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Actives/.ipynb_checkpoints/actives_table_AMPC-checkpoint.csv

@@ -0,0 +1,49 @@
+SMILES,Molecule Name,Target Name,Type
+S(Nc1c(O)cc(C(=O)O)cc1)(c2c(scc2)C(=O)O)(=O)=O,116_active,AMPC,Active
+S(Nc1ccc(C(=O)O)cc1)(c2ccsc2C(=O)[O-])(=O)=O,113_active,AMPC,Active
+S(Nc1cccc(c1)C(=O)O)(c2ccsc2C(=O)[O-])(=O)=O,114_active,AMPC,Active
+S(Nc1ccc(C(=O)O)c(c1)Cl)(c2ccsc2C(=O)[O-])(=O)=O,115_active,AMPC,Active
+OC(=O)[C@@H](CC1=CC=CC2=CC=CC=C12)N1C(=O)C2=C(C=C(C=C2)C(O)=O)C1=O,211_active,AMPC,Active
+S(Nc1cc(Cl)c(Cl)cc1)(c2c(scc2)C(=O)O)(=O)=O,119_active,AMPC,Active
+S(Nc1c(N(=O)=O)cccc1)(c2c(scc2)C(=O)O)(=O)=O,118_active,AMPC,Active
+s1ccc(S(=O)(Nc2c(N3CCCCC3)cccc2)=O)c1C(=O)O,104_active,AMPC,Active
+S(Nc1cc(N(=O)=O)ccc1)(c2c(scc2)C(=O)O)(=O)=O,117_active,AMPC,Active
+OC(=O)C[C@@H](CC1=C2C=CC=CC2=CC=C1)N1C(=O)C2=C(C=C(C=C2)C(O)=O)C1=O,208_active,AMPC,Active
+OC(=O)[C@@H](CC1=CNC2=CC=CC=C12)N1C(=O)C2=C(C=C(C=C2)C(O)=O)C1=O,210_active,AMPC,Active
+s1c(C(=O)O)c(S(=O)(Nc2ccc(Cl)cc2)=O)cc1,106_active,AMPC,Active
+S(=O)(c1c(C(=O)O)scc1)(NCc2ccccc2)=O,111_active,AMPC,Active
+S(=O)(=O)(c1c(C(=O)O)scc1)Nc2ccc(Br)cc2,112_active,AMPC,Active
+OC(=O)[C@@H](CC1=CC=C(O)C=C1)N1C(=O)C2=C(C=C(C=C2)C(O)=O)C1=O,203_active,AMPC,Active
+OC(=O)C1=CC2=C(C=C1)C(=O)N([C@@H](CC1=CN=NN1)CC1=C3C=CC=CC3=CC=C1)C2=O,207_active,AMPC,Active
+S(=O)(c1c(C(=O)O)cccc1)(Nc2ccc(Cl)cc2)=O,109_active,AMPC,Active
+s1c(cc(C(=O)O)c1C)NS(c2ccc(C)cc2)(=O)=O,107_active,AMPC,Active
+s1cccc1NS(c2c(C(=O)O)c(oc2C)C)(=O)=O,105_active,AMPC,Active
+s1c(C(=O)O)c(S(=O)(Nc2ccc(S(=O)(=O)N)cc2)=O)cc1,103_active,AMPC,Active
+OC(=O)C(CC1=CC=C(O)C=C1)N1C(=O)C2=C(C=C(C=C2)C(O)=O)C1=O,201_active,AMPC,Active
+S(Nc1cc(Cl)c(Cl)cc1)(c2c(scc2)C(OC)=O)(=O)=O,120_active,AMPC,Active
+OC(=O)C(CC1=CC=CC=C1)N1C(=O)C2=C(C=C(C=C2)C(O)=O)C1=O,202_active,AMPC,Active
+s1c(C(=O)O)c(cc1)NS(=O)(=O)c2cccc(N(=O)=O)c2,121_active,AMPC,Active
+s1ccc(NS(c2ccc(cc2)Cl)(=O)=O)c1C(=O)O,108_active,AMPC,Active
+C(CS(=O)(=O)O)CSc1sc2ccccc2n1,102_active,AMPC,Active
+C(=O)(c1c(cccc1)C(=O)O)Nc2ccc(Cl)cc2,110_active,AMPC,Active
+OC(=O)C1=CC2=C(C=C1)C(=O)N(CCC1=CC=C(O)C=C1)C2=O,206_active,AMPC,Active
+c1cccc2nc(sc12)SCCC(=O)O,101_active,AMPC,Active
+Cc1ccoc1C(=O)Nc2ccccc2C(=O)[O-],309_active,AMPC,Active
+OC(=O)C(CC1=CC=CC=C1)N1C(=O)C2=C(C=CC=C2)C1=O,205_active,AMPC,Active
+CC(C)CNC(=O)[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)[O-])C=C2,302_active,AMPC,Active
+c1ccc(cc1)c2[nH]c(cn2)C(=O)[O-],312_active,AMPC,Active
+CC(C)CC(N1C(=O)C2=C(C=C(C=C2)C(O)=O)C1=O)C(O)=O,213_active,AMPC,Active
+CSCCC(N1C(=O)C2=C(C=C(C=C2)C(O)=O)C1=O)C(O)=O,212_active,AMPC,Active
+C1=C[C@H]2[C@@H](C=C1)C(=O)C(=O)C=C2S(=O)(=O)[O-],314_active,AMPC,Active
+c1ccc(c(c1)C(=O)[O-])S(=O)(=O)N,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]([C@H](C(=O)[O-])N1C(=O)c2ccccc2C1=O)O,304_active,AMPC,Active
+Cc1nc2ccc(cc2s1)P(=O)([O-])[O-],319_active,AMPC,Active
+CCc1ccc(cc1)N2C[C@H](CC2=O)C(=O)[O-],310_active,AMPC,Active
+c1ccc(c(c1)N2C[C@H](CC2=O)C(=O)[O-])O,308_active,AMPC,Active
+C[P@@](=O)(CC(=O)[O-])O,313_active,AMPC,Active
+CCc1c([nH]n(c1=O)c2[n-]nnn2)C,303_active,AMPC,Active
+c1cc(ccc1c2c(c(on2)N)C(=O)[O-])Cl,317_active,AMPC,Active
+c1ccc(cc1)[C@H]2C(=O)N(C(=O)O2)CC(=O)[O-],307_active,AMPC,Active
+C1CC[C@H]([C@H](C1)c2[nH]c(nn2)S)C(=O)[O-],320_active,AMPC,Active
+CC(=O)Nc1c(ccs1)C(=O)[O-],322_active,AMPC,Active

Actives/.ipynb_checkpoints/actives_table_MK14-checkpoint.csv

@@ -0,0 +1,579 @@
+SMILES,Molecule Name,Target Name,Type
+Cc5ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(OCCN2CCOCC2)c4ccccc34)cc5,CHEMBL103667_active,MK14,Active
+CNc2nc(Nc1cc(C(=O)NOC)ccc1C)c(C#N)c(N(C)CC(C)(C)C)n2,CHEMBL194813_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c5ccc4c(c3ccccc3F)nncc4c5,CHEMBL1088796_active,MK14,Active
+CONC(=O)c3ccc(C)c(Nc2nc(N1CCCN(C)CC1)nc(N(C)CC(C)(C)C)c2C#N)c3,CHEMBL196741_active,MK14,Active
+CC(C)Nc3nc(N)nc(Nc2cc(C(=O)Nc1ccon1)ccc2C)c3C#N,CHEMBL197206_active,MK14,Active
+Cc5ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(OCCn2ccnc2)c4ccccc34)cc5,CHEMBL336001_active,MK14,Active
+CC(C)(C)N5CCC(c4cc(c1ccc(F)cc1F)c3ccc(=O)n(c2c(Cl)cccc2Cl)c3c4)CC5,CHEMBL199679_active,MK14,Active
+Cc5ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(OCCc2ccncc2)c4ccccc34)cc5,CHEMBL143134_active,MK14,Active
+Fc5ccc(c4cc(C1CCNCC1)cc3N(c2c(Cl)cccc2Cl)C(=O)NCc34)c(Cl)c5,CHEMBL328614_active,MK14,Active
+Clc1ccccc1c5cc(CN2CCNCC2)cc4N(c3c(Cl)cccc3Cl)C(=O)NCc45,CHEMBL97227_active,MK14,Active
+Fc5ccc(c4cc(OC1CCNCC1)cc3N(c2c(Cl)cccc2Cl)C(=O)NCc34)c(Cl)c5,CHEMBL327959_active,MK14,Active
+C[C@H](Nc4cc(c3c(c1cccc(C(F)(F)F)c1)nc(C2CCNCC2)n3C)ccn4)c5ccccc5,CHEMBL303144_active,MK14,Active
+C[C@H](Nc4nccc(c3c(c1cccc(C(F)(F)F)c1)nc(C2CCNCC2)n3C)n4)c5ccccc5,CHEMBL305178_active,MK14,Active
+CC(C)(N)C(=O)NCCOc4cc(c1ccccc1Cl)c3ccc(=O)n(c2c(Cl)cccc2Cl)c3c4,CHEMBL270004_active,MK14,Active
+C[C@H](Nc4nccc(c2cc(C1CCNCC1)nnc2c3cccc(C(F)(F)F)c3)n4)c5ccccc5,CHEMBL545353_active,MK14,Active
+Cc2ccc(C(=O)Nc1ccon1)cc2Nc4nc(N)nc(NC3CCCC3)c4C#N,CHEMBL197351_active,MK14,Active
+Cc5ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(OCCN2CCOCC2)c4ccccc34)cn5,CHEMBL104991_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c5cc4cnn(c3ccccc3F)c4n(C)c5=O,CHEMBL1092013_active,MK14,Active
+Clc1ccccc1c4nc(NC2CCNCC2)cc5n(c3c(Cl)cccc3Cl)c(=O)ccc45,CHEMBL357598_active,MK14,Active
+CN(C)C(=O)C5(C)COC(c4nc(c1ccc(F)cc1)c(c3ccnc(NCC2CC2)n3)[nH]4)OC5,CHEMBL69319_active,MK14,Active
+Cc2ccc(C(=O)Nc1ccon1)cc2Nc4ncnc5n(c3ccccc3)ncc45,CHEMBL259922_active,MK14,Active
+CC[C@H](C)Nc3nncc4cc(c1c(C)ccc2c(NC)noc12)ccc34,CHEMBL522689_active,MK14,Active
+CNc4noc5c(c3ccc2c(N1CCOC[C@@H]1C)nncc2c3)c(Cl)ccc45,CHEMBL495118_active,MK14,Active
+CC5(C)CC(c4cc(c1ccc(F)cc1Cl)c3ccc(=O)n(c2c(Cl)cccc2Cl)c3c4)=CC(C)(C)N5,CHEMBL369989_active,MK14,Active
+CC(C1CC1)N6CCC(c5cc3N(c2c(Cl)cccc2Cl)C(=O)NCc3c(c4ccc(F)cc4Cl)c5)CC6,CHEMBL318934_active,MK14,Active
+CC(C)(C)N5CCC(c4cc2n(c1c(Cl)cccc1Cl)c(=O)ccc2c(c3ccc(F)cc3Cl)n4)CC5,CHEMBL199291_active,MK14,Active
+Cc5ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(OCCN2CCS(=O)CC2)c4ccccc34)cc5,CHEMBL142115_active,MK14,Active
+CN1C6CCC1CC(Nc5cc3n(c2c(Cl)cccc2Cl)c(=O)ccc3c(c4ccccc4Cl)n5)C6,CHEMBL142697_active,MK14,Active
+CN1C6CCC1CC(Nc5cc3N(c2c(Cl)cccc2Cl)C(=O)NCc3c(c4ccccc4Cl)c5)C6,CHEMBL142187_active,MK14,Active
+C[C@H](Nc4nccc(c2c(c1ccc(F)cc1)c(=O)n3CCCn23)n4)c5ccccc5,CHEMBL92082_active,MK14,Active
+Fc6ccc(c5cc(C2CCN(C1CCC1)CC2)cc4N(c3c(Cl)cccc3Cl)C(=O)NCc45)c(Cl)c6,CHEMBL419140_active,MK14,Active
+CONC(=O)c4ccc(C)c(Nc2ncnn3cc(C(=O)NCc1ccccc1)c(C)c23)c4,CHEMBL437971_active,MK14,Active
+COc1ccccc1c4nnc5ccc(c2ocnc2c3ccc(F)cc3)cn45,CHEMBL378919_active,MK14,Active
+Cc1ccccc1c5nncc6cc(c3c(C)ccc4c(NC2CC2)noc34)ccc56,CHEMBL495084_active,MK14,Active
+CONC(=O)c3ccc(C)c(Nc2ncnc(NC1CCCC1)c2C#N)c3,CHEMBL274257_active,MK14,Active
+CCNC(=O)c5cn4ncnc(Nc3cc(NC(=O)c2cc(F)cc(N1CCOCC1)c2)ccc3C)c4c5C,CHEMBL262592_active,MK14,Active
+C[C@H](NC(=O)c5cn4ncnc(Nc3cc(NC(=O)c2ccnc(N1CCOCC1)c2)ccc3C)c4c5C)c6ccccc6,CHEMBL258895_active,MK14,Active
+Fc6ccc(c4cc(C1CC2CCC(C1)N2)cc5n(c3c(Cl)cccc3Cl)c(=O)ccc45)c(Cl)c6,CHEMBL199701_active,MK14,Active
+C[C@H](NC(=O)c5cn4ncnc(Nc3cc(NC(=O)c2cccc(N1CCOCC1)c2)ccc3C)c4c5C)c6ccccc6,CHEMBL408150_active,MK14,Active
+C[C@H]3CN(C(=O)c2cc1c(C(=O)C(=O)N(C)C)cn(C)c1cc2Cl)[C@H](C)CN3Cc4ccc(F)cc4,CHEMBL514201_active,MK14,Active
+Clc1ccccc1c5cc(NC2CCNCC2)cc4N(c3c(Cl)cccc3Cl)C(=O)NCc45,CHEMBL327987_active,MK14,Active
+COC[C@H](C)Nc4cc(c2c(c1ccccc1)nc3nc(N)ccn23)ccn4,CHEMBL119595_active,MK14,Active
+CN(C)CCN5CCN(c4nc2N(c1c(Cl)cccc1Cl)C(=O)NCc2c(c3ccccc3Cl)n4)CC5,CHEMBL211795_active,MK14,Active
+CN1C6CCC1CC(Nc5nc3N(c2c(Cl)cccc2Cl)C(=O)NCc3c(c4ccccc4Cl)n5)C6,CHEMBL212803_active,MK14,Active
+CC(C)Nc4nncc5cc(c2c(C)ccc3c(NC1CC1)noc23)ccc45,CHEMBL495492_active,MK14,Active
+CNc4cc2n(c1c(F)cccc1F)c(=O)ccc2c(c3ccc(F)cc3F)n4,CHEMBL219796_active,MK14,Active
+Cc5ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(OCCc2cccnc2)c4ccccc34)cc5,CHEMBL343227_active,MK14,Active
+Fc6ccc(Sc3nc2CNC(=O)N(c1c(Cl)cccc1Cl)c2cc3N4CC5CC4CN5)c(F)c6,CHEMBL96305_active,MK14,Active
+CN(C)CCN5CCN(c3cc2N(c1c(Cl)cccc1Cl)C(=O)NCc2nc3Sc4ccc(F)cc4F)CC5,CHEMBL92814_active,MK14,Active
+COc1ccc(C#CCN(C)C)cc1c3[nH]nc4nc(Nc2ccc(F)cc2F)ncc34,CHEMBL199986_active,MK14,Active
+C[C@H](Nc4nccc(c2cc(N1CCNCC1)nnc2c3cccc(C(F)(F)F)c3)n4)c5ccccc5,CHEMBL161276_active,MK14,Active
+C[C@H](Nc4nccc(c2c(c1ccccc1)nc3nc(N)ccn23)n4)c5ccccc5,CHEMBL331252_active,MK14,Active
+Fc6ccc(c5cc(C2CCN(CC1CCC1)CC2)cc4N(c3c(Cl)cccc3Cl)C(=O)NCc45)c(Cl)c6,CHEMBL264627_active,MK14,Active
+CC(C)Oc3nncc4cc(c2cc(C(=O)NC1CC1)ccc2C)ccc34,CHEMBL493670_active,MK14,Active
+CC(C)Oc3cncc4cc(c2cc(C(=O)NC1CC1)ccc2C)ccc34,CHEMBL492266_active,MK14,Active
+CC(C)N5CCC(Nc4nc2N(c1c(Cl)cccc1Cl)C(=O)NCc2c(c3ccccc3Cl)n4)CC5,CHEMBL377979_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(NC1CCC1)c2)cc3c5ccc(C(=O)NCC4CC4)cc5,CHEMBL477190_active,MK14,Active
+COc2ccc(C(=O)NC1CCOCC1)cc2c4[nH]nc5nc(Nc3ccc(F)cc3F)ccc45,CHEMBL200040_active,MK14,Active
+COc2ccc(C(=O)NN1CCOCC1)cc2c4n[nH]c5nc(Nc3ccc(F)cc3F)ccc45,CHEMBL512255_active,MK14,Active
+CC5(c3nnc4ccc(c1ocnc1c2ccc(F)cc2F)cn34)CC5,CHEMBL211628_active,MK14,Active
+C[C@H]1COCCN1c5nncc6cc(c3c(C)ccc4c(NC2CC2)noc34)ccc56,CHEMBL522877_active,MK14,Active
+O=C2CCc1ccccc1N2,CHEMBL388582_active,MK14,Active
+Fc5ccc(c4cc(C1CCNCC1)cc3N(c2c(Cl)cccc2Cl)C(=O)CCc34)c(F)c5,CHEMBL564912_active,MK14,Active
+Clc1ccccc1c4cc(OCCNC(=O)[C@@H]2CCCN2)cc5n(c3c(Cl)cccc3Cl)c(=O)ccc45,CHEMBL409901_active,MK14,Active
+CC(C)(C)N5CCC(Oc4cc(c1ccc(F)cc1F)c3ccc(=O)n(c2c(Cl)cccc2Cl)c3c4)CC5,CHEMBL199435_active,MK14,Active
+Fc4ccc(Sc3ccc2c(c1c(Cl)cccc1Cl)c(=O)ncn2n3)c(F)c4,CHEMBL119385_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,CHEMBL485286_active,MK14,Active
+CC(C)(C)CNc4nc2N(c1c(Cl)cccc1Cl)C(=O)NCc2c(c3ccccc3Cl)n4,CHEMBL214138_active,MK14,Active
+C[C@H]1CN(C(C)=O)CCN1c5nncc6cc(c3c(C)ccc4c(NC2CC2)noc34)ccc56,CHEMBL495290_active,MK14,Active
+COc2ccc(C#CCN1CCN(C)CC1)cc2c4[nH]nc5nc(Nc3ccc(F)cc3F)ncc45,CHEMBL199993_active,MK14,Active
+CC(C)n3nnc4ccc(c1ocnc1c2ccc(F)cc2)cc34,CHEMBL196210_active,MK14,Active
+CCOC(=O)c3cn2ncnc(Nc1cc(C(=O)NOC)ccc1C)c2c3C,CHEMBL402489_active,MK14,Active
