cc(OCCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,CHEMBL472687_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1)cc1sc3ccc(O)cc3c21,CHEMBL378756_active,WEE1,Active
+CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cc(O)cc4Cl)c(=O)n(C)c3n2)cc1,CHEMBL540206_active,WEE1,Active
+CN1CCN(CCCn2c3ccc(O)cc3c3c4c(c(-c5ccccc5Cl)cc32)C(=O)NC4=O)CC1,CHEMBL508412_active,WEE1,Active
+Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(OCCCC(=O)O)cc3)nc21,CHEMBL181285_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCC(=O)n1ccnc1,CHEMBL520537_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCn1ccnc1,CHEMBL529897_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1)cc1c2c2cc(O)ccc2n1CCCNc1ccccc1,CHEMBL452079_active,WEE1,Active
+O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCCNc1ccccc1,CHEMBL483800_active,WEE1,Active
+Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CCCC(=O)OCCN4CCOCC4)cc3)nc21,CHEMBL362862_active,WEE1,Active
+O=C1NC(=O)c2c1ccc1[nH]c3ccc(O)cc3c21,CHEMBL209907_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1)cc1c2c2cc(O)ccc2n1CCCn1ccnc1,CHEMBL519238_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCN1CCOCC1,CHEMBL520071_active,WEE1,Active
+O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCCC(=O)n1ccnc1,CHEMBL521065_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCC(=O)N1CCOCC1,CHEMBL486101_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCn1ccnc1,CHEMBL508294_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCC(=O)n1ccnc1,CHEMBL486728_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1cccs1)cc1[nH]c3ccc(O)cc3c21,CHEMBL209486_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1)cc1c2c2cc(O)ccc2n1CCN1CCOCC1,CHEMBL521051_active,WEE1,Active
+O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCC(=O)N1CCOCC1,CHEMBL488572_active,WEE1,Active
+Cn1c2ccc(O)cc2c2c3c(ccc21)C(=O)NC3=O,CHEMBL507613_active,WEE1,Active
+Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CCCC(=O)OCCN4CCCCC4)cc3)nc21,CHEMBL362692_active,WEE1,Active
+Cn1c2cc(S(=O)(=O)CCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,CHEMBL520984_active,WEE1,Active
+Cn1c2cc(S(=O)(=O)CCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,CHEMBL257857_active,WEE1,Active
+CN(C)CCNC(=O)CCn1c2ccc(O)cc2c2c3c(ccc21)C(=O)NC3=O,CHEMBL483801_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccc[nH]1)cc1[nH]c3ccc(O)cc3c21,CHEMBL379149_active,WEE1,Active
+O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCC(=O)n1ccnc1,CHEMBL488571_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1)cc1c2c2cc(O)ccc2n1CCn1ccnc1,CHEMBL488899_active,WEE1,Active
+O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCCC(=O)N1CCOCC1,CHEMBL520049_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1)cc1c2c2cc(O)ccc2n1CCCN1CCOCC1,CHEMBL510668_active,WEE1,Active
+CN1CCN(CCCn2c3ccc(O)cc3c3c4c(c(-c5ccccc5)cc32)C(=O)NC4=O)CC1,CHEMBL453347_active,WEE1,Active
+CN1CCN(CCCn2c3ccc(O)cc3c3c4c(ccc32)C(=O)NC4=O)CC1,CHEMBL483953_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1)cc1oc3ccc(O)cc3c21,CHEMBL441695_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccccc1-c1ccccc1)cc1[nH]c3ccc(O)cc3c21,CHEMBL379346_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1cccnc1)cc1[nH]c3ccc(O)cc3c21,CHEMBL214172_active,WEE1,Active
+CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,CHEMBL607707_active,WEE1,Active
+O=C1NC(=O)c2c1c(-c1ccncc1)cc1[nH]c3ccc(O)cc3c21,CHEMBL378347_active,WEE1,Active