+CN5CCN(c4ccc(Nc3ncc(NC(=O)c2cc(NC(=O)c1ccccc1)ccc2C)cn3)cc4)CC5,CHEMBL271760_active,MK14,Active
+CNc4ncc3cc(c2cc(NC(=O)c1cccc(C(F)(F)F)c1)ccc2C)ccc3n4,CHEMBL212128_active,MK14,Active
+Nc5cc(OCc1ccccc1)c4c(c2ccncc2)c(c3ccc(F)cc3)[nH]c4n5,CHEMBL325211_active,MK14,Active
+C[C@H](Nc4cc(c2c(c1ccccc1)nc3nc(N)ccn23)ccn4)c5ccccc5,CHEMBL333923_active,MK14,Active
+Cc4ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc2cccc3ccccc23)cc4,CHEMBL420047_active,MK14,Active
+C[C@H](O)CNc4cc(c2[nH]c1cccnc1c2c3ccc(F)cc3)ccn4,CHEMBL142425_active,MK14,Active
+COC(=O)c4cc2N(c1c(Cl)cccc1Cl)C(=O)NCc2c(c3ccccc3Cl)c4,CHEMBL94556_active,MK14,Active
+COc4c(NC(=O)C(=O)c2ccc(Nc1ccncn1)c3ccccc23)cc(C(C)(C)C)cc4NS(C)(=O)=O,CHEMBL1208890_active,MK14,Active
+Cn4c(=O)cc(Nc2cc(C(=O)NC1CC1)ccc2Cl)c5cnn(c3ccc(F)cc3F)c45,CHEMBL558448_active,MK14,Active
+Cc2ccc(C(=O)Nc1ccon1)cc2c5cc4cnn(c3c(F)cccc3F)c4n(C)c5=O,CHEMBL1092012_active,MK14,Active
+FC(F)(F)c4cc(NC(=O)Nc2ccc(OCCN1CCOCC1)c3ccccc23)ccc4Cl,CHEMBL1213925_active,MK14,Active
+CNC(=O)c4cc(Oc3ccc(NC(=O)Nc1cc(C(C)(C)C)nn1c2ccc(C)cc2)cc3)ccn4,CHEMBL1213974_active,MK14,Active
+Fc6ccc(c5cc(C2CCN(C1CC1)CC2)cc4N(c3c(Cl)cccc3Cl)C(=O)NCc45)c(Cl)c6,CHEMBL96565_active,MK14,Active
+Fc5ccc(c4cc(C(=O)N1CCNCC1)cc3N(c2c(Cl)cccc2Cl)C(=O)NCc34)c(Cl)c5,CHEMBL96225_active,MK14,Active
+Cc5nc(c4ccc(c3cc(NC(=O)c2ccnc(N1CCCC1)c2)ccc3C)cc4)no5,CHEMBL521722_active,MK14,Active
+C[C@H]1COCCN1c4nncc5cc(c3cc(C(=O)NC2CC2)ccc3C)ccc45,CHEMBL494469_active,MK14,Active
+CC5(c3nnc4ccc(c1ocnc1c2ccc(F)cc2F)cn34)CCC5,CHEMBL384795_active,MK14,Active
+CC(C)(C)c3nnc4ccc(c1ocnc1c2ccc(F)cc2F)cn34,CHEMBL212382_active,MK14,Active
+CONC(=O)c4ccc(C)c(Nc2cc(=O)n(C)c3n(c1ccc(F)cc1F)ncc23)c4,CHEMBL563097_active,MK14,Active
+Fc7ccc(Sc3nc2CNC(=O)N(c1c(Cl)cccc1Cl)c2cc3N4CC5CC4CN5CC6CC6)c(F)c7,CHEMBL92648_active,MK14,Active
+Cc5ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(CCCN2CCOCC2)c4ccccc34)cc5,CHEMBL320950_active,MK14,Active
+CONC(=O)c4ccc(C)c(Nc2ncnn3cc(C(=O)NCc1ccccn1)c(C)c23)c4,CHEMBL252533_active,MK14,Active
+Clc1ccccc1c6nc(NC2CN3CCC2CC3)nc5N(c4c(Cl)cccc4Cl)C(=O)NCc56,CHEMBL212091_active,MK14,Active
+Cn2c(=O)c(Oc1ccc(F)cc1F)cc3cnc(NC(CCO)CCO)nc23,CHEMBL1090089_active,MK14,Active
+C[C@H](Nc3nccc(c1cc(N(C)CCN(C)C)nnc1c2cccc(C(F)(F)F)c2)n3)c4ccccc4,CHEMBL161477_active,MK14,Active
+Clc1ccccc1c5cc(N2CCNCC2)cc4N(c3c(Cl)cccc3Cl)C(=O)NCc45,CHEMBL96487_active,MK14,Active
+Fc5ccc(c2ncn(C1CCNCC1)c2c4ccnc(Nc3ccccc3)n4)cc5,CHEMBL97550_active,MK14,Active
+Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,CHEMBL485285_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2Oc4cc(=O)n(C)c5n(c3c(F)cccc3F)ncc45,CHEMBL560730_active,MK14,Active
+Fc1cccc(F)c1n4ncc5c(Nc3cc(C(=O)NC2CC2)ccc3Cl)nncc45,CHEMBL1082158_active,MK14,Active
+Fc4ccc(c2cccc3c(c1c(F)cc(C#N)cc1F)c(=O)ccn23)c(F)c4,CHEMBL1098525_active,MK14,Active
+COc5cccc(COc3cc(N)[nH]c4nc(c1ccc(F)cc1)c(c2ccncc2)c34)c5,CHEMBL113851_active,MK14,Active
+CCn1nccc1NC(=O)c3ccc(C)c(Nc2nc(N)nc(NC(C)C)c2C#N)c3,CHEMBL370783_active,MK14,Active
+OC5CCC(n2cnc(c1ccc(F)cc1)c2c4ccnc(Nc3ccccc3)n4)CC5,CHEMBL408876_active,MK14,Active
+NC5(C(=O)NCCOc4cc(c1ccccc1Cl)c3ccc(=O)n(c2c(Cl)cccc2Cl)c3c4)CC5,CHEMBL270611_active,MK14,Active
+Cc1ccc(C(N)=O)cc1c4cc3cnn(c2c(F)cccc2F)c3n(C)c4=O,CHEMBL1091930_active,MK14,Active
+CC[C@@H](C)Nc4nc3ccc(c1[nH]cnc1c2ccccc2F)cc3s4,CHEMBL439238_active,MK14,Active
+Cc3ccc(NC(=O)c2cccc(c1ccoc1)c2)cc3c5ccc(C(=O)NCC4CC4)cc5,CHEMBL476996_active,MK14,Active
+Cc5nnc(c4ccc(c3cc(NC(=O)c2ccnc(N1CCCC1)c2)ccc3C)c(C)c4)o5,CHEMBL495729_active,MK14,Active
+COc1ccc(C(C)(C)C)cc1NC(=O)Nc4ccc(c3ccc(CN2CCOCC2)nc3)c5ccccc45,CHEMBL523978_active,MK14,Active
+N[C@H](CNc4cc(c1ccncc1)c(c2cccc3ccccc23)nn4)Cc5ccc(F)cc5,CHEMBL372301_active,MK14,Active
+CC6(c5cc(NC(=O)Nc2ccc(OCCN1CCOCC1)c3ccccc23)n(c4ccccc4)n5)CCCCC6,CHEMBL348228_active,MK14,Active
+CCn1nccc1NC(=O)c4ccc(C)c(Nc3nc(N)nc(NC2CCCC2)c3C#N)c4,CHEMBL198872_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c5ccc4c(NCCN3CCOCC3)nncc4c5,CHEMBL494270_active,MK14,Active
+Clc1ccccc1c6nc(N3CCc2n[nH]cc2C3)nc5N(c4c(Cl)cccc4Cl)C(=O)NCc56,CHEMBL213986_active,MK14,Active
+Cc2ccc(C(=O)Nc1cccc(C(C)(C)C)c1)cc2c4ccc(C(=O)NCC3CC3)cc4,CHEMBL515466_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c5ccc(C(=O)NCC4CC4)cc5,CHEMBL477182_active,MK14,Active
+Fc5ccc(Sc3nc2CNC(=O)N(c1c(Cl)cccc1Cl)c2cc3N4CCOCC4)c(F)c5,CHEMBL329635_active,MK14,Active
+Cc3cccc(n1nc(C(C)(C)C)cc1NC(=O)Nc2ccccc2)c3,CHEMBL84777_active,MK14,Active
+CC[C@H](C)Nc4nccc(c2c(c1ccc(F)cc1)c(=O)n3CCCn23)n4,CHEMBL330282_active,MK14,Active
+CN6CCN(C(=O)C5(C)COC(c4nc(c1ccc(F)cc1)c(c3ccnc(NCC2CC2)n3)[nH]4)OC5)CC6,CHEMBL70053_active,MK14,Active
+Cc1cc(F)ccc1c3cc(N(C(N)=O)c2c(Cl)cccc2Cl)ccc3CO,CHEMBL62794_active,MK14,Active
+CCNC(=O)c5cn4ncnc(Nc3cc(NC(=O)c2ccnc(N1CCOCC1)c2)ccc3C)c4c5C,CHEMBL262608_active,MK14,Active
+OCCSc4nc(c1ccc(F)cc1)c(c3ccnc(NC2CCC(O)CC2)c3)[nH]4,CHEMBL492255_active,MK14,Active
+OCCSc4nc(c1ccc(F)cc1)c(c3ccnc(NC2CCOCC2)c3)[nH]4,CHEMBL492296_active,MK14,Active
+COc4c(NC(=O)C(=O)c2ccc(Nc1ccncc1)c3ccccc23)cc(C(C)(C)C)cc4NS(C)(=O)=O,CHEMBL1208891_active,MK14,Active
+Clc1ccccc1c5nc(N2CCOCC2)nc4N(c3c(Cl)cccc3Cl)C(=O)NCc45,CHEMBL378717_active,MK14,Active
+CNc4ncc3cc(c2cc(C(=O)Nc1cccc(C(F)(F)F)c1)ccc2C)ccc3n4,CHEMBL212964_active,MK14,Active
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1C)cc2c5ccc4nc(NC3CC3)ncc4c5,CHEMBL212181_active,MK14,Active
+CN5CCC(Nc4ncc3cc(c2cc(C(=O)Nc1cccc(C(F)(F)F)c1C)ccc2C)ccc3n4)CC5,CHEMBL215691_active,MK14,Active
+CCCNc2ncc(C(=O)Nc1cc(C(=O)NCC)ccc1C)s2,CHEMBL255482_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(N1CCCCC1)c2)cc3c5ccc(C(=O)NCC4CC4)cc5,CHEMBL476141_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c4ccc(C(=O)NCc3cccc(NS(C)(=O)=O)c3)cc4,CHEMBL479028_active,MK14,Active
+C[C@H]1COCCN1c4nncc5cc(c2c(C)ccc3c(N)nsc23)ccc45,CHEMBL524054_active,MK14,Active
+CNc4noc5c(c3cc2cnn(c1c(F)cccc1F)c2n(C)c3=O)c(C)ccc45,CHEMBL1089513_active,MK14,Active
+C[C@H](Nc4cc(c2cc(C1CCNCC1)nnc2c3cccc(C(F)(F)F)c3)ccn4)c5ccccc5,CHEMBL265032_active,MK14,Active
+Cc3ccc(NC(=O)c2cccc(n1c(C)ccc1C)c2)cc3c5ccc(C(=O)NCC4CC4)cc5,CHEMBL476995_active,MK14,Active
+CC(C)(C)Cn3cnc4ccc(c1[nH]c(C(C)(C)C)nc1c2ccc(F)cc2F)nc34,CHEMBL270657_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c5cc4cnn(c3ncccc3C(F)(F)F)c4n(C)c5=O,CHEMBL1089457_active,MK14,Active
+CNc3ncc(C(=O)Nc2cc(C(=O)Nc1cccc(C(F)(F)F)c1F)ccc2C)c(NC)n3,CHEMBL269936_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c5ccc4cc[nH]c(=O)c4c5,CHEMBL498390_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c5ccc4nc(NCCN3CCOCC3)ncc4c5,CHEMBL494072_active,MK14,Active
+CC(C)Cn4c(N)nc5ccc(c2[nH]c(c1c(F)cccc1F)nc2c3ccccc3)nc45,CHEMBL442972_active,MK14,Active
+C[C@H](Nc4nccc(c2cc(N1CCOCC1)nnc2c3cccc(C(F)(F)F)c3)n4)c5ccccc5,CHEMBL162295_active,MK14,Active
+CC(C)S(=O)(=O)n4c(N)nc5ccc(c2[nH]c(C1CCNCC1)nc2c3ccccc3)cc45,CHEMBL191113_active,MK14,Active
+Cc5nnc(c4ccc(c3cc(C(=O)Nc2cccc(N1CCOCC1)c2)ccc3C)c(C)c4)o5,CHEMBL523559_active,MK14,Active
+CC(C)c3nnc4ccc(c1c[nH]nc1c2cc(F)ccc2F)cn34,CHEMBL214198_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c5ccc4c(=O)[nH]c(c3cccs3)nc4c5,CHEMBL525727_active,MK14,Active
+Fc7ccc(Sc3nc2CNC(=O)N(c1c(Cl)cccc1Cl)c2cc3N4CC5CC4CN5C6CC6)c(F)c7,CHEMBL327632_active,MK14,Active
+CC(C)(C)c4cc(NC(=O)NC1CCc2ccccc12)n(c3ccccc3)n4,CHEMBL100847_active,MK14,Active
+Nc6ccn5c(c3ccnc(N[C@H]1CCCc2ccccc12)c3)c(c4ccccc4)nc5n6,CHEMBL122061_active,MK14,Active
+CCCNC(=O)C5(C)COC(c4nc(c1ccc(F)cc1)c(c3ccnc(NCc2ccco2)n3)[nH]4)OC5,CHEMBL71572_active,MK14,Active
+CCc4nc(c1cccc(C)c1)c(c3ccnc(NC2CCCC2)c3)s4,CHEMBL197912_active,MK14,Active
+CCNC(=O)Nc1ccccc1Nc3ccc(C(=O)c2ccccc2C)c(Cl)c3,CHEMBL155508_active,MK14,Active
+CC(C)Nc3cc(c1[nH]c(SCCO)nc1c2ccc(F)cc2)ccn3,CHEMBL521637_active,MK14,Active
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1)cc2c5ccc4nc(NCCN3CCOCC3)ncc4c5,CHEMBL215943_active,MK14,Active
+CNC(=O)c4ccc(C)c(Nc2nc(N)nc3n(c1ccccc1)ncc23)c4,CHEMBL261021_active,MK14,Active
+Cc2ccc(C(=O)Nc1cc[nH]n1)cc2Nc4ncnc5n(c3ccccc3)ncc45,CHEMBL410136_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(NC1CCCCC1)c2)cc3c5ccc(C(=O)NCC4CC4)cc5,CHEMBL477191_active,MK14,Active
+CN5CCN(c4ccc(CNC(=O)c3ccc(c2cc(C(=O)NC1CC1)ccc2C)cc3)cc4)CC5,CHEMBL516127_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2Oc4nncc5n(c3c(F)cccc3F)ncc45,CHEMBL1082159_active,MK14,Active
+CC[C@@H](C)Nc4nc3ccc(c1c(N)[nH]nc1c2ccccc2F)cc3s4,CHEMBL404115_active,MK14,Active
+NC(=O)c4cccc(c2[nH]nc3cc(Nc1ccccc1Cl)ccc23)c4,CHEMBL199136_active,MK14,Active
+C[C@H](NC(=O)c4cn3ncnc(Nc2cc(NC(=O)c1ccc(C#N)cc1)ccc2C)c3c4C)c5ccccc5,CHEMBL259596_active,MK14,Active
+COc5ccc(CCOc3ccc(NC(=O)Nc1cc(C(C)(C)C)nn1c2ccc(C)cc2)c4ccccc34)cc5OC,CHEMBL143141_active,MK14,Active
+CCCNC(=O)C4(C)COC(c3nc(c1ccc(F)cc1)c(c2ccnc(NCCCOC)n2)[nH]3)OC4,CHEMBL308203_active,MK14,Active
+NC(=O)N(c2ccc(C(N)=O)c(c1ccc(F)cc1F)n2)c3c(F)cccc3F,CHEMBL1090090_active,MK14,Active
+Clc1ccccc1Nc5ccc4c(c3cccc(C(=O)NCCCN2CCOCC2)c3)[nH]nc4c5,CHEMBL198687_active,MK14,Active
+CC(C)Nc3ncc(C(=O)Nc2cc(C(=O)Nc1ccon1)ccc2C)s3,CHEMBL403200_active,MK14,Active
+Clc1ccccc1Nc5ccc4c(c3cccc(C(=O)NC2CCNCC2)c3)[nH]nc4c5,CHEMBL194806_active,MK14,Active
+Fc5ccc(Sc3nc2CNC(=O)N(c1c(Cl)cccc1Cl)c2cc3NC4CCNCC4)c(F)c5,CHEMBL96629_active,MK14,Active
+CN(C)C(=O)C5(C)COC(c4nc(c1ccc(F)cc1)c(c3ccnc(NCc2ccccn2)n3)[nH]4)OC5,CHEMBL309802_active,MK14,Active
+C[C@H](Nc4nccc(n2cc(C1(O)CCN(C)CC1)nc2c3ccc(F)cc3)n4)c5ccccc5,CHEMBL118281_active,MK14,Active
+OC5(c4nc(c1ccc(F)cc1)c(c3ccnc(NC2CCCCC2)c3)s4)CCNCC5,CHEMBL119699_active,MK14,Active
+Nc4nc(N)c(F)c(c3cc(c1ccncc1)c(c2ccc(F)cc2)[nH]3)c4F,CHEMBL304523_active,MK14,Active
+Nc4nc(F)c(F)c(c3nc(c1ccc(F)cc1)c(c2ccncc2)[nH]3)c4F,CHEMBL306667_active,MK14,Active
+Fc5ccc(c4c(c2ccnc(Nc1c(Cl)cccc1Cl)n2)n3CCCn3c4=O)cc5,CHEMBL92415_active,MK14,Active
+CCCCOc3cc(N)[nH]c4nc(c1ccc(F)cc1)c(c2ccncc2)c34,CHEMBL263536_active,MK14,Active
+OC4Cc1c(cc(O)cc1c2ccccc2Cl)N(c3c(Cl)cccc3Cl)C4=O,CHEMBL270599_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c5ccc4c(C3CCNCC3)noc4c5,CHEMBL497563_active,MK14,Active
+Clc1ccccc1c5nc(NN2CCOCC2)nc4N(c3c(Cl)cccc3Cl)C(=O)NCc45,CHEMBL215651_active,MK14,Active
+CNc5ncc4cc(c3cc(C(=O)Nc1cc(C(F)(F)F)ccc1N2CCN(C)C2=O)ccc3C)ccc4n5,CHEMBL385598_active,MK14,Active
+CNC(=O)c5ccc(C)c(Nc3nc(NCCN1CCCC1)nc4n(c2ccccc2)ncc34)c5,CHEMBL409916_active,MK14,Active
+C[C@H](Nc3nccc(N(CCCCN)C(=O)c2ccc1OCCc1c2)n3)c4ccccc4,CHEMBL1093548_active,MK14,Active
+Fc5ccc(Sc3nc2CNC(=O)N(c1c(Cl)cccc1Cl)c2cc3N4CCCCC4)c(F)c5,CHEMBL329005_active,MK14,Active
+CC(C)S(=O)(=O)n3c(N)nc4ccc(c1[nH]cnc1c2ccccc2)cc34,CHEMBL192848_active,MK14,Active
+CC(C)Nc3ncc(C(=O)Nc2cc(C(=O)Nc1ccn[nH]1)ccc2C)s3,CHEMBL255288_active,MK14,Active
+Fc4ccc(c2[nH]c(c1ccccc1)cc2c3ccncc3)cc4F,CHEMBL91630_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(N1CCOCC1)c2)cc3c5ccc(C(=O)NCC4CC4)cc5,CHEMBL476351_active,MK14,Active
+Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c5ccc4ccncc4c5,CHEMBL497375_active,MK14,Active
+CC(C)Cn2ncc3cc(Oc1ccc(F)cc1F)c(C(=O)NCCN(C)C)cc23,CHEMBL1088750_active,MK14,Active
+CC(C)CNc4cc(C(=O)Nc3ccc(C)c(c2ccc(C(=O)NCC1CC1)cc2)c3)ccn4,CHEMBL478234_active,MK14,Active
+Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c5ccc4nc(N)[nH]c(=O)c4c5,CHEMBL496312_active,MK14,Active
+CC(C)(C)c2nnc3ccc(Sc1ccc(F)cc1F)cn23,CHEMBL609275_active,MK14,Active
+CC(C)S(=O)(=O)n4c(N)nc5ccc(c2[nH]c(c1c(F)cccc1F)nc2c3ccccc3)cc45,CHEMBL364572_active,MK14,Active
+CC6(C(=O)NC1CC1)COC(c5nc(c2ccc(F)cc2)c(c4ccnc(NCC3CC3)n4)[nH]5)OC6,CHEMBL71425_active,MK14,Active
+CC6(C(=O)N1CCOCC1)COC(c5nc(c2ccc(F)cc2)c(c4ccnc(NCc3ccccc3)n4)[nH]5)OC6,CHEMBL347592_active,MK14,Active
+C[C@H](Nc4cc(c2sc(C1(O)CCN(C)CC1)nc2c3ccc(F)cc3)ccn4)c5ccccc5,CHEMBL118419_active,MK14,Active
+Fc5ccc(c2nc(C1CCNCC1)cn2c4ccnc(NC3CCCCC3)n4)cc5,CHEMBL415712_active,MK14,Active
+Nc5nc(N)c(F)c(c4nc(c1ccncc1)c(c3cc2ccccc2o3)[nH]4)c5F,CHEMBL66600_active,MK14,Active
+COc2ccc(C(=O)NC1CCCC1)cc2c4[nH]nc5nc(Nc3ccc(F)cc3F)ccc45,CHEMBL371756_active,MK14,Active
+CN4CCC(Nc3ncc(NC(=O)c2cc(NC(=O)c1cccc(C(F)(F)F)c1)ccc2C)cn3)CC4,CHEMBL271372_active,MK14,Active
+Nc3ncc(NC(=O)c2cc(NC(=O)c1cccc(C(F)(F)F)c1)ccc2Cl)cc3Cl,CHEMBL475817_active,MK14,Active
+CNc4ncc3cc(c2cc(NC(=O)Nc1cccc(C(F)(F)F)c1)ccc2C)ccc3n4,CHEMBL424719_active,MK14,Active
+Clc1ccccc1N(CCCn3c(=O)c2ccccc2c3=O)c5ccc(=O)n(c4ccccc4Cl)n5,CHEMBL221547_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c4ccc(C(=O)Nc3cccc(C#N)c3)cc4,CHEMBL476507_active,MK14,Active
+Cc2ccc(NC(=O)c1ccsc1)cc2c4ccc(C(=O)NCC3CC3)cc4,CHEMBL476542_active,MK14,Active
+COc3cc(F)c(c2c(N)c(C(=O)c1ccc(F)cc1F)ccn2=O)c(F)c3,CHEMBL551189_active,MK14,Active
+CCc4nc(c1cccc(C)c1)c(c3ccnc(NCCc2ccccc2)c3)s4,CHEMBL196575_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(NC1CC1)c2)cc3c5ccc(C(=O)NCC4CC4)cc5,CHEMBL478656_active,MK14,Active
+Fc6ccc(Sc3nc2CNC(=O)N(c1c(Cl)cccc1Cl)c2cc3N4CC5CCC4C5)c(F)c6,CHEMBL178031_active,MK14,Active
+Fc5ccc(c3cccc4c(c2c(F)cc(c1nnco1)cc2F)c(=O)ccn34)c(F)c5,CHEMBL1098822_active,MK14,Active
+CC(C)CN5CCC(c4nc(c2ccc1nc(N)n(S(=O)(=O)C(C)C)c1c2)c(c3ccccc3)[nH]4)CC5,CHEMBL371145_active,MK14,Active
+CCc4nc(c1cccc(C)c1)c(c3ccnc(NC(=O)Cc2ccccc2)c3)s4,CHEMBL197581_active,MK14,Active
+CNC(=O)c3ccc(C)c(n2c(C)cc(OCc1ccc(F)cc1F)c(Br)c2=O)c3,CHEMBL1088751_active,MK14,Active
+Cc5ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(OCCN2CCSCC2)c4ccccc34)cc5,CHEMBL143207_active,MK14,Active
+C[C@H](Nc5nccc(n3c(c1ccc(F)cc1)nc4nc(N2CCN(C)CC2)ccc34)n5)c6ccccc6,CHEMBL119952_active,MK14,Active
+Cc1ccccc1n5nc(c3c(c2cccc(Cl)c2Cl)nc4ccccn34)ccc5=O,CHEMBL325706_active,MK14,Active
+Cc5ccc(Oc4nccc(c2c(c1ccc(F)cc1)ncn2C3CCNCC3)n4)c(C)c5,CHEMBL13850_active,MK14,Active
+COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc2cccc(Cl)c2Cl,CHEMBL18950_active,MK14,Active
+Cc2ccc(NC(=O)c1cccc(C(F)(F)F)c1)cc2C(=O)Nc4cnc(NCCN3CCOCC3)nc4,CHEMBL272673_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c5ccc4c(=O)n(CC3CC3)nnc4c5,CHEMBL521734_active,MK14,Active
+CC(C)c2onc(c1ccc(F)cc1)c2c4ccnc(N[C@@H](C)c3ccccc3)c4,CHEMBL571357_active,MK14,Active
+CNC(=O)c5ccc(C)c(Nc3nc(OCCN1CCCC1)nc4n(c2ccccc2)ncc34)c5,CHEMBL429863_active,MK14,Active
+Cc2ccc(NC(=O)c1ccoc1)cc2c4ccc(C(=O)NCC3CC3)cc4,CHEMBL477583_active,MK14,Active
+Cc2ccc(NC(=O)c1ccno1)cc2c4ccc(C(=O)NCC3CC3)cc4,CHEMBL476543_active,MK14,Active
+CC(C)S(=O)(=O)n4c(N)nc5ccc(c2[nH]c(c1ccncc1)nc2c3ccccc3)cc45,CHEMBL437030_active,MK14,Active
+CC(C)c3nnc4ccc(c1[nH]cnc1c2cc(F)ccc2F)cn34,CHEMBL214152_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(NCC1CC1)c2)cc3c5ccc(C(=O)NCC4CC4)cc5,CHEMBL478031_active,MK14,Active
+CC(C)Nc4nc3ccc(c1ocnc1c2ccccc2F)cc3s4,CHEMBL257341_active,MK14,Active
+CCc4nc(c1cccc(C)c1)c(c3ccnc(NCc2ccccc2)c3)s4,CHEMBL196576_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c5ccc(c4csc(N)n4)cc5,CHEMBL526452_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c5ccc4c(=O)cc(c3cccs3)oc4c5,CHEMBL496528_active,MK14,Active
+FC(F)(F)c4cccc(c1n[nH]cc1c2ccnc3ccccc23)c4,CHEMBL129678_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c5ccc4nc(N)[nH]c(=O)c4c5,CHEMBL521548_active,MK14,Active
+COCCCNc5nccc(c3[nH]c(C2OCC(C)(C(=O)N1CCOCC1)CO2)nc3c4ccc(F)cc4)n5,CHEMBL159932_active,MK14,Active
+COc1ccc(C#CC(C)(C)O)cc1c3[nH]nc4nc(Nc2ccc(F)cc2F)cnc34,CHEMBL370156_active,MK14,Active
+Nc4nccc(c2[nH]c(C1CCNCC1)nc2c3cccc(C(F)(F)F)c3)n4,CHEMBL424418_active,MK14,Active
+CCNC(=O)c5cn4ncnc(Nc3cc(NC(=O)c2cccc(n1ccnc1)c2)ccc3C)c4c5C,CHEMBL262867_active,MK14,Active
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1C)cc2c5ccc4nc(NCCN3CCCC3)ncc4c5,CHEMBL214556_active,MK14,Active
+CCc4nc(c1cccc(C)c1)c(c3ccnc(NC(=O)c2ccccc2)c3)s4,CHEMBL363648_active,MK14,Active
+Fc4ccc(Sc3ccc2nnc(c1ccc(F)cc1F)n2c3)c(F)c4,CHEMBL592978_active,MK14,Active
+C6CN(c4cc(c1ccncc1)c(c2cccc3ccccc23)nn4)C[C@H](Cc5ccccc5)N6,CHEMBL197096_active,MK14,Active
+CC5CCN(c4cc(c2ccnc(N[C@@H](C)c1ccccc1)n2)c(c3cccc(C(F)(F)F)c3)nn4)CC5,CHEMBL161137_active,MK14,Active
+CCc4nc(c1cccc(C)c1)c(c3ccnc(NC(=O)C2CCCCC2)c3)s4,CHEMBL198383_active,MK14,Active
+Cc2c(F)cc(C(=O)NC1CC1)cc2c3ccc(C(=O)NCC(C)(C)C)cn3,CHEMBL1088752_active,MK14,Active
+Fc5ccc(c2nc1ccccn1c2C4=NN(c3c(Cl)cccc3Cl)C(=O)CC4)c(F)c5,CHEMBL334215_active,MK14,Active
+CC(C)(C)c4cc(NC(=O)Nc1ccccc1)n(c3ccc2ccccc2c3)n4,CHEMBL315059_active,MK14,Active
+CONC(=O)c4ccc(C)c(Nc2ncnn3cc(C(=O)NCCN1CCOCC1)c(C)c23)c4,CHEMBL252944_active,MK14,Active
+CONC(=O)c4ccc(C)c(Nc2ncnn3cc(C(=O)NC1CCCC1)c(C)c23)c4,CHEMBL252337_active,MK14,Active
+Clc1ccccc1N(CCCNC(=O)C2CCNCC2)c4ccc(=O)n(c3ccccc3Cl)n4,CHEMBL221648_active,MK14,Active
+CONC(=O)c3ccc(C)c(Nc2nc(N[C@H]1CCNC1)nc(N(C)CC(C)(C)C)n2)c3,CHEMBL225418_active,MK14,Active
+CNC(=O)c5ccc(C)c(Nc3nc(N1CCCN(C)CC1)nc4n(c2ccccc2)ncc34)c5,CHEMBL265710_active,MK14,Active
+CCc4nc(c1cccc(C)c1)c(c3ccnc(NC(=O)CCc2ccccc2)c3)s4,CHEMBL194201_active,MK14,Active
+CCc4nc(c1cccc(C)c1)c(c3ccnc(NCCCc2ccccc2)c3)s4,CHEMBL381864_active,MK14,Active
+Nc5nccc(c2c(c1ccc(F)cc1)ncn2C4CCN(Cc3ccccc3)CC4)n5,CHEMBL329049_active,MK14,Active
+CN(C)CCNC(=O)c4ccc(c2n[nH]c3cc(Nc1ccccc1Cl)ccc23)cc4,CHEMBL399167_active,MK14,Active
+Cc5noc(c4cc(F)c(c2c(=O)ccn3c(c1ccc(F)cc1F)cccc23)c(F)c4)n5,CHEMBL1098552_active,MK14,Active
+CCC(=O)Nc3cc(c1sc(CC)nc1c2cccc(C)c2)ccn3,CHEMBL199160_active,MK14,Active
+CC6(C(=O)N1CCOCC1)COC(c5nc(c2ccc(F)cc2)c(c4ccnc(NC3CC3)n4)[nH]5)OC6,CHEMBL161197_active,MK14,Active
+C[C@H](Nc4cc(c2oc(C1(O)CCN(C)CC1)nc2c3ccc(F)cc3)ccn4)c5ccccc5,CHEMBL324063_active,MK14,Active
+Fc4ccc(c2[nH]c(C1CCNCC1)nc2c3ccncc3)cc4,CHEMBL69764_active,MK14,Active
+Nc4ccc3c(c1ccncc1)c(c2cccc(Cl)c2)[nH]c3n4,CHEMBL333823_active,MK14,Active
+Nc5cc(OCCCc1ccccc1)c4c(c2ccncc2)c(c3ccc(F)cc3)[nH]c4n5,CHEMBL115778_active,MK14,Active
+CCn3c(=O)n(CC)c4cc(c1c[nH]nc1c2cccc(C)c2)ccc34,CHEMBL355703_active,MK14,Active
+COC(=O)c4cc(Cl)c(N2C(=O)NCc3nc(Sc1ccc(F)cc1)ccc23)c(Cl)c4,CHEMBL129628_active,MK14,Active
+CSc4nc(c1ccc(F)cc1)c(c3ccnc(N[C@H](C)C2CCCCC2)c3)[nH]4,CHEMBL481913_active,MK14,Active
+C[C@H]3CN(C(=O)c2cc1c(C(=O)C(=O)N(C)C)cn(C)c1cc2Cl)[C@H](C)CN3C(c4ccccc4)c5ccccc5,CHEMBL591217_active,MK14,Active
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1C)cc2c5ccc4nc(NCCN3CCCCC3)ncc4c5,CHEMBL384942_active,MK14,Active
+CNc5ncc4cc(c3cc(C(=O)Nc1cc(C(F)(F)F)ccc1OC2CCN(C)CC2)ccc3C)ccc4n5,CHEMBL386661_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c4ccc(C(=O)NCC3CC3)cc4,CHEMBL478649_active,MK14,Active
+Cc5cccc(c2nc(c1ccc(S(C)(=O)=O)cc1)sc2c4ccnc(NCCc3ccccc3)c4)c5,CHEMBL382103_active,MK14,Active
+C6CCN([C@H](CNc4cc(c1ccncc1)c(c2cccc3ccccc23)nn4)Cc5ccccc5)C6,CHEMBL195188_active,MK14,Active
+CCNc4nccc(c2c(c1ccc(F)cc1)ncn2C3CCN(C)CC3)n4,CHEMBL420081_active,MK14,Active
+Oc4ccc(c3nc(c1ccc(F)cc1)c(c2ccncc2)[nH]3)cc4,CHEMBL278041_active,MK14,Active
+Cc2ccc(NC(=O)c1cccc(C(F)(F)F)c1)cc2C(=O)Nc4cnc(NCCCN3CCOCC3)nc4,CHEMBL259465_active,MK14,Active
+CN5CCN(c4ccc(Nc3ncc(NC(=O)c2cc(C(=O)Nc1cccc(C(F)(F)F)c1)ccc2C)cn3)cc4)CC5,CHEMBL408070_active,MK14,Active
+Cc4nnc(c3ccc(c2cc(C(=O)NC1CC1)ccc2C)c(C)c3)o4,CHEMBL522579_active,MK14,Active
+COc2cc1[nH]cc(C(=O)C(=O)N(C)C)c1cc2C(=O)N4CCC(Cc3ccc(F)cc3)CC4,CHEMBL605978_active,MK14,Active
+Cn1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(OCCN2CCOCC2)c4ccccc34,CHEMBL104749_active,MK14,Active
+COc5cc4ncnc(Nc3cc(NC(=O)c2cccc(N1CCOCC1)c2)ccc3C)c4cc5OC,CHEMBL184052_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(N1CCOCC1)c2)cc3Nc4ccnc(Cl)n4,CHEMBL185328_active,MK14,Active
+CSc4nccc(Nc3cc(NC(=O)c2cc(F)cc(N1CCOCC1)c2)ccc3C)n4,CHEMBL187857_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(N1CCOCC1)c2)cc3NC(=O)c5ccc(OCc4ccccn4)cc5,CHEMBL184012_active,MK14,Active
+Cc3ccc(NC(=O)c2cc(F)cc(N1CCOCC1)c2)cc3NC(=O)c5ccc(OCc4ccncc4)cc5,CHEMBL183999_active,MK14,Active
+Cc3ccc(NC(=O)c2cccc(N1CCOCC1)c2)cc3NC(=O)c5ccc(OCc4cscn4)cc5,CHEMBL183630_active,MK14,Active
+CN5CCN(C(=O)c4ccc(Nc3ncc2cc(c1c(Cl)cccc1Cl)c(=O)n(C)c2n3)cc4)CC5,CHEMBL565366_active,MK14,Active
+Fc5ccc(Sc3nc2CNC(=O)N(c1c(Cl)cccc1Cl)c2cc3OC4CCNCC4)c(F)c5,CHEMBL329792_active,MK14,Active
+C[C@H](Nc4nccc(c2oc(C1(O)CCN(C)CC1)nc2c3ccc(F)cc3)n4)c5ccccc5,CHEMBL120085_active,MK14,Active
+Cc5cccc(c2nc(c1ccc(S(C)(=O)=O)cc1)sc2c4ccnc(NCc3ccccc3)c4)c5,CHEMBL198323_active,MK14,Active
+CCCCn5c(=O)[nH]c4cc(c3cc(NC(=O)c2ccnc(N1CCCC1)c2)ccc3C)ccc4c5=O,CHEMBL496943_active,MK14,Active
+Clc1ccccc1N(CCCNC(=O)CC2CCCN2)c4ccc(=O)n(c3ccccc3Cl)n4,CHEMBL218661_active,MK14,Active
+CN(C)C(=O)C(=O)c4c[nH]c5cc(Cl)c(C(=O)N1CCn2c(C1)cnc2c3ccc(F)cc3F)cc45,CHEMBL428041_active,MK14,Active
+Cc3ccc(C(=O)Nc2cccc(c1ccccn1)c2)cc3c5ccc(C(=O)Nc4cccc(C#N)c4)cc5,CHEMBL514509_active,MK14,Active
+Cc3ccc(NC(=O)c1nc(C(F)(F)F)[nH]c1c2ccc(F)c(F)c2)cc3Nc5ccc4ncn(C)c(=O)c4c5,CHEMBL591275_active,MK14,Active
+NCCCCN(C(=O)c2ccc1OCCc1c2)c4ccnc(NC3CCC(O)CC3)n4,CHEMBL1091614_active,MK14,Active
+Fc5ccc(c1ncoc1c4ccc3nnc(N2CCOCC2)n3c4)cc5,CHEMBL213002_active,MK14,Active
+Cc5ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(OCCN2CCNCC2)c4ccccc34)cc5,CHEMBL336681_active,MK14,Active
+Fc4ccc(c2n(=O)ccc3n(c1c(Cl)cccc1Cl)c(=O)ccc23)c(F)c4,CHEMBL216650_active,MK14,Active
+OC5CCC(n2cnc(c1ccc(F)cc1)c2c4ccnc(Oc3ccccc3)n4)CC5,CHEMBL329080_active,MK14,Active
+COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc2cccc3ccccc23,CHEMBL278924_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c5ccc4c(N)noc4c5,CHEMBL497352_active,MK14,Active
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1)cc2Nc3ncccc3c4ccncn4,CHEMBL385956_active,MK14,Active
+CNC(=O)c5ccc(C)c(Nc3nc(N1CCCC1)nc4n(c2ccccc2)ncc34)c5,CHEMBL258851_active,MK14,Active
+Cc2ccc(NC(=O)c1ccccc1)cc2c4ccc(C(=O)NCC3CC3)cc4,CHEMBL478421_active,MK14,Active
+CCCNC(=O)c4ccc(C)c(Nc2nncc3n(c1ccc(F)cc1F)ncc23)c4,CHEMBL1088442_active,MK14,Active
+CN4CCN(c3cccc(CNC(=O)c2cc(C(=O)c1ccccc1F)c[nH]2)c3)CC4,CHEMBL1171613_active,MK14,Active
+Cc5nnc(c4ccc(F)c(c2c(=O)ccn3c(c1ccc(F)cc1F)cccc23)c4)o5,CHEMBL1096192_active,MK14,Active
+Cn1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(Sc2ccncc2)cc3,CHEMBL41723_active,MK14,Active
+CSc4nc(c1ccc(F)cc1)c(c3ccnc(NC(C)CCc2ccccc2)c3)[nH]4,CHEMBL493669_active,MK14,Active
+COc3nc2[nH]cc(C(=O)C(=O)N1CCC(O)C1)c2cc3C(=O)N4CCn5c(C4)cnc5c6ccc(F)cc6F,CHEMBL244172_active,MK14,Active
+CNC(=O)c4ccc(C)c(Nc2ncnc3n(Cc1ccccc1)ncc23)c4,CHEMBL440406_active,MK14,Active
+CNC(=O)c3ccc(C)c(Nc1ncnc2n(C(C)(C)C)ncc12)c3,CHEMBL407046_active,MK14,Active
+CCN(C(=O)c1cccc(C)c1)c3ccnc(N[C@@H](C)c2ccccc2)n3,CHEMBL1092675_active,MK14,Active
+Cc5ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(OCCN2CCCCC2)c4ccccc34)cc5,CHEMBL424107_active,MK14,Active
+COc2ccc(CCCN1CCN(C)CC1)cc2c4[nH]nc5nc(Nc3ccc(F)cc3F)ncc45,CHEMBL381457_active,MK14,Active
+CC(C)(C)c4cc(NC(=O)NC2Cc1ccccc1C2)n(c3ccccc3)n4,CHEMBL420231_active,MK14,Active
+Cc4cccc(c2nc(c1ccc(S(C)(=O)=O)cc1)sc2c3ccncc3)c4,CHEMBL195942_active,MK14,Active
+Cc2ccc(NC(=O)c1cccc(C(F)(F)F)c1)cc2C(=O)Nc3cnc(N)nc3,CHEMBL411632_active,MK14,Active
+C[C@H](NC(=O)c4cn3ncnc(Nc2cc(NC(=O)c1ccncc1)ccc2C)c3c4C)c5ccccc5,CHEMBL411257_active,MK14,Active
+CC(=O)Nc5cc(c4ccc(c3cc(C(=O)Nc2ccnc(N1CCCC1)c2)ccc3C)cc4)[nH]n5,CHEMBL498188_active,MK14,Active
+NS(=O)(=O)N4CCC(c2[nH]nc(c1ccc(Cl)cc1)c2c3ccncc3)CC4,CHEMBL1089520_active,MK14,Active
+CC(C)(C)c4cc(NC(=O)Nc1ccccc1)n(c3cccc(CNC(=O)C2CC=CC[C@H]2C(O)=O)c3)n4,CHEMBL1209639_active,MK14,Active
+Cc2ccc(C(=O)Nc1nccs1)cc2c4ccc(C(=O)NCC3CC3)cc4,CHEMBL478614_active,MK14,Active
+Cn1nc(C(C)(C)C)cc1C(=O)C(=O)Nc3ccc(OCCN2CCOCC2)c4ccccc34,CHEMBL520967_active,MK14,Active
+Cc2cc(OCCN1CCOCC1)ccc2c4c(N)c(C(=O)c3ccc(F)cc3F)ccn4=O,CHEMBL562451_active,MK14,Active
+CN6CCN(c5ccc4n(c2ccnc(NC1CCCC1)n2)c(c3ccc(F)cc3)nc4n5)CC6,CHEMBL120185_active,MK14,Active
+OC5(c4nc(c1ccc(F)cc1)c(c3ccnc(NC2CCCCC2)c3)o4)CCNCC5,CHEMBL121405_active,MK14,Active
+CSc4nc(c1ccc(F)cc1)c(c3ccnc(NC(C)c2ccccc2)c3)n4C,CHEMBL324977_active,MK14,Active
+CNC(=O)c3ccc(C)c(n2ncc(OCc1ccc(F)cc1F)c(Br)c2=O)c3,CHEMBL1097021_active,MK14,Active
+CONC(=O)c3ccc(C)c(Nc2nc(NCc1cccc(C)c1)nc(NC(C)C(C)(C)C)n2)c3,CHEMBL1213107_active,MK14,Active
+Cn4c(=O)c(c1c(Cl)cccc1Cl)cc5cnc(Nc3ccc(OC2OC(CO)C(O)C(O)C2O)cc3)nc45,CHEMBL585666_active,MK14,Active
+Fc5ccc(c1ncoc1c4ccc3nnc(N2CCCC2)n3c4)cc5,CHEMBL386807_active,MK14,Active
+CC6(C(=O)N1CCOCC1)COC(c5nc(c2ccc(F)cc2)c(c4ccnc(Nc3ccccc3)n4)[nH]5)OC6,CHEMBL423071_active,MK14,Active
+NC(=O)N(c3nc(c1ccccc1F)nc4n(Cc2ccccc2)cnc34)c5c(F)cccc5F,CHEMBL17131_active,MK14,Active
+COC[C@H](C)NC(=O)c4cn3ncnc(Nc2cc(NC(=O)c1ccc(C#N)cc1)ccc2C)c3c4C,CHEMBL262095_active,MK14,Active
+CCNC(=O)c5cn4ncnc(Nc3cc(NC(=O)c2cccc(N1CCCC1=O)c2)ccc3C)c4c5C,CHEMBL262866_active,MK14,Active
+CC(C)(C)c4cc(NC(=O)Nc1ccccc1)n(c3cccc(CNC(=O)Cn2ccccc2=O)c3)n4,CHEMBL1209482_active,MK14,Active
+C[C@H]1COCCN1c4nncc5cc(c2c(C)ccc3c(N)n[nH]c23)ccc45,CHEMBL493707_active,MK14,Active
+CSc4nc(c1ccc(F)cc1)c(c3ccnc(NCC(C)c2ccccc2)c3)[nH]4,CHEMBL523880_active,MK14,Active
+Cc5nc(c4ccc(c3cc(C(=O)Nc2cccc(N1CCOCC1)c2)ccc3C)cc4)no5,CHEMBL496334_active,MK14,Active
+Cc5ccc(n4cc(C(C)(C)C)c(NC(=O)Nc2ccc(OCCN1CCOCC1)c3ccccc23)n4)cc5,CHEMBL1209014_active,MK14,Active
+CC(C)Nc3nccc(N(CCCCN)C(=O)c2ccc1OCCc1c2)n3,CHEMBL1089655_active,MK14,Active
+CNc4nccc(c2c(c1ccc(F)cc1)ncn2C3CCC(O)CC3)n4,CHEMBL319716_active,MK14,Active
+CCCCn4c(=O)[nH]c3cc(c2cc(C(=O)NC1CC1)ccc2C)ccc3c4=O,CHEMBL497976_active,MK14,Active
+Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c5ccc4cc[nH]c(=O)c4c5,CHEMBL498183_active,MK14,Active
+CC(C)(C)c4cc(NC(=O)Nc1ccccc1)n(c3cccc(CNC(=O)CNC(=O)c2ccco2)c3)n4,CHEMBL1209343_active,MK14,Active
+CONC(=O)c3ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N1CCNCC1)n2)c3,CHEMBL376506_active,MK14,Active
+Cc2ccc(NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)cc2Nc4nccc(c3cccnc3)n4,CHEMBL1213924_active,MK14,Active
+Fc4ccc(c2[nH]c(C1CCCNC1)nc2c3ccncc3)cc4,CHEMBL67874_active,MK14,Active
+CCCCn5c(=O)[nH]c4cc(c3cc(C(=O)Nc2cccc(N1CCOCC1)c2)ccc3C)ccc4c5=O,CHEMBL497977_active,MK14,Active
+Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c5ccc4c(N)noc4c5,CHEMBL526078_active,MK14,Active
+COc4ccc(/C=C/C(=O)Nc3cc(c1[nH]c(SC)nc1c2ccc(F)cc2)ccn3)c(OC)c4,CHEMBL569114_active,MK14,Active
+O[C@H]1CCC[C@@H]1N5CCC(c3[nH]nc(c2ccc(Cl)cc2)c3c4ccncn4)CC5,CHEMBL1089172_active,MK14,Active
+Nc5nc4ccc(c2[nH]c(c1c(F)cccc1F)nc2c3ccccc3)cc4n5S(=O)(=O)C6CCCC6,CHEMBL193247_active,MK14,Active
+Fc5ccc(c1ncoc1c4ccc3nnc(Cc2ccccc2)n3c4)cc5,CHEMBL377165_active,MK14,Active
+OC4(c3nc(c1ccc(F)cc1)c(c2ccncc2)[nH]3)CC4,CHEMBL22818_active,MK14,Active
+COc1ccc(C#CC(C)(C)N)cc1c3[nH]nc4nc(Nc2ccc(F)cc2F)ccc34,CHEMBL200820_active,MK14,Active
+CN4CCC(c3cc(c1ccc(F)cc1)c(c2ccncc2)[nH]3)CC4,CHEMBL160618_active,MK14,Active
+CC(C)Nc4nc3ccc(c1ccnn1c2ccccc2F)cc3s4,CHEMBL403941_active,MK14,Active
+Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c5ccc(c4csc(N)n4)cc5,CHEMBL525916_active,MK14,Active
+COc5cc4ncnc(Nc3cc(NC(=O)c2ccnc(N1CCOCC1)c2)ccc3C)c4cc5OCCN6CCOCC6,CHEMBL184271_active,MK14,Active
+Cc3ccc(NC(=O)c2cc(N1CCOCC1)cc(C(F)(F)F)c2)cc3NC(=O)c5ccc(OCc4ccccn4)cc5,CHEMBL365688_active,MK14,Active
+Cc3ccc(NC(=O)c2cc(F)cc(N1CCCC1)c2)cc3NC(=O)c5ccc(OCc4ccccn4)cc5,CHEMBL184712_active,MK14,Active
+FC(F)(F)C4CCC(C(=O)NCCCN(c2ccc(=O)n(c1ccccc1Cl)n2)c3ccccc3Cl)CC4,CHEMBL221700_active,MK14,Active
+NCC(=O)NCCCN(c2ccc(=O)n(c1ccccc1Cl)n2)c3ccccc3Cl,CHEMBL376045_active,MK14,Active
+Cc2ccc(C(=O)Nc1nncs1)cc2c4ccc(C(=O)NCC3CC3)cc4,CHEMBL478650_active,MK14,Active
+Cc1oc(C(C)(C)C)cc1C(=O)C(=O)Nc4ccc(c3ccc(CN2CCOCC2)nc3)c5ccccc45,CHEMBL484550_active,MK14,Active
+CC(C)(C)c3cc(NC(=O)Nc1ccccc1)n(c2ccncc2)n3,CHEMBL314278_active,MK14,Active
+CNc5ncc4cc(c3cc(C(=O)Nc2cccc1CCCc12)ccc3C)ccc4n5,CHEMBL427233_active,MK14,Active
+Fc6ccc(c4[nH]c3ccc2[nH]c(Cc1ccccc1)nc2c3c4c5ccncc5)cc6,CHEMBL331215_active,MK14,Active
+CC4(c3cc(NC(=O)Nc1ccccc1)n(c2ccccc2)n3)CCCCC4,CHEMBL87289_active,MK14,Active
+Cc2cc(OCc1ccc(F)cc1F)c(Br)c(=O)n2Cc3ccc(C(N)=O)cc3,CHEMBL1078859_active,MK14,Active
+COc4c(NC(=O)C(=O)c2ccc(c1ccnc(C)c1)c3ccccc23)cc(C(C)(C)C)cc4C#N,CHEMBL1209013_active,MK14,Active
+Cc1oc(C(C)(C)C)cc1C(=O)C(=O)Nc3ccc(OCCN2CCOCC2)c4ccccc34,CHEMBL483192_active,MK14,Active
+CC(C)(C)c5cc(NC(=O)Nc2ccc(OCCN1CCOCC1)c3ccccc23)n(C4CCCCC4)n5,CHEMBL423196_active,MK14,Active
+Fc6ccc(c2ncn(C1CCNCC1)c2c5ccnc(Oc4ccc3OCOc3c4)n5)cc6,CHEMBL273611_active,MK14,Active
+CSc4nc(c1ccc(F)cc1)c(c3ccnc(NCCc2cccs2)c3)[nH]4,CHEMBL519617_active,MK14,Active
+OC4CCC(Nc3cc(c1[nH]c(=O)[nH]c1c2ccc(F)cc2)ccn3)CC4,CHEMBL1172017_active,MK14,Active
+Cc5ccc(n1nc(C(C)(C)C)cc1NC(=O)/C(=N\O)c3ccc(OCCN2CCOCC2)c4ccccc34)cc5,CHEMBL255410_active,MK14,Active
+Fc4ccc(c2ncn(CC1CC1)c2c3ccncc3)cc4,CHEMBL96741_active,MK14,Active
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1)cc2C(=O)Nc3ccc(N)nc3,CHEMBL470483_active,MK14,Active
+Nc2c(C(=O)c1ccc(F)cc1F)ccn(=O)c2c4cccc3OCOc34,CHEMBL552375_active,MK14,Active
+CC(C)Nc4nccc(N(CC1CCNCC1)C(=O)c3ccc2OCCc2c3)n4,CHEMBL1093834_active,MK14,Active
+CC4(c2nnc3ccc(Sc1ccc(F)cc1F)cn23)CC4,CHEMBL593423_active,MK14,Active
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1C)cc2c5ccc4nc(NCCCN3CCOCC3)ncc4c5,CHEMBL214530_active,MK14,Active
+Cc2ccc(NC(=O)c1ccco1)cc2c4ccc(C(=O)NCC3CC3)cc4,CHEMBL477582_active,MK14,Active
+Nc4nccc(c2c(c1ccc(F)cc1)ncn2CC3CC3)n4,CHEMBL590753_active,MK14,Active
+Fc1cccc(F)c1CNC(=O)c3cc(C(=O)c2ccccc2F)c[nH]3,CHEMBL1171612_active,MK14,Active
+Cn3cnc4c(N(C(N)=O)c1c(F)cccc1F)nc(c2ccc(F)cc2F)nc34,CHEMBL18782_active,MK14,Active
+Cn4ccc5cc(C(=O)N1CCc2c(C1)cnn2c3ccccc3Cl)c(Cl)cc45,CHEMBL396522_active,MK14,Active
+CC(C)C3=NNC2C=CC(Cc1ccc(F)cc1F)=CN23,CHEMBL607557_active,MK14,Active
+Cc4nc(Nc2ncc(C(=O)Nc1c(C)cccc1Cl)s2)cc(N3CCN(CCO)CC3)n4,CHEMBL1421_active,MK14,Active
+NC(=O)c5cccc(Cn2cnc(c1ccc(F)cc1)c2c4ccnc(NC3CC3)n4)c5,CHEMBL521424_active,MK14,Active
+Cc4ccn(CC(=O)NCc3cccc(n1nc(C(C)(C)C)cc1NC(=O)Nc2ccccc2)c3)n4,CHEMBL1209564_active,MK14,Active
+Clc4ccc(c2[nH]c(c1ccccc1)nc2c3ccncc3)cc4Cl,CHEMBL69929_active,MK14,Active
+CSc4nccc(c2c(c1ccccc1)nc3nc(N)ccn23)n4,CHEMBL119849_active,MK14,Active
+CSc5nc(c1ccc(F)cc1)c(c4ccnc(NC2CCc3ccccc23)c4)[nH]5,CHEMBL494871_active,MK14,Active
+CCCNc4nccc(c3c(c1ccc(F)cc1)nc2CC[C@@H](CO)n23)n4,CHEMBL198756_active,MK14,Active
+O=C(Nc2cc(C#N)cc(N1CCOCC1)c2)C(=O)c4ccc(OCCN3CCOCC3)c5ccccc45,CHEMBL1209838_active,MK14,Active
+Nc4nccc(c2[nH]c(Cc1cccc(C#N)c1)nc2c3ccc(F)cc3)n4,CHEMBL519294_active,MK14,Active
+CN5CCC(O)(c4cn(c2ccnc(NC1CCCC1)n2)c(c3cccc(C(F)(F)F)c3)n4)CC5,CHEMBL118258_active,MK14,Active
+C[C@H](Nc4nccc(c2c(c1ccc(F)cc1)c(=O)n3CCCCn23)n4)c5ccccc5,CHEMBL93282_active,MK14,Active
+C[C@H]3CN(C(=O)c2cc1c(C(=O)C(=O)N(C)C)cn(C)c1cc2Cl)[C@H](C)CN3C4CCc5ccccc45,CHEMBL600583_active,MK14,Active
+COc2nc1[nH]cc(C(=O)C(=O)N(C)C)c1cc2C(=O)N3CCc4c(C3)cnn4c5ccccc5Cl,CHEMBL394599_active,MK14,Active
+COc2nc1[nH]cc(C(=O)C(=O)N(C)C)c1cc2C(=O)N3CCn4c(C3)cnc4c5ccc(F)cc5F,CHEMBL397975_active,MK14,Active
+CC(C)C[C@H]5CN(c4cc(c1ccncc1)c(c2cccc3ccccc23)nn4)CCN5,CHEMBL193563_active,MK14,Active
+Nc3c(C(=O)c2cccc(c1ccncc1)c2)cnn3c4ccc(F)cc4F,CHEMBL206187_active,MK14,Active
+CSc4nc(c1ccc(F)cc1)c(c3ccnc(Nc2ccccc2)c3)[nH]4,CHEMBL321494_active,MK14,Active
+CC(C)n3c(=O)n(C)c4cc(c1ocnc1c2ccc(F)cc2)ccc34,CHEMBL195016_active,MK14,Active
+O/N=c4\c(=O)n(Cc2cc(F)cc1COCOc12)c5cccc(CCc3ccccc3)c45,CHEMBL559885_active,MK14,Active
+CCC(C)Nc3cc(c2c(c1ccc(F)cc1)noc2C(C)C)ccn3,CHEMBL569551_active,MK14,Active
+CC(C)(C)c4cc(NC(=O)Nc1ccccc1)n(c3cccc(CNC(=O)C2C[C@H]2C(O)=O)c3)n4,CHEMBL1209637_active,MK14,Active
+COc4cc3ncnc(Nc2cc(NC(=O)c1cccc(N(C)C)c1)ccc2C)c3cc4OC,CHEMBL364576_active,MK14,Active
+COc5cc4ncnc(Nc3cc(NC(=O)c2ccnc(N1CCOCC1)c2)ccc3C)c4cc5OCCN6CCCC6,CHEMBL184659_active,MK14,Active
+COc5cc4ncnc(Nc3cc(NC(=O)c2ccnc(N1CCOCC1)c2)ccc3C)c4cc5OCCN(C)C,CHEMBL188114_active,MK14,Active
+CN5CCCC(COc4nccc(Nc3cc(NC(=O)c2ccnc(N1CCOCC1)c2)ccc3C)n4)C5,CHEMBL365614_active,MK14,Active
+Cc3ccc(NC(=O)c2cccc(N1CCOCC1)c2)cc3NC(=O)c5ccc(OCc4ccccc4)cc5,CHEMBL365929_active,MK14,Active
+Clc5ccc(c3n[nH]c(C2CCN(C1CCOC1)CC2)c3c4ccncn4)cc5,CHEMBL1092001_active,MK14,Active
+NC(=O)c5cccc(Cc4nc(c1ccc(F)cc1)c(c3ccnc(NC2CC2)n3)[nH]4)c5,CHEMBL519620_active,MK14,Active
+COC(=O)c1oc(C(C)(C)C)cc1NC(=O)Nc2cccc(Cl)c2Cl,CHEMBL18525_active,MK14,Active
+Cc2ccc(NC(=O)c1cccs1)cc2c4ccc(C(=O)NCC3CC3)cc4,CHEMBL477791_active,MK14,Active
+Cn3c(=O)c(c1c(Cl)cccc1Cl)cc4cnc(Nc2ccc(NCC(O)CO)cc2)nc34,CHEMBL567068_active,MK14,Active
+CCOC(=O)Nc3ccc(Oc2ccc(NC(=O)Nc1cc(C(C)(C)C)nn1C)cc2)cc3,CHEMBL41310_active,MK14,Active
+CSc4nc(c1ccc(F)cc1)c(c3ccnc(Oc2ccc(C)cc2)c3)[nH]4,CHEMBL480957_active,MK14,Active
+CC(C)(C)c4cc(NC(=O)C(=O)c2ccc(OCCN1CCOCC1)c3ccccc23)cc(C#N)c4,CHEMBL1209837_active,MK14,Active
+CC(C)c3nnc4ccc(c1cnoc1c2cc(F)ccc2F)cn34,CHEMBL386033_active,MK14,Active
+Fc4ccc(S(=O)(=O)Nc3ccc2N(c1c(Cl)cccc1Cl)C(=O)NCc2c3)cc4Cl,CHEMBL120300_active,MK14,Active
+Fc4ccc(c2[nH]c(C1CCCCC1)nc2c3ccncc3)cc4,CHEMBL69331_active,MK14,Active
+Cc5cccc(c2nc(c1ccc(S(C)(=O)=O)cc1)sc2c4ccnc(NC(=O)Cc3ccccc3)c4)c5,CHEMBL197799_active,MK14,Active
+CNC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc2ccc(C)cc2,CHEMBL18754_active,MK14,Active
+Fc5ccc(c3[nH]cc(C2=C[C@@H]1CCCN1CC2)c3c4ccncc4)cc5,CHEMBL1209288_active,MK14,Active
+CCNC(=O)c3ccc(C)c(N2Cc1nc(NC(C)C)sc1C2=O)c3,CHEMBL254169_active,MK14,Active
+Oc3c(c1ccc(F)cc1)c(c2ccncc2)nn3c4ccc(Cl)cc4,CHEMBL91730_active,MK14,Active
+Cn1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(Sc2ccc(O)cc2)cc3,CHEMBL290971_active,MK14,Active
+CSc4nc(c1ccc(F)cc1)c(c3ccnc(NCC2CCCO2)c3)[nH]4,CHEMBL480952_active,MK14,Active
+Cn5c(NC[C@@H](N)Cc1ccccc1)nc(c2ccncc2)c(c4ccc3ccccc3c4)c5=O,CHEMBL585902_active,MK14,Active
+OCCN4CCC(c2[nH]nc(c1ccc(Cl)cc1)c2c3ccncn3)CC4,CHEMBL1093007_active,MK14,Active
+CC(C)(C)c2cc(NC(=O)Nc1cccc(Cl)c1Cl)on2,CHEMBL292482_active,MK14,Active
+Cc1cccc(Cl)c1NC(=O)c3cnc(NC2CCC2)s3,CHEMBL255428_active,MK14,Active
+Cc5cccc(c2nc(c1ccc(S(C)(=O)=O)cc1)sc2c4ccnc(NC(=O)c3ccccc3)c4)c5,CHEMBL371716_active,MK14,Active
+CC(C)CC(=O)Nc3ccc(Cc2ccc(NC(=O)Nc1cc(C(C)(C)C)nn1C)cc2)cc3,CHEMBL415679_active,MK14,Active
+CC(=O)N4CCCC(C(=O)Nc3cc(c2ccnc(Nc1ccccc1)c2)ccn3)C4,CHEMBL203225_active,MK14,Active
+Clc1ccccc1n5ncc4CN(C(=O)c2cccc3[nH]ccc23)CCc45,CHEMBL388252_active,MK14,Active
+Fc4ccc(c2ncn(C1CCNCC1)c2c3ccncc3)cc4,CHEMBL279416_active,MK14,Active
+COc5ccc(CNc4nccc(c2[nH]c(c1ccccc1)nc2c3ccccc3)n4)cc5,CHEMBL68572_active,MK14,Active
+C[C@H](Nc4nccc(c2c(c1ccc(F)cc1)c(=O)n3CCCn23)n4)C5CCCCC5,CHEMBL93857_active,MK14,Active
+CC(C)Nc4cc(c2nc1cccnc1nc2c3ccc(F)cc3)ccn4,CHEMBL576242_active,MK14,Active
+CNC(=O)c3cc(Oc2ccc(NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)cc2)ccn3,CHEMBL1336_active,MK14,Active
+Cc4cc(C(=O)NCC(=O)NCc3cccc(n1nc(C(C)(C)C)cc1NC(=O)Nc2ccccc2)c3)no4,CHEMBL1209342_active,MK14,Active
+Cc1cccc(Cl)c1NC(=O)c3cnc(NC2CC2)s3,CHEMBL258403_active,MK14,Active
+Nc3c(C(=O)c2cccc(c1cccn(=O)c1)c2)cnn3c4ccc(F)cc4F,CHEMBL380755_active,MK14,Active
+Nc3c(C(=O)c2cccc(c1cccnc1)c2)cnn3c4ccc(F)cc4F,CHEMBL203926_active,MK14,Active
+CC(Nc4cc(c2[nH]c(SCc1ccc(S(C)=O)cc1)nc2c3ccc(F)cc3)ccn4)c5ccccc5,CHEMBL109732_active,MK14,Active
+Cc4nnc(c3ccc(C)c(c2ccc(C(=O)NCc1ccc(NS(C)(=O)=O)cc1)cc2)c3)o4,CHEMBL271272_active,MK14,Active
+Cc2ccc(c1nnc(C)o1)cc2c4ccc(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)cc4,CHEMBL408476_active,MK14,Active
+Nc1cc(F)ccc1Nc4ccc3C(=O)c2ccccc2COc3c4,CHEMBL218961_active,MK14,Active
+CN5CCC(Oc4nccc(Nc3cc(NC(=O)c2ccnc(N1CCOCC1)c2)ccc3C)n4)CC5,CHEMBL185315_active,MK14,Active
+CCCN5CCC(Oc4nccc(Nc3cc(NC(=O)c2cccc(N1CCOCC1)c2)ccc3C)n4)CC5,CHEMBL361431_active,MK14,Active
+COC4CCC(C(=O)Nc3cc(c2ccnc(Nc1ccc(F)cc1)c2)ccn3)CC4,CHEMBL202676_active,MK14,Active
+Clc1ccccc1n5ncc4CN(C(=O)c3ccc2cc[nH]c2c3)CCc45,CHEMBL242908_active,MK14,Active
+Cn4cc(C(=O)N1CCc2c(C1)cnn2c3ccccc3Cl)c5ccccc45,CHEMBL242697_active,MK14,Active
+CCCC(=O)Nc3ccc(C)c(c2ccc(C(=O)NCC1CC1)cc2)c3,CHEMBL476533_active,MK14,Active
+Cn1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(Cc2ccncc2)cc3,CHEMBL288812_active,MK14,Active
+Cc2cc(C(=O)NCCN1CCOCC1)ccc2c4c(N)c(C(=O)c3ccc(F)cc3F)ccn4=O,CHEMBL559462_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c3ccc(C(=O)NCCCO)cc3,CHEMBL477348_active,MK14,Active
+Cn1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(CSc2ccncc2)cc3,CHEMBL40138_active,MK14,Active
+CC(C)(C)c2cc(NC(=O)Nc1cccc(Cl)c1Cl)[nH]n2,CHEMBL62459_active,MK14,Active
+CONC(=O)c3ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N1CCCN(C)CC1)n2)c3,CHEMBL225088_active,MK14,Active
+CN5CCC(n2cnc(c1ccc(F)cc1)c2c4ccnc(NCc3ccccc3)n4)CC5,CHEMBL95365_active,MK14,Active
+CCN(C(=O)c2ccc1CCCc1c2)c4ccnc(N[C@@H](C)c3ccccc3)n4,CHEMBL1091260_active,MK14,Active
+CSc4nc(c1ccc(F)cc1)c(c3ccnc(NCc2cccs2)c3)[nH]4,CHEMBL452471_active,MK14,Active
+Fc4ccc(c2ncn(CCCNC(=O)c1ccccc1)c2c3ccncc3)cc4,CHEMBL199247_active,MK14,Active
+COCCNc5nccc(c3[nH]c(C2OCC(C)(C(=O)NCC1CC1)CO2)nc3c4ccc(F)cc4)n5,CHEMBL67911_active,MK14,Active
+CC(C)(C)c3cc(NC(=O)NCc1ccccc1)n(c2ccccc2)n3,CHEMBL84928_active,MK14,Active
+CNc4ncnc(c1cccnc1Oc3cc(NC(=O)c2cccc(OC(F)(F)C(F)F)c2)ccc3C)n4,CHEMBL246356_active,MK14,Active
+CSc5nc(c1ccc(F)cc1)c(c4ccnc(NC2CCCc3ccccc23)c4)[nH]5,CHEMBL494879_active,MK14,Active
+Clc5ccc(c3n[nH]c(C2CCN(Cc1ccncc1)CC2)c3c4ccncn4)cc5,CHEMBL1093301_active,MK14,Active
+Fc4ccc(c3c(c2ccnc(Oc1ccccc1)n2)n(CC=O)oc3=O)cc4,CHEMBL196369_active,MK14,Active
+C[C@@H]3CN(c1n[nH]c2c(Cl)cccc12)[C@@H](C)CN3C(=O)c5cc4c(C(=O)C(=O)N(C)C)cn(C)c4cc5Cl,CHEMBL605790_active,MK14,Active
+Fc4ccc(c2n[nH]c(C1CCCNC1)c2c3ccncc3)cc4,CHEMBL1091552_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c4ccc3nc(N)[nH]c(=O)c3c4,CHEMBL496313_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c5ccc4[nH]c(=O)ccc4c5,CHEMBL495917_active,MK14,Active
+CC(C)[C@H](C)Nc3cc(c1[nH]c(=O)[nH]c1c2ccc(F)cc2)ccn3,CHEMBL1173078_active,MK14,Active
+CCn3c(=O)n(CC)c4cc(c1[nH]cnc1c2cccc(C)c2)ccc34,CHEMBL170631_active,MK14,Active
+Fc4ccc(c2cc(c1ccc(C#N)cc1)[nH]c2c3ccncc3)cc4,CHEMBL158989_active,MK14,Active
+CCOc3cccc4c(c1ccncc1)c(c2ccc(F)cc2)nn34,CHEMBL520564_active,MK14,Active
+Cn4cc(\C=c2/oc1cccc(O)c1c2=O)c5c(c3ccc(C(=O)NCCO)cc3)ccnc45,CHEMBL1092754_active,MK14,Active
+COc5cc4ncnc(Nc3cc(NC(=O)c2ccnc(N1CCOCC1)c2)ccc3C)c4cc5OCCN6CCCCC6,CHEMBL188167_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(N1CCOCC1)c2)cc3Nc5ccnc(NCCCN4CCCC4)n5,CHEMBL426969_active,MK14,Active
+CCOc3ccc(C(=O)Nc2cc(NC(=O)c1cccc(N(C)C)c1)ccc2C)cc3OCC,CHEMBL187378_active,MK14,Active
+CN(C)c4cccc(C(=O)Nc3ccc(C)c(NC(=O)c2ccc(OCc1ccccn1)cc2)c3)c4,CHEMBL366255_active,MK14,Active
+Cc5cccc(n1nc(C(C)(C)C)cc1NC(=O)Nc4cccc(Nc2ncnc3ccc(N(=O)=O)cc23)c4)c5,CHEMBL526560_active,MK14,Active
+CNc6ncc5cc(c3c(C)ccc4c(Nc2ccc1c(NC(=O)C1(C)C)c2)nccc34)ccc5n6,CHEMBL576985_active,MK14,Active
+CC(C)(C)c4cc(NC(=O)Nc1ccccc1)n(c3cccc(CNC(=O)CNC(=O)c2cccnc2)c3)n4,CHEMBL1209276_active,MK14,Active
+Fc4ccc(c2c(c1ccncc1)[nH]c3nccnc23)cc4,CHEMBL143307_active,MK14,Active
+Cc1ccc(C(N)=O)cc1Nc5nc(NC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)nc(N[C@H]4CCNC4)n5,CHEMBL224956_active,MK14,Active
+CCNC(=O)c4ccc(C)c(N3CC2N=C(NC1CCCC1)SC2C3=O)c4,CHEMBL254365_active,MK14,Active
+CCCNc5nccc(c4c(c1ccc(F)cc1)nc3CC[C@@H](Cc2ccc(OC)cc2)n34)n5,CHEMBL1094013_active,MK14,Active
+CCCNc5nccc(c4c(c1ccc(F)cc1)nc3CC[C@@H](COCc2ccc(OC)cc2)n34)n5,CHEMBL383348_active,MK14,Active
+C[C@H](Nc4nccc(N(CC1CCNCC1)C(=O)c3ccc2OCCc2c3)n4)c5ccccc5,CHEMBL1090230_active,MK14,Active
+C[C@H](Nc4nccc(c2c(c1ccc(F)cc1)ncn2Cc3cccc(C(N)=O)c3)n4)c5ccccc5,CHEMBL481354_active,MK14,Active
+N[C@H](CNc3cc(c1ccncn1)c(c2cccc(C(F)(F)F)c2)nn3)Cc4ccccc4,CHEMBL197267_active,MK14,Active
+Nc4nccc(c2[nH]c(c1ccccc1)nc2c3ccccc3)n4,CHEMBL302728_active,MK14,Active
+CC(C)(C)c4cc(NC(=O)Nc1ccccc1)n(c3cccc(CNC(=O)C2CCCC[C@H]2C(O)=O)c3)n4,CHEMBL1209638_active,MK14,Active
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1C)cc2c5ccc4nc(Nc3ccccc3)ncc4c5,CHEMBL215863_active,MK14,Active
+Cc2ccc(C(=O)NCCCC1CCCCC1)cc2C(=O)Nc3ccc(N)nc3,CHEMBL520718_active,MK14,Active
+COc2ccc(CNC1CCCC1)cc2c4[nH]nc5nc(Nc3ccc(F)cc3F)ccc45,CHEMBL425393_active,MK14,Active
+CC(C)(C)c2cc(NC(=O)Nc1cccc(Cl)c1Cl)no2,CHEMBL302379_active,MK14,Active
+CCOc5ccc4c(c2c1CCCn1nc2c3cccc(C)n3)ccnc4c5,CHEMBL120587_active,MK14,Active
+Cc5cccc(n1nc(C(C)(C)C)cc1C(=N\O)\C(=O)Nc3ccc(OCCN2CCOCC2)c4ccccc34)c5,CHEMBL450809_active,MK14,Active
+CC5(C(=O)N1CCOCC1)COC(c4nc(c2ccc(F)cc2)c(c3ccncc3)[nH]4)OC5,CHEMBL308003_active,MK14,Active
+Nc3c(C(=O)c2cccc(C#CCN1CCCCC1)c2)cnn3c4ccc(F)cc4,CHEMBL382175_active,MK14,Active
+Fc6ccc(c2ncn(C1CCNCC1)c2c5ccnc(Oc4ccc(c3ccccc3)cc4)n5)cc6,CHEMBL14187_active,MK14,Active
+COC(=O)c4cn3ncnc(c1c(O)[nH]c2cc(F)ccc12)c3c4C,CHEMBL400486_active,MK14,Active
+CSc4nc(c1ccc(F)cc1)c(c3ccnc(NCc2ccco2)c3)[nH]4,CHEMBL481882_active,MK14,Active
+CC(C)c2onc(c1ccc(F)cc1)c2c4ccnc(NC3CCOCC3)c4,CHEMBL569552_active,MK14,Active
+COc2nc1[nH]cc(C(=O)C(=O)N(C)C)c1cc2C(=O)N4CCC(Cc3ccc(F)cc3)CC4,CHEMBL597429_active,MK14,Active
+Cc1cccc(Cl)c1NC(=O)c3cnc(Nc2ccccc2)s3,CHEMBL186177_active,MK14,Active
+CN4CCN(c3ccc(Nc2ncc(NC(=O)c1cc(NC(C)=O)ccc1C)cn2)cc3)CC4,CHEMBL271201_active,MK14,Active
+CC(C)(C)c5cc(NC(=O)Nc2ccc(OCCN1CCOCC1)c3ccccc23)n(Cc4ccccc4)n5,CHEMBL141294_active,MK14,Active
+CN(CC(C)(C)C)c4nc(N[C@H]1CCNC1)nc(Nc3cc(C(=O)NCc2ccccc2)ccc3C)n4,CHEMBL415169_active,MK14,Active
+CCN(C(=O)c2ccc1ccccc1c2)c4ccnc(N[C@@H](C)c3ccccc3)n4,CHEMBL1092974_active,MK14,Active
+Fc4cc(N1CCOCC1)cc(C(=O)Nc3ccc(Cl)c(COc2cccnc2)c3)c4,CHEMBL194436_active,MK14,Active
+CNC(=O)c4ccc(C)c(Nc2ncnc3n(c1ccccn1)ncc23)c4,CHEMBL258653_active,MK14,Active
+CC(C)(C)c4cc(NC(=O)Nc1ccccc1)n(c3cccc(CNC(=O)CN2CCCC2=O)c3)n4,CHEMBL1209407_active,MK14,Active
+Fc1cccc(F)c1C(=O)N2CCc3c(C2)cnn3c4ccccc4Cl,CHEMBL242482_active,MK14,Active
+CN1C[C@@H]2C[C@H]1CN2c7ccc(c5ccnc6c(c3cccc(O)c3)c(c4ccncc4)nn56)cc7,CHEMBL1087650_active,MK14,Active
+Fc4ccc(c2ncn(CCCNCc1ccccc1)c2c3ccncc3)cc4,CHEMBL129748_active,MK14,Active
+Fc4ccc(c2ncn(CCCOc1ccccc1)c2c3ccncc3)cc4,CHEMBL339699_active,MK14,Active
+CCn4c(=O)n(CC)c5cc(c2[nH]c(c1cccnc1)nc2c3cccc(C)c3)ccc45,CHEMBL172286_active,MK14,Active
+Cc5cccc(c2nc(C1CCNCC1)[nH]c2c4ccc3n(C)c(=O)n(C)c3c4)c5,CHEMBL172232_active,MK14,Active
+CSc4nc(c1ccc(F)cc1)c(c3ccnc(NCc2ccccn2)c3)[nH]4,CHEMBL481883_active,MK14,Active
+Fc4ccc(Sc3ccc2c(c1c(Cl)cccc1Cl)c(=O)cnn2n3)c(F)c4,CHEMBL1080052_active,MK14,Active
+Cc2ccc(NC(=O)CC1CC1)cc2c4ccc(C(=O)NCC3CC3)cc4,CHEMBL516908_active,MK14,Active
+COc4c(NC(=O)C(=O)c2ccc(OCCN1CCOCC1)c3ccccc23)cc(C(C)(C)C)cc4C(=O)NC5CC5,CHEMBL1208830_active,MK14,Active
+CCN(C(=O)c2ccc1occc1c2)c4ccnc(N[C@@H](C)c3ccccc3)n4,CHEMBL1093219_active,MK14,Active
+CCN4CCN(Cc3ccc(NC(=O)Nc2ccc(Oc1cc(NC)ncn1)cc2)cc3C(F)(F)F)CC4,CHEMBL574738_active,MK14,Active
+OC4(c3nc(c1ccc(F)cc1)c(c2ccncc2)[nH]3)CCCCCC4,CHEMBL277409_active,MK14,Active
+Fc5ccc(c4c(c2ccnc(NC1CC1)n2)n3CCCn3c4=O)cc5,CHEMBL94178_active,MK14,Active
+Cc4cccc(c1[nH]ncc1c2ccnc3ccccc23)n4,CHEMBL129677_active,MK14,Active
+COc5cc(Nc4ncnc(n2c(Nc1c(C)cccc1C)nc3ccccc23)n4)cc(OC)c5OC,CHEMBL270692_active,MK14,Active
+COc4c(NC(=O)C(=O)c2ccc(c1cccnc1)c3ccccc23)cc(C(C)(C)C)cc4C#N,CHEMBL1208955_active,MK14,Active
+C[C@H](Nc4nccc(c2[nH]c(Cc1cccc(C(N)=O)c1)nc2c3ccc(F)cc3)n4)c5ccccc5,CHEMBL481761_active,MK14,Active
+COc3c(NC(=O)Nc1cccc2ccccc12)cc(C(C)(C)C)cc3NS(C)(=O)=O,CHEMBL245230_active,MK14,Active
+CC(=O)Nc4cccc(NC(=O)c3ccc(C)c(c2ccc(C(=O)Nc1cccc(C#N)c1)cc2)c3)c4,CHEMBL476752_active,MK14,Active
+OC4(c3nc(c1ccc(F)cc1)c(c2ccncc2)[nH]3)CCCC4,CHEMBL23828_active,MK14,Active
+Fc4ccc(c2ncn(C1CC1)c2c3ccncc3)cc4,CHEMBL126023_active,MK14,Active
+CSc1ccccc1n3cnc(c2ccc(F)cc2)c3c4ccncc4,CHEMBL338820_active,MK14,Active
+Fc4ccc(c2ncn(CCCSc1ccccc1)c2c3ccncc3)cc4,CHEMBL129240_active,MK14,Active
+CN5CCC(N(C)c4nccc(Nc3cc(NC(=O)c2ccnc(N1CCOCC1)c2)ccc3C)n4)CC5,CHEMBL366080_active,MK14,Active
+CC(C)Nc4cc(c2nc1ccccc1nc2c3ccc(F)cc3)ccn4,CHEMBL565564_active,MK14,Active
+CCOCn2oc(=O)c(c1ccc(F)cc1)c2c4ccnc(N[C@@H](C)c3ccccc3)n4,CHEMBL436102_active,MK14,Active
+CC(CN(C)c3nc(N[C@H]1CCNC1)nc(Nc2cc(C(N)=O)ccc2C)n3)c4ccccc4,CHEMBL441557_active,MK14,Active
+CC(C)C3=NNC2C=CC(CCc1ccc(F)cc1F)=CN23,CHEMBL610487_active,MK14,Active
+Fc4ccc(c2c(c1ccncc1)oc3cccnc23)cc4,CHEMBL142523_active,MK14,Active
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1)cc2C(=O)Nc3cnc(N)nc3,CHEMBL272902_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c4ccc3[nH]ncc3c4,CHEMBL495902_active,MK14,Active
+Cc4ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(OCCN2CCOCC2)cc3)cc4,CHEMBL101035_active,MK14,Active
+CN4CCC(O)(c3nc(c1ccc(F)cc1)c(c2ccncc2)[nH]3)CC4,CHEMBL281145_active,MK14,Active
+Fc4ccc(c2[nH]c(c1c(F)c(F)nc(F)c1F)nc2c3ccncc3)cc4,CHEMBL63442_active,MK14,Active
+CCn4c(=O)n(CC)c5cc(c2c(c1ccc(F)cc1)ncn2C3CCNCC3)ccc45,CHEMBL355790_active,MK14,Active
+COc4c(NC(=O)Cc2ccc(OCCN1CCOCC1)c3ccccc23)cc(C(C)(C)C)cc4NS(C)(=O)=O,CHEMBL1208889_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(N1CCOCC1)c2)cc3Nc5ccnc(NCCCN4CCOCC4)n5,CHEMBL359797_active,MK14,Active
+Cc3ccc(NC(=O)c2cccc(N1CCOCC1)c2)cc3NC(=O)c5ccc(OCc4cccnc4)cc5,CHEMBL182396_active,MK14,Active
+Cc2ccc(C(=O)NCC1CC1)cc2c4ccc(C(=O)NCC3CC3)cc4,CHEMBL476978_active,MK14,Active
+CN(C)C(=O)C(=O)c4ccc3[nH]c(C)c(C(=O)N2CCC(Cc1ccc(F)cc1)CC2)c3c4,CHEMBL603682_active,MK14,Active
+CCN(C(=O)c2cccc1CCOc12)c4ccnc(N[C@@H](C)c3ccccc3)n4,CHEMBL1091259_active,MK14,Active
+COc3ccc(N(C(=O)Nc1ccccc1Cl)c2ccnc(N[C@@H](C)C(C)(C)O)n2)cc3,CHEMBL379760_active,MK14,Active
+CNc5ncc4cc(c3cc(C(=O)Nc2ccc(OC1CCN(C)CC1)cc2)ccc3C)ccc4n5,CHEMBL427226_active,MK14,Active
+COc2ccc(CNC1CCOCC1)cc2c4[nH]nc5nc(Nc3ccc(F)cc3F)ccc45,CHEMBL200017_active,MK14,Active
+Fc5ccc(c4c(c2ccnc(NCC1CC1)n2)n3CCCn3c4=O)cc5,CHEMBL90424_active,MK14,Active
+Cc5ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc4cccc(Nc2ccnc3ccc(N(=O)=O)cc23)c4)cc5,CHEMBL568874_active,MK14,Active
+O=C(NCCN1CCCCC1)c5ccc(c4cc(c2ccncc2)c(c3ccccc3)[nH]4)cc5,CHEMBL90169_active,MK14,Active
+CSc4nc(c1ccc(F)cc1)c(c3ccnc(NCc2cccnc2)c3)[nH]4,CHEMBL482112_active,MK14,Active
+Cc4nc(c3ccc(c2cc(C(=O)NC1CC1)ccc2C)cc3)no4,CHEMBL496130_active,MK14,Active

Actives/actives_table_ADA.csv

@@ -0,0 +1,94 @@
+SMILES,Molecule Name,Target Name,Type
+CCC3=NC[C@@H](O)c2ncn([C@H]1C[C@@H](O)[C@@H](CO)O1)c2N3,CHEMBL35316_active,ADA,Active
+OCC3OC(n2cnc1[C@H](O)CN=CNc12)CC3O,CHEMBL360191_active,ADA,Active
+OC[C@H]3O[C@@H](n2cnc1[C@H](O)CCC=Nc12)CC3O,CHEMBL97627_active,ADA,Active
+OC[C@@H]3OC(n2cnc1[C@H](O)CCC=Nc12)[C@@H](O)[C@H]3O,CHEMBL604966_active,ADA,Active
+OC[C@H]3O[C@@H](n2cnc1[C@H](O)CN=CNc12)[C@H](O)[C@@H]3O,CHEMBL284483_active,ADA,Active
+CCCCCCCCCCn2cc1c(N)ncnc1n2,CHEMBL363042_active,ADA,Active
+CCCCCCCCCCCn2cc1c(N)ncnc1n2,CHEMBL190495_active,ADA,Active
+C[C@H](O)[C@@H](CCCc1ccccc1C)n2cnc3c(N)ncnc23,CHEMBL42063_active,ADA,Active
+C[C@H](O)[C@@H](CCCCc1ccccc1)n2cnc3c(N)ncnc23,CHEMBL295003_active,ADA,Active
+C[C@H](O)[C@@H](CCCc1ccccc1)n2cnc3c(N)ncnc23,CHEMBL295417_active,ADA,Active
+C[C@H](O)[C@@H](CCCCCc1ccccc1)n2cnc3c(N)ncnc23,CHEMBL43742_active,ADA,Active
+CCCCCCC(O)Cn2cc1c(N)ncnc1n2,CHEMBL191267_active,ADA,Active
+C[C@H](O)[C@@H](CCc1cccc(C)c1)n2cnc3c(N)ncnc23,CHEMBL418074_active,ADA,Active
+CCCCCC[C@H](C(C)O)n1cnc2c(N)ncnc12,CHEMBL280784_active,ADA,Active
+CCC/C=C\C[C@H]([C@H](C)O)n1cnc2c(N)ncnc12,CHEMBL81390_active,ADA,Active
+CCCCCC[C@H]([C@H](C)O)N2(=O)C=Nc1c(N)ncnc12,CHEMBL127469_active,ADA,Active
+CCCCCC[C@H]([C@@H](O)CF)n1cnc2c(N)nccc12,CHEMBL322906_active,ADA,Active
+Cn3cc(CC[C@H](CO)n1cnc(C(N)=O)c1)c4cc(OCCCc2ccc(Cl)cc2)ccc34,CHEMBL340297_active,ADA,Active
+CCCCCCC(C(C)O)n1cnc2c(N)nccc12,CHEMBL18496_active,ADA,Active
+CCCCCC[C@H]([C@H](C)O)n1c(O)nc2c(N)ncnc12,CHEMBL123910_active,ADA,Active
+NC(=O)c4cn([C@@H](CO)CCn2ccc3ccc(NC(=O)NCc1ccccc1)cc23)cn4,CHEMBL125386_active,ADA,Active
+Cn4c(CCC(=O)Nc3ccc2ccn(CC[C@H](CO)n1cnc(C(N)=O)c1)c2c3)nc5ccccc45,CHEMBL93280_active,ADA,Active
+CCCCCCCCCn2cc1c(N)ncnc1n2,CHEMBL189168_active,ADA,Active
+C[C@H](O)[C@@H](CCc2cccc3nc(c1ccc(Cl)cc1)oc23)n4cnc(C(N)=O)c4,CHEMBL359803_active,ADA,Active
+C[C@H](O)[C@@H](CCc2cccc3oc(c1ccc(Cl)cc1)nc23)n4cnc(C(N)=O)c4,CHEMBL436332_active,ADA,Active
+C[C@H](O)[C@@H](CCOc2ccc1ccccc1c2)n3cnc(C(N)=O)c3,CHEMBL92404_active,ADA,Active
+CCCCCCC(C(C)O)n1cnc2c(N)ccnc12,CHEMBL18838_active,ADA,Active
+C[C@H](O)[C@@H](CCc1cccc2ccccc12)n3cnc(C(N)=O)c3,CHEMBL93560_active,ADA,Active
+NC(=O)c4cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCCCc1ccccc1)cc23)cn4,CHEMBL121939_active,ADA,Active
+NC(=O)c4cn([C@@H](CO)CCn2ccc3ccc(OCCCCc1ccccc1)cc23)cn4,CHEMBL123620_active,ADA,Active
+C[C@H](O)[C@@H](CCc1cccc(Cl)c1Cl)n2cnc(C(N)=O)c2,CHEMBL328139_active,ADA,Active
+CCCCCCOc3ccc2n(C)cc(CC[C@H](CO)n1cnc(C(N)=O)c1)c2c3,CHEMBL125038_active,ADA,Active
+NC(=O)c4cn([C@@H](CO)CCn2ccc3ccc(OCCCc1ccc(Cl)cc1)cc23)cn4,CHEMBL340557_active,ADA,Active
+CCCCCC[C@H]([C@H](C)O)N2(=O)C(=O)Nc1c(N)ncnc12,CHEMBL332871_active,ADA,Active
+CC3=NC[C@@H](O)c2ncn([C@H]1C[C@@H](O)[C@@H](CO)O1)c2N3,CHEMBL33910_active,ADA,Active
+NC(=O)c4cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCc1cccnc1)cc23)cn4,CHEMBL340086_active,ADA,Active
+NC(=O)c4cn([C@@H](CO)CCn2ccc3ccc(OCCCc1ccccc1)cc23)cn4,CHEMBL332298_active,ADA,Active
+CCCCCC(=O)Nc3ccc2ccn(CC[C@H](CO)n1cnc(C(N)=O)c1)c2c3,CHEMBL334197_active,ADA,Active
+Cn3cc(CC[C@H](CO)n1cnc(C(N)=O)c1)c4cc(OCCCc2ccccc2)ccc34,CHEMBL334172_active,ADA,Active
+NC(=O)c4cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCc1ccccc1)cc23)cn4,CHEMBL338076_active,ADA,Active
+Cc4ccc(CCCC(=O)Nc3ccc2ccn(CC[C@H](CO)n1cnc(C(N)=O)c1)c2c3)cc4,CHEMBL124728_active,ADA,Active
+CCCCCCC(C(C)O)n1cnc(C(N)=O)c1,CHEMBL17825_active,ADA,Active
+Cc4ccc(CCC(=O)Nc3ccc2ccn(CC[C@H](CO)n1cnc(C(N)=O)c1)c2c3)cc4,CHEMBL121714_active,ADA,Active
+COC(=O)c1cc(C)ccc1CCCn3cnc2C(O)CN=CNc23,CHEMBL35777_active,ADA,Active
+CCCCCC[C@H](CO)n1cnc2c(N)ncnc12,CHEMBL335918_active,ADA,Active
+CCCCCCC(C(C)O)n1cnc(C(S)=N)c1,CHEMBL18433_active,ADA,Active
+CNOC(=O)c3ccc(C)c(CCCn2cnc1C(O)CN=CNc12)c3,CHEMBL36986_active,ADA,Active
+CCC/C=C/C[C@H]([C@H](C)O)n1cnc2c(N)ncnc12,CHEMBL81378_active,ADA,Active
+CCCCCCC(C(C)O)n2cc1c(N)ncnc1n2,CHEMBL190280_active,ADA,Active
+CCCCCCOc3ccc2ccn(CC[C@H](CO)n1cnc(C(N)=O)c1)c2c3,CHEMBL333809_active,ADA,Active
+CCCCCC[C@H]([C@@H](O)CO)n1cnc2c(N)ncnc12,CHEMBL132135_active,ADA,Active
+COc4ccc(CCC(=O)Nc3ccc2ccn(CC[C@H](CO)n1cnc(C(N)=O)c1)c2c3)cc4,CHEMBL125208_active,ADA,Active
+COC(=O)c1ccc(C)cc1CCCn3cnc2C(O)CN=CNc23,CHEMBL290111_active,ADA,Active
+CCCCCCC(C(C)O)N1N=CC2C1N=CN=C2N,CHEMBL193289_active,ADA,Active
+CCCCCC[C@@H](C(C)O)n1cnc2c(N)ncnc12,CHEMBL286164_active,ADA,Active
+COC(=O)c3ccc(C)c(CCCn2cnc1C(O)CN=CNc12)c3,CHEMBL37183_active,ADA,Active
+NC(=O)c4cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCCCCc1ccccc1)cc23)cn4,CHEMBL420174_active,ADA,Active
+C[C@@H](O)[C@H](COCCc1ccccc1)n2cnc3c(N)ncnc23,CHEMBL606664_active,ADA,Active
+CCCCCCC(C(C)O)n1cnc2cnccc12,CHEMBL329644_active,ADA,Active
+CCCCOC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12,CHEMBL606665_active,ADA,Active
+CCCCCCC(C(C)O)n1cnc(C(N)=O)c1Cl,CHEMBL18078_active,ADA,Active
+COC(=O)c3ccc(OC)c(CCCn2cnc1C(O)CN=CNc12)c3,CHEMBL290770_active,ADA,Active
+CCc3cccc(C[C@H]([C@H](C)O)n1cnc2c(N)ncnc12)c3,CHEMBL43226_active,ADA,Active
+COC(=O)c3cccc(CCCn2cnc1C(O)CN=CNc12)c3,CHEMBL290381_active,ADA,Active
+COC(=O)c1ccccc1CCCn3cnc2C(O)CN=CNc23,CHEMBL290030_active,ADA,Active
+COC(=O)c2ccc1ccccc1c2CCCn4cnc3C(O)CN=CNc34,CHEMBL37181_active,ADA,Active
+Nc2ccnc3n(C1CC(O)C(CO)O1)cnc23,CHEMBL128787_active,ADA,Active
+CCCCOc3ccc2ccn(CC[C@H](CO)n1cnc(C(N)=O)c1)c2c3,CHEMBL125275_active,ADA,Active
+CNc2ccnc3n(C1CC(O)C(CO)O1)cnc23,CHEMBL405920_active,ADA,Active
+OCC3OC(n1cnc2c(NO)ccnc12)CC3O,CHEMBL306270_active,ADA,Active
+CCCCCCC(C(C)O)n1cncn1,CHEMBL65628_active,ADA,Active
+CCCc1ccccc1C[C@H]([C@H](C)O)n2cnc3c(N)ncnc23,CHEMBL606666_active,ADA,Active
+C[C@H](O)[C@@H](Cc1ccc(C)cc1)n2cnc3c(N)ncnc23,CHEMBL43261_active,ADA,Active
+COC(=O)c1c(F)cccc1CCCn3cnc2C(O)CN=CNc23,CHEMBL35724_active,ADA,Active
+CCCCCCCn2cnc1C(O)CN=CNc12,CHEMBL38218_active,ADA,Active
+CCCCCCC(C(C)O)n1cnc(C(=O)NC)c1,CHEMBL17889_active,ADA,Active
+Nc2ccnc3n(C1O[C@H](CO)[C@@H](O)[C@H]1O)cnc23,CHEMBL17351_active,ADA,Active
+CCCCCCCCn2cnc1C(O)CN=CNc12,CHEMBL290949_active,ADA,Active
+CCCCCCn2cnc1C(O)CN=CNc12,CHEMBL37246_active,ADA,Active
+CCCCCC[C@H]([C@@H](O)CO)n1cnc2c(N)nccc12,CHEMBL104714_active,ADA,Active
+CCOC(=O)c4cc(CCn2cnc1C(O)CN=CNc12)c3CCCCc3c4Br,CHEMBL157669_active,ADA,Active
+CCCCCCCCn2cc1c(N)ncnc1n2,CHEMBL364717_active,ADA,Active
+CCCCCCC(C(C)O)n1cnc2cccnc12,CHEMBL96719_active,ADA,Active
+NC(=O)c3cn(C(CO)CCc1cccc2ccccc12)cn3,CHEMBL327830_active,ADA,Active
+CCCCCCC(C(C)O)n1cnnn1,CHEMBL292750_active,ADA,Active
+NC(=N)Nc4nc(c3ccc(CNc2nc1ccccc1[nH]2)s3)cs4,CHEMBL93647_active,ADA,Active
+CCCCCCC(C(C)O)n1ccnc1,CHEMBL64503_active,ADA,Active
+OC1CN=CNc2c1ncn2CCc5cc(C(=O)OCc3ccccc3)cc4CCCCc45,CHEMBL157723_active,ADA,Active
+CCCCCCCn2cc1c(N)ncnc1n2,CHEMBL426443_active,ADA,Active
+CCCCCC[C@H]([C@@H]1CO1)n2cnc3c(N)ncnc23,CHEMBL132985_active,ADA,Active
+CCCCCCC(C(C)O)n1cnc(C(=O)NCCO)c1,CHEMBL18188_active,ADA,Active
+COC(=O)CCCCCCCn2cnc1C(O)CN=CNc12,CHEMBL38306_active,ADA,Active
+CCOC(=O)CCCCCCn2cnc1C(O)CN=CNc12,CHEMBL37053_active,ADA,Active

Actives/actives_table_AKT1.csv

@@ -0,0 +1,294 @@
+SMILES,Molecule Name,Target Name,Type
+NC[C@H](Cc1cccc(F)c1)NC(=O)c4cc(Br)c(c2ccnc3[nH]ccc23)s4,CHEMBL523586_active,AKT1,Active
+Cc4n[nH]c5ccc(c3cncc(OC[C@@H](N)Cc1c[nH]c2ccccc12)c3)cc45,CHEMBL379300_active,AKT1,Active
+N[C@H](COc4cncc(c3ccc2NC(=O)C(c1ccco1)c2c3)c4)Cc5c[nH]c6ccccc56,CHEMBL573326_active,AKT1,Active
+CC(C)(Cc1ccco1)C5C(=O)Nc6ccc(c4cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c4)cc56,CHEMBL210954_active,AKT1,Active
+CCn3c(c1nonc1N)nc4c(C#CC(C)(C)O)nc(O[C@@H](CCN)c2ccccc2)cc34,CHEMBL1099297_active,AKT1,Active
+CCn3c(c1nonc1N)nc4c(C#CC(C)(C)O)nc(OC[C@H](N)Cc2ccccc2)cc34,CHEMBL1098938_active,AKT1,Active
+Cc4n[nH]c5cnc(c3cncc(OC[C@@H](N)Cc1c[nH]c2ccccc12)c3)cc45,CHEMBL376569_active,AKT1,Active
+CCc3c[nH]c4ncnc(N2CC[C@](N)(CNC(=O)c1ccc(F)cc1F)C2)c34,CHEMBL1171647_active,AKT1,Active
+NC4(COCc1ccc(Cl)cc1)CCN(c2ncnc3[nH]ccc23)CC4,CHEMBL597793_active,AKT1,Active
+N[C@H](COc4cncc(c3ccc2[nH]c(=O)\c(=C/c1ccc[nH]1)c2c3)c4)Cc5ccccc5,CHEMBL388311_active,AKT1,Active
+Cc3n[nH]c4cnc(c2cncc(OC[C@@H](N)Cc1cccc(C(F)(F)F)c1)c2)cc34,CHEMBL226898_active,AKT1,Active
+NC4(Cc1ccc(Cl)cc1)CCN(c2ncnc3[nH]ccc23)CC4,CHEMBL263664_active,AKT1,Active
+NC[C@H](CC1CCCCC1)NC(=O)c4cc(Br)c(c2ccnc3[nH]ccc23)s4,CHEMBL470598_active,AKT1,Active
+CCc3ncc(OC[C@@H](N)Cc1c[nH]c2ccccc12)cc3c5ccc4cnccc4c5,CHEMBL572908_active,AKT1,Active
+Cc5n[nH]c6ccc(c3cc(OC[C@@H](N)Cc1c[nH]c2cc(F)ccc12)cnc3c4ccoc4)cc56,CHEMBL607374_active,AKT1,Active
+N[C@H](COc4cncc(c3ccc2NC(=O)C(c1cccs1)c2c3)c4)Cc5c[nH]c6ccccc56,CHEMBL572884_active,AKT1,Active
+CC(C)(Cc1cccs1)C5C(=O)Nc6ccc(c4cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c4)cc56,CHEMBL209826_active,AKT1,Active
+Cc3n[nH]c4ccc(c2cncc(OC[C@@H](N)Cc1cccc(I)c1)c2)cc34,CHEMBL229320_active,AKT1,Active
+O=c7ccc(c6nnc(C5CCN(Cc4ccc(c2nc1cc[nH]c(=O)c1cc2c3ccccc3)cc4)CC5)[nH]6)c[nH]7,CHEMBL488428_active,AKT1,Active
+Cc5n[nH]c6ncc(c3cc(OC[C@@H](N)Cc1c[nH]c2ccccc12)cnc3c4ccoc4)cc56,CHEMBL596072_active,AKT1,Active
+Cc5n[nH]c6cnc(c3cc(OC[C@@H](N)Cc1c[nH]c2ccccc12)cnc3c4ccoc4)nc56,CHEMBL603197_active,AKT1,Active
+Cc5n[nH]c6cnc(c3cc(OC[C@@H](N)Cc1c[nH]c2ccccc12)cnc3c4ccoc4)cc56,CHEMBL594933_active,AKT1,Active
+CCn3c(c1nonc1N)nc4c(C#CC(C)(C)O)ncc(OC[C@H]2CCCNC2)c34,CHEMBL494089_active,AKT1,Active
+Cc5n[nH]c6ncc(c3cc(OC[C@@H](N)Cc1c[nH]c2ccccc12)cnc3c4ccoc4C)nc56,CHEMBL596583_active,AKT1,Active
+COc2ccc1ccccc1c2C[C@H](N)COc5cncc(c4ccc3[nH]nc(C)c3c4)c5,CHEMBL210403_active,AKT1,Active
+N[C@H](COc4cncc(c3ccc2[nH]nc(c1ccc[nH]1)c2c3)c4)Cc5c[nH]c6ccccc56,CHEMBL572670_active,AKT1,Active
+CC(C)(Cc1cc[nH]c1)C5C(=O)Nc6ccc(c4cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c4)cc56,CHEMBL210940_active,AKT1,Active
+N[C@H](COc4cncc(c3ccc2[nH]nc(c1cccs1)c2c3)c4)Cc5c[nH]c6ccccc56,CHEMBL576733_active,AKT1,Active
+N[C@H](COc4cncc(c3ccc2NC(=O)C(Cc1ccco1)c2c3)c4)Cc5ccccc5,CHEMBL575811_active,AKT1,Active
+N[C@H](COc4cncc(c3ccc2[nH]c(=O)/c(=C/c1ccco1)c2c3)c4)Cc5ccccc5,CHEMBL226849_active,AKT1,Active
+N[C@H](COc4cnc(c1ccco1)c(c3ccc2cnccc2c3)c4)Cc5c[nH]c6ccccc56,CHEMBL378843_active,AKT1,Active
+N[C@H](COc3cncc(c2ccc1NC(=O)C(F)(F)c1c2)c3)Cc4c[nH]c5ccccc45,CHEMBL577377_active,AKT1,Active
+N[C@H](COc4cncc(c3ccc2NC(=O)C(c1ccc[nH]1)c2c3)c4)Cc5c[nH]c6ccccc56,CHEMBL576348_active,AKT1,Active
+CN[C@@H]1CC5O[C@@](C)([C@@H]1OC)n7c2ccccc2c8c3CNC(=O)c3c6c4ccccc4n5c6c78,CHEMBL162_active,AKT1,Active
+CC(C)(Cc1ccc[nH]1)C5C(=O)Nc6ccc(c4cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c4)cc56,CHEMBL377603_active,AKT1,Active
+NC[C@H](Cc1ccncc1)NC(=O)c4cc(Br)c(c2ccnc3[nH]ccc23)s4,CHEMBL498051_active,AKT1,Active
+CCn2c(c1nonc1N)nc3c(C#CC(C)(C)O)nc(CN(C)C)cc23,CHEMBL1099290_active,AKT1,Active
+N#Cc4c[nH]c5ncnc(N2CC1(CCNCC1)c3ccccc23)c45,CHEMBL258837_active,AKT1,Active
+COc2cc1CCN(C(=O)CN(C)C)c1cc2Nc6nc(Nc4cccc3CNC(=O)c34)c5cc[nH]c5n6,CHEMBL517163_active,AKT1,Active
+N[C@H](COc4cncc(c3ccc2[nH]nc(C1CC1)c2c3)c4)Cc5c[nH]c6ccccc56,CHEMBL572907_active,AKT1,Active
+Oc7nnc8c6cc(c1ccccc1)c(c5ccc(CN4CCC(c3n[nH]c(c2ccccn2)n3)CC4)cc5)nc6ccn78,CHEMBL506077_active,AKT1,Active
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+NCC(C(=O)Nc3ccc(c1ccnc2[nH]ccc12)s3)c4ccccc4,CHEMBL512480_active,AKT1,Active
+CNCC(NC(=O)c3cc(Br)c(c1ccnc2[nH]ccc12)s3)c4ccccc4,CHEMBL470410_active,AKT1,Active
+Cc4n[nH]c5ccc(c2cc(OC[C@@H](N)Cc1ccccc1)cnc2c3cc(Cl)ccc3O)cc45,CHEMBL605733_active,AKT1,Active
+N[C@H](CNc3nnc(c2ccc1cnccc1c2)s3)Cc4ccc(C(F)(F)F)cc4,CHEMBL1080569_active,AKT1,Active
+CCn3c(c1nonc1N)nc4c(C#CC(C)(C)O)nc(OC[C@H](N)c2ccccc2)cc34,CHEMBL1096634_active,AKT1,Active
+CCn3c(c1nonc1N)nc4c(C#CC(C)(C)O)ncc(OCC[C@@H](N)Cc2ccccc2)c34,CHEMBL523859_active,AKT1,Active
+Cc4n[nH]c5ccc(c3cncc(OC[C@@H](N)Cc2ccc1ccccc1c2)c3)cc45,CHEMBL210740_active,AKT1,Active
+O=C7Cc6cc(N[C@H](COc3cncc(c2ccc1NC(=O)Cc1c2)c3)Cc4c[nH]c5ccccc45)ccc6N7,CHEMBL212566_active,AKT1,Active
+N[C@H](COc4cncc(c3ccc2NC(=O)C(C1CC1)c2c3)c4)Cc5c[nH]c6ccccc56,CHEMBL574269_active,AKT1,Active
+CC(C)(CC1CC1)C5C(=O)Nc6ccc(c4cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c4)cc56,CHEMBL378827_active,AKT1,Active
+Nc7nnc8c6cc(c1ccccc1)c(c5ccc(CN4CCC(n3cnc(c2ccccn2)c3)CC4)cc5)nc6ccn78,CHEMBL508794_active,AKT1,Active
+O=C6N=CC=C7N=C(c4ccc(CN3CCC(c2n[nH]c(c1ccccn1)n2)CC3)cc4)C(c5ccccc5)=CC67,CHEMBL262341_active,AKT1,Active
+O=C6NCCc7nc(c4ccc(CN3CCC(c2nnc(c1ccccn1)[nH]2)CC3)cc4)c(c5ccccc5)cc67,CHEMBL446134_active,AKT1,Active
+N[C@H](COc3cncc(c2ccc1cnccc1c2)c3)Cc5ccc4ccccc4c5,CHEMBL211018_active,AKT1,Active
+CSc7ncc6cc(c1ccccc1)c(c5ccc(CN4CCC(c3nnc(c2ccccn2)[nH]3)CC4)cc5)nc6n7,CHEMBL254099_active,AKT1,Active
+NC4(C(=O)NCc1ccc(Cl)cc1Cl)CCN(c2ncnc3[nH]ccc23)CC4,CHEMBL599849_active,AKT1,Active
+N[C@H](COc4cncc(c3ccc2[nH]nc(c1ccccc1)c2c3)c4)Cc5c[nH]c6ccccc56,CHEMBL574764_active,AKT1,Active
+COc4ccc(O)c(C(=O)c3ccc(C(=O)N[C@@H]1CCCNCC1NC(=O)c2ccncc2)cc3)c4F,CHEMBL1202518_active,AKT1,Active
+CSc7ncc6cc(c1ccccc1)c(c5ccc(CN4CCC(n2ncc3c(N)ncnc23)CC4)cc5)nc6n7,CHEMBL253693_active,AKT1,Active
+O=c6[nH]ccc7nc(c4ccc(CN3CCC(c2nnc(c1cnccn1)[nH]2)CC3)cc4)c(c5ccccc5)cc67,CHEMBL444136_active,AKT1,Active
+Clc3c[nH]c4ncnc(N2CCC1(CCNCC1)C2)c34,CHEMBL1173350_active,AKT1,Active
+N[C@H](COc3cncc(c2ccc1[nH]c(=O)oc1c2)c3)Cc4c[nH]c5ccccc45,CHEMBL575824_active,AKT1,Active
+Oc7nc6ccc(N[C@H](COc3cncc(c2ccc1nc(O)sc1c2)c3)Cc4c[nH]c5ccccc45)cc6s7,CHEMBL209503_active,AKT1,Active
+CSc7ncc6cc(c1ccccc1)c(c5ccc(CN4CCC(c3cc(c2ccncc2)[nH]n3)CC4)cc5)nc6n7,CHEMBL404554_active,AKT1,Active
+N[C@H](CNc3ncc(c2ccc1cnccc1c2)s3)Cc4ccc(C(F)(F)F)cc4,CHEMBL1081263_active,AKT1,Active
+COc4ccc(O)c(C(=O)c3ccc(C(=O)O[C@@H]1CCCNCC1NC(=O)c2ccncc2)cc3)c4F,CHEMBL1204096_active,AKT1,Active
+C6CN(Cc5ccc(c3nc2nc(n1ccnc1)ncc2cc3c4ccccc4)cc5)CCC6c8nnc(c7ccccn7)[nH]8,CHEMBL448926_active,AKT1,Active
+CCn3c(c1nonc1N)nc4c(C#CC(C)(C)O)ncc(OCCCNCCc2ccc(OC)cc2)c34,CHEMBL494060_active,AKT1,Active
+N[C@H](COc3cncc(c2ccc1[nH]c(=O)c(=O)c1c2)c3)Cc4c[nH]c5ccccc45,CHEMBL574268_active,AKT1,Active
+C(Oc3cncc(c2cc1ccncc1s2)c3)[C@H](Cc4c[nH]c5ccccc45)Nc7cc6ccncc6s7,CHEMBL211281_active,AKT1,Active
+Cc3n[nH]c4ccc(c2nnc(NC[C@@H](N)Cc1ccc(C(F)(F)F)cc1)s2)cc34,CHEMBL1080911_active,AKT1,Active
+C5CN(Cc4ccc(c2nc1cccnc1cc2c3ccccc3)cc4)CCC5c7n[nH]c(c6ccccn6)n7,CHEMBL259753_active,AKT1,Active
+N[C@H](COc4cncc(c3ccc2NC(=O)C(c1ccccc1)c2c3)c4)Cc5c[nH]c6ccccc56,CHEMBL577379_active,AKT1,Active
+CC(C)(Cc1ccccc1)C5C(=O)Nc6ccc(c4cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c4)cc56,CHEMBL210034_active,AKT1,Active
+NCC(NC(=O)c4cc(C1CC1)c(c2ccnc3[nH]ccc23)s4)c5ccccc5,CHEMBL512858_active,AKT1,Active
+CCn3c(c1nonc1N)nc4c(C#CC(C)(C)O)nc(CN2CCCC2)cc34,CHEMBL1096290_active,AKT1,Active
+CNc3nccc(c2ccc(C(=O)N[C@H](CN)Cc1ccc(Cl)cc1Cl)s2)n3,CHEMBL213618_active,AKT1,Active
+Cc4n[nH]c5ncc(c2cc(OC[C@@H](N)Cc1ccccc1)c(N)nc2c3ccoc3C)nc45,CHEMBL594755_active,AKT1,Active
+N[C@H](COc4cncc(c3cc2c(c1ccco1)n[nH]c2cn3)c4)Cc5ccccc5,CHEMBL375485_active,AKT1,Active
+Oc7[nH]c6ccc(N[C@H](COc3cncc(c2ccc1[nH]c(O)c(N=O)c1c2)c3)Cc4c[nH]c5ccccc45)cc6c7N=O,CHEMBL376959_active,AKT1,Active
+CC(C)(C)c4ccc(CC3(N)CCN(c1ccnc2[nH]ncc12)CC3)cc4,CHEMBL603675_active,AKT1,Active
+Cc4n[nH]c5ccc(c3cncc(OC[C@@H](N)Cc1csc2ccccc12)c3)cc45,CHEMBL263510_active,AKT1,Active
+Cc4n[nH]c5cnc(c3cncc(OC[C@@H](N)Cc2cccc(OCC1CCNCC1)c2)c3)cc45,CHEMBL576372_active,AKT1,Active
+N[C@H](COc3cncc(c2ccc1cnccc1c2)c3)Cc4n[nH]c5ccccc45,CHEMBL211827_active,AKT1,Active
+Cc4n[nH]c5ccc(c3cncc(OC[C@@H](N)Cc2cccc(OCC1CCNCC1)c2)c3)cc45,CHEMBL226745_active,AKT1,Active
+O=c6[nH]ccc7nc(c4ccc(CN3CCC(c2nnc(c1ncccn1)[nH]2)CC3)cc4)c(c5ccccc5)cc67,CHEMBL447114_active,AKT1,Active
+N[C@H](COc4cncc(c3ccc2NC(=O)C(c1ncc[nH]1)c2c3)c4)Cc5c[nH]c6ccccc56,CHEMBL579053_active,AKT1,Active
+CC(C)(Cc1ncc[nH]1)C5C(=O)Nc6ccc(c4cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c4)cc56,CHEMBL210209_active,AKT1,Active
+NC4(C(=O)NCc1ccc(Cl)cc1)CCN(c2ccnc3[nH]ccc23)CC4,CHEMBL599448_active,AKT1,Active
+C5CN(Cc4ccc(c2nc1ccncc1cc2c3ccccc3)cc4)CCC5c7n[nH]c(c6ccccn6)n7,CHEMBL259967_active,AKT1,Active
+N[C@H](COc3cncc(c2cnc1NC(=O)Cc1c2)c3)Cc4c[nH]c5ccccc45,CHEMBL575385_active,AKT1,Active
+Oc7nc6ccc(N[C@H](COc3cncc(c2ccc1nc(O)oc1c2)c3)Cc4c[nH]c5ccccc45)cc6o7,CHEMBL209281_active,AKT1,Active
+CC5(C)CCCN(c4ccc(O)c(C(=O)c3ccc(C(=O)N[C@@H]1CCCNC[C@H]1NC(=O)c2ccncc2)cc3)c4)C5,CHEMBL534916_active,AKT1,Active
+Cc5n[nH]c6ccc(c3cc(OC[C@@H](N)Cc1c[nH]c2ncccc12)cnc3c4ccoc4)cc56,CHEMBL594310_active,AKT1,Active
+NC6(c5ccc(c3nc2ccn1c(=O)[nH]nc1c2cc3c4ccccc4)cc5)CCC6,CHEMBL1079175_active,AKT1,Active
+N[C@H](CNc3ncc(c2ccc1[nH]c(=O)oc1c2)s3)Cc4ccc(C(F)(F)F)cc4,CHEMBL1081852_active,AKT1,Active
+CCn3c(c1nonc1N)nc4c(C#CC(C)(C)O)ncc(OC2CCNCC2)c34,CHEMBL522857_active,AKT1,Active
+CCn3c(c1nonc1N)nc4c(C#CC(C)(C)O)ncc(OCC2CCNC2)c34,CHEMBL494088_active,AKT1,Active
+Cc3n[nH]c4ccc(c2cncc(NC[C@@H](N)Cc1ccccc1)c2)cc34,CHEMBL207338_active,AKT1,Active
+N[C@H](COc4cncc(c3cc2c(c1ccccc1)n[nH]c2cn3)c4)Cc5ccccc5,CHEMBL226383_active,AKT1,Active
+CSc6ncc5cc(c1ccccc1)c(c4ccc(CN3CCC(c2nnc(N)s2)CC3)cc4)nc5n6,CHEMBL403356_active,AKT1,Active
+N[C@H](CNc3ncc(c2ccc1[nH]ncc1c2)s3)Cc4ccc(C(F)(F)F)cc4,CHEMBL1081829_active,AKT1,Active
+CSc6ncc5cc(c1ccccc1)c(c4ccc(CN3CCC(C(=O)Nc2ccncc2)CC3)cc4)nc5n6,CHEMBL252856_active,AKT1,Active
+N[C@H](CNc2cncc(/C=C/c1ccncc1)c2)Cc3c[nH]c4ccccc34,CHEMBL203624_active,AKT1,Active
+N[C@H](COc4cncc(c3ccc2[nH]nc(c1nccs1)c2c3)c4)Cc5c[nH]c6ccccc56,CHEMBL574995_active,AKT1,Active
+Cc5n[nH]c6ccc(c3cc(OC[C@@H](N)Cc1c[nH]c2cccnc12)cnc3c4ccoc4)cc56,CHEMBL605838_active,AKT1,Active
+Cc4n[nH]c5ccc(c2cc(OC[C@@H](N)Cc1ccccc1)cnc2c3ccoc3)cc45,CHEMBL595709_active,AKT1,Active
+CCn3c(c1nonc1N)nc4c(C#CC(C)(C)O)ncc(OCC2CCNCC2)c34,CHEMBL521658_active,AKT1,Active
+N[C@H](COc4cncc(c3ccc2NC(=O)C(c1ccccn1)c2c3)c4)Cc5c[nH]c6ccccc56,CHEMBL573334_active,AKT1,Active
+CC(C)(Cc1ccccn1)C5C(=O)Nc6ccc(c4cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c4)cc56,CHEMBL211774_active,AKT1,Active
+N[C@H](COc4cncc(c3ccc2NC(=O)C(c1cccnc1)c2c3)c4)Cc5c[nH]c6ccccc56,CHEMBL576386_active,AKT1,Active
+CC(C)(Cc1cccnc1)C5C(=O)Nc6ccc(c4cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c4)cc56,CHEMBL211690_active,AKT1,Active
+Cc5n[nH]c6ccc(c3cc(OC[C@@H](N)Cc1c[nH]c2ccccc12)cnc3c4ccoc4)nc56,CHEMBL596073_active,AKT1,Active
+Cc5n[nH]c6ccc(c3cc(OC[C@@H](N)Cc1c[nH]c2ccncc12)cnc3c4ccoc4)cc56,CHEMBL593142_active,AKT1,Active
+Cc4n[nH]c5ccc(c3cncc(OC[C@@H](N)Cc2ccc1OC(F)(F)C(F)(F)Oc1c2)c3)cc45,CHEMBL226744_active,AKT1,Active
+Cc4n[nH]c5cnc(c3cncc(OC[C@@H](N)Cc1cccc2OC(F)(F)Oc12)c3)cc45,CHEMBL576135_active,AKT1,Active
+N[C@H](COc2cncc(/C=C/c1ccncc1)c2)Cc3c[nH]c4ccccc34,CHEMBL383541_active,AKT1,Active
+Cc4n[nH]c5ccc(c3cncc(OC[C@@H](N)Cc1cccc2OC(F)(F)Oc12)c3)cc45,CHEMBL227326_active,AKT1,Active
+CNC(=O)Nc3ccc(CNc2c(C(=O)Nc1ccc(SC(F)(F)F)cc1)cnn2C)cn3,CHEMBL247797_active,AKT1,Active
+CSc5ncc4cc(c1ccccc1)c(c3ccc(CNCCC(=O)c2ccccc2N)cc3)nc4n5,CHEMBL252456_active,AKT1,Active
+Cc4n[nH]c5ccc(c2cc(OC[C@@H](N)Cc1ccccc1)cnc2c3ccc[nH]3)cc45,CHEMBL594749_active,AKT1,Active
+Cn3c(=O)[nH]c4ccc(c2cnc(NC[C@@H](N)Cc1ccc(C(F)(F)F)cc1)s2)cc34,CHEMBL1082016_active,AKT1,Active
+NCC(NC(=O)c3ccc(c1c[nH]c2ncccc12)s3)c4ccccc4,CHEMBL470192_active,AKT1,Active
+N[C@H](COc3cncc(c2ccc1NC(=O)Cc1c2)c3)Cc4ccccc4,CHEMBL226848_active,AKT1,Active
+Cc3c[nH]c4ncnc(N2CCC(N)(CNC(=O)Oc1ccccc1)C2)c34,CHEMBL1171840_active,AKT1,Active
+N[C@H](CNc3cc(c2ccc1cnccc1c2)no3)Cc4ccc(C(F)(F)F)cc4,CHEMBL1081104_active,AKT1,Active
+Nc6ncnc7nc(c4ccc(CN3CCC(c2nc1ccc(F)cc1[nH]2)CC3)cc4)c(c5ccccc5)cc67,CHEMBL253457_active,AKT1,Active
+N[C@H](COc4cncc(c3ccc2[nH]nc(N1CCOCC1)c2c3)c4)Cc5c[nH]c6ccccc56,CHEMBL578418_active,AKT1,Active
+N[C@H](CNc3ncc(c2ccc1NC(=O)Cc1c2)s3)Cc4ccc(C(F)(F)F)cc4,CHEMBL1081831_active,AKT1,Active
+O=c2[nH]c1ccccc1n2C8CCN(Cc7ccc(c5nc4cc(c3nn[nH]n3)ccc4nc5c6ccccc6)cc7)CC8,CHEMBL408151_active,AKT1,Active
+O=c2[nH]c1ccccc1n2C8CCN(Cc7ccc(c5nc4cc(n3cnnn3)ccc4nc5c6ccccc6)cc7)CC8,CHEMBL574289_active,AKT1,Active
+C5CN(Cc4ccc(c2nc1cnccc1cc2c3ccccc3)cc4)CCC5c7n[nH]c(c6ccccn6)n7,CHEMBL259968_active,AKT1,Active
+C[C@@]2(C(=O)Nc1ccc(F)nc1)CCCN2c6nc(Nc4cc(C3CC3)[nH]n4)c5cccn5n6,CHEMBL575448_active,AKT1,Active
+CNC(=O)Nc4ccc(CNc1ncsc1C(=O)Nc3ccc2OC(F)(F)Oc2c3)cn4,CHEMBL247250_active,AKT1,Active
+NCC(NC(=O)c3cc(c1c[nH]c2ncccc12)cs3)c4ccccc4,CHEMBL512305_active,AKT1,Active
+N[C@H](CNc3ncc(c2ccc1[nH]c(=O)sc1c2)s3)Cc4ccc(C(F)(F)F)cc4,CHEMBL1081853_active,AKT1,Active
+CS(=O)(=O)N6CCN(Cc5cc4nc(c1cccc2[nH]ncc12)nc(N3CCOCC3)c4s5)CC6,CHEMBL521851_active,AKT1,Active
+CSc5ncc4cc(c1ccccc1)c(c3ccc(CN2CCC(C(N)=O)CC2)cc3)nc4n5,CHEMBL252457_active,AKT1,Active
+CCn3c(c1nonc1N)nc4c(c2cc[nH]c2)ncc(OCCCN)c34,CHEMBL523057_active,AKT1,Active
+CCn3c(c1nonc1N)nc4c(c2ccc[nH]2)ncc(OCCCN)c34,CHEMBL493251_active,AKT1,Active
+Cn2c(=O)n(c1ccc(C(C)(C)C#N)cc1)c5c2cnc4ccc(C#Cc3cccnc3)cc45,CHEMBL255592_active,AKT1,Active
+O=c7ccc(c6cc(C5CCN(Cc4ccc(c2nc1ncccc1cc2c3ccccc3)cc4)CC5)n[nH]6)c[nH]7,CHEMBL260184_active,AKT1,Active
+N[C@H](CNc3ncc(c2ccc1cncnc1c2)s3)Cc4ccc(C(F)(F)F)cc4,CHEMBL1081296_active,AKT1,Active
+NCC(NC(=O)c3cc(c1ccnc2[nH]ccc12)cs3)c4ccccc4,CHEMBL512672_active,AKT1,Active
+N[C@H](CCc3cc(c2ccc1cnccc1c2)no3)Cc4ccc(C(F)(F)F)cc4,CHEMBL1081105_active,AKT1,Active
+CNC(=O)Nc4ccc(CNc3c(C(=O)Nc2ccc1OC(F)(F)C(F)(F)Oc1c2)cnn3C)cn4,CHEMBL247619_active,AKT1,Active
+C(Oc3cncc(c2ccc1nonc1c2)c3)[C@H](Cc4c[nH]c5ccccc45)Nc7ccc6nonc6c7,CHEMBL207217_active,AKT1,Active
+Clc3c[nH]c4ncnc(N2CCc1nc[nH]c1C2)c34,CHEMBL259833_active,AKT1,Active
+Cc4n[nH]c5ccc(c3cncc(OC[C@@H](N)Cc2ccc1OCOc1c2)c3)cc45,CHEMBL227325_active,AKT1,Active
+C5CN(Cc4ccc(c2nc1ncccc1cc2c3ccccc3)cc4)CCC5c7cc(c6ccccn6)[nH]n7,CHEMBL259982_active,AKT1,Active
+O=C2C[C@H]1OCc4c([C@H]1O2)c(=O)c3ccccc3c4=O,CHEMBL475400_active,AKT1,Active
+C5CN(Cc4ccc(c2nc1ncccc1cc2c3ccccc3)cc4)CCC5c7n[nH]c(c6ccccn6)n7,CHEMBL260670_active,AKT1,Active
+CC(C#N)c5ccc(n3c(C)nc4cnc2ccc(C#Cc1cccnc1)cc2c34)cc5,CHEMBL270638_active,AKT1,Active
+CSc5ncc4cc(c1ccccc1)c(c3ccc(CNCCc2nnc(N)s2)cc3)nc4n5,CHEMBL252455_active,AKT1,Active
+NCC(NC(=O)c4cc(c1ccccc1)c(c2ccnc3[nH]ccc23)s4)c5ccccc5,CHEMBL470200_active,AKT1,Active
+Cc4n[nH]c5ccc(c2cc(OC[C@@H](N)Cc1ccccc1)cnc2c3ccsc3)cc45,CHEMBL604060_active,AKT1,Active
+Cn8nnc(c7ccc6nc(c1ccccc1)c(c5ccc(CN4CCC(n2c(O)nc3ccccc23)CC4)cc5)nc6c7)n8,CHEMBL180058_active,AKT1,Active
+Cc2c[nH]c3ncnc(N1CCC(N)(CNC=O)C1)c23,CHEMBL1173384_active,AKT1,Active
+N[C@H](COc4cncc(c3ccc2cnc(C#Cc1ccccc1)cc2c3)c4)Cc5c[nH]c6ccccc56,CHEMBL378211_active,AKT1,Active
+O=C3C[C@H]2O[C@H](c1cccs1)c5c([C@H]2O3)c(=O)c4ccccc4c5=O,CHEMBL475401_active,AKT1,Active
+N[C@H](COc4cncc(c3ccc2cnc(c1ccco1)cc2c3)c4)Cc5c[nH]c6ccccc56,CHEMBL210333_active,AKT1,Active
+O=c2[nH]c1ccccc1n2C8CCN(Cc7ccc(c5nc4cc3nc[nH]c3cc4nc5c6ccccc6)cc7)CC8,CHEMBL258844_active,AKT1,Active
+CSc6ncc5cc(c1ccccc1)c(c4ccc(CNCCc3n[nH]c(c2ccccc2)n3)cc4)nc5n6,CHEMBL252261_active,AKT1,Active
+O=c2[nH]c1ccccc1n2C8CCN(Cc7ccc(c5nc4ccc(c3nn[nH]n3)cc4nc5c6ccccc6)cc7)CC8,CHEMBL271091_active,AKT1,Active
+NCC(NC(=O)c4cc(c1cccnc1)c(c2ccnc3[nH]ccc23)s4)c5ccccc5,CHEMBL469357_active,AKT1,Active
+NCC(NC(=O)c4cc(c1cn[nH]c1)c(c2ccnc3[nH]ccc23)s4)c5ccccc5,CHEMBL470202_active,AKT1,Active
+O=c2[nH]c1ccccc1n2C8CCN(Cc7ccc(c5nc4ccc(n3cnnn3)cc4nc5c6ccccc6)cc7)CC8,CHEMBL574476_active,AKT1,Active
+N[C@H](COc3cncc(c2ccc1cnccc1c2)c3)Cc4csc5ccccc45,CHEMBL211865_active,AKT1,Active
+CSc7ncc6cc(c1ccccc1)c(c5ccc(CN4CCC(c3nc(c2cccnc2)no3)CC4)cc5)nc6n7,CHEMBL404553_active,AKT1,Active
+N[C@H](COc3cncc(/C=C/c2ccnc(NC1CC1)c2)c3)Cc4c[nH]c5ccccc45,CHEMBL203275_active,AKT1,Active
+Cc2nc1ccccc1n2C7CCN(Cc6ccc(c4nc3ncnc(N)c3cc4c5ccccc5)cc6)CC7,CHEMBL402579_active,AKT1,Active
+Cc3n[nH]c4ccc(c2cncc(OC[C@@H](N)CCCc1ccccc1)c2)cc34,CHEMBL211186_active,AKT1,Active
+O=C3C[C@H]2O[C@H](COCc1ccccc1)c5c([C@H]2O3)c(=O)c4ccccc4c5=O,CHEMBL493359_active,AKT1,Active
+C5CN(Cc4ccc(c2nc1ccccc1nc2c3ccccc3)cc4)CCC5c7cc(c6ccncc6)[nH]n7,CHEMBL261542_active,AKT1,Active
+N[C@H](CNc3ncc(c2ccc1nnn(N)c1c2)s3)Cc4ccc(C(F)(F)F)cc4,CHEMBL1081830_active,AKT1,Active
+COc5cc4ncc3c(N)nc(c2cncc(OC[C@@H](N)Cc1cccc(Cl)c1)c2)cc3c4cc5OC,CHEMBL1096271_active,AKT1,Active
+Cc4n[nH]c5ccc(c2cc(OC[C@@H](N)Cc1ccccc1)cnc2c3cccs3)cc45,CHEMBL594748_active,AKT1,Active
+N[C@H](CNc2cnc(Cl)c(/C=C/c1ccncc1)c2)CC3CNc4ccccc34,CHEMBL381703_active,AKT1,Active
+CCn3c(c1nonc1N)nc4c(C#CC2CC2)ncc(OCCCN)c34,CHEMBL494882_active,AKT1,Active
+CCn3c(c1nonc1N)nc4c(c2ccoc2)ncc(OCCCN)c34,CHEMBL445180_active,AKT1,Active
+Oc5ccc([C@@H]2O[C@@H]1CC(=O)O[C@@H]1c4c2c(=O)c3ccccc3c4=O)cc5,CHEMBL493360_active,AKT1,Active
+CC(C)=c4c(=O)[nH]c5ccc(c3cncc(OC[C@@H](N)Cc1c[nH]c2ccccc12)c3)cc45,CHEMBL575384_active,AKT1,Active
+OP(O)(=O)Oc1ccc(OP(O)(O)=O)c(OP(O)(O)=O)c1OP(O)(O)=O,CHEMBL595349_active,AKT1,Active
+Nc6ncnc7nc(c4ccc(CN3CCC(n1c(=O)[nH]c2ccccc12)CC3)cc4)c(c5ccccc5)cc67,CHEMBL402199_active,AKT1,Active
+O=c2[nH]c1ccccc1n2C8CCN(Cc7ccc(c5nc4cc3cn[nH]c3cc4nc5c6ccccc6)cc7)CC8,CHEMBL180231_active,AKT1,Active
+N[C@H](CNc3nnc(c2ccc1cnccc1c2)o3)Cc4ccc(C(F)(F)F)cc4,CHEMBL1081119_active,AKT1,Active
+N[C@H](COc3cncc(c2ccc1cnccc1c2)c3)Cc5cnc4ccccc4c5,CHEMBL437122_active,AKT1,Active
+Nc6n[nH]c7nc(c4ccc(CN3CCC(n1c(=O)[nH]c2ccccc12)CC3)cc4)c(c5ccccc5)cc67,CHEMBL270157_active,AKT1,Active
+N[C@H](COc3cncc(c2ccc1cnccc1c2)c3)Cc4ccccc4,CHEMBL210020_active,AKT1,Active
+CSc5ncc4cc(c1ccccc1)c(c3ccc(CNCCc2cccnc2)cc3)nc4n5,CHEMBL403354_active,AKT1,Active
+N[C@H](CNc3ncc(c2ccc1C(=O)NCc1c2)s3)Cc4ccc(C(F)(F)F)cc4,CHEMBL1081029_active,AKT1,Active
+CSc5ncc4cc(c1ccccc1)c(c3ccc(CNCCc2c[nH]cn2)cc3)nc4n5,CHEMBL252054_active,AKT1,Active
+O=C3C[C@H]2O[C@H](c1ccsc1)c5c([C@H]2O3)c(=O)c4ccccc4c5=O,CHEMBL521638_active,AKT1,Active
+N[C@H](COc3cncc(c2ccc1[nH]c(=O)sc1c2)c3)Cc4c[nH]c5ccccc45,CHEMBL577134_active,AKT1,Active
+O=C7Cc6ccc(N[C@H](COc3cncc(c2ccc1CC(=O)Nc1n2)c3)Cc4c[nH]c5ccccc45)nc6N7,CHEMBL211434_active,AKT1,Active
+NCC(NCc3ccc(c1ccnc2[nH]ccc12)s3)c4ccccc4,CHEMBL469560_active,AKT1,Active
+C/C(c1ccc[nH]1)=c2/c(=O)[nH]c3ccc(NC(N)=O)cc23,CHEMBL228654_active,AKT1,Active
+Cc3n[nH]c4cn(=O)c(c2cncc(OC[C@@H](N)Cc1ccccc1)c2)cc34,CHEMBL226381_active,AKT1,Active
+C5CN(Cc4ccc(c2nc1ncccc1cc2c3ccccc3)cc4)CCC5c7cc(c6ccncc6)[nH]n7,CHEMBL261540_active,AKT1,Active
+N[C@H](COc4cncc(c3ccc2cnc(c1ccncc1)cc2c3)c4)Cc5c[nH]c6ccccc56,CHEMBL209564_active,AKT1,Active
+Cc4n[nH]c5ccc(c3cncc(OC[C@@H](N)Cc2cccc(c1ccccc1)c2)c3)cc45,CHEMBL389468_active,AKT1,Active
+Nc6ncnc7nc(c4ccc(CN3CCC(n1cnc2c(N)ncnc12)CC3)cc4)c(c5ccccc5)cc67,CHEMBL255360_active,AKT1,Active
+CSc5ncc4cc(c1ccccc1)c(c3ccc(CNCCCn2ccnc2)cc3)nc4n5,CHEMBL252259_active,AKT1,Active
+CSc5ncc4cc(c1ccccc1)c(c3ccc(CNCCc2nc[nH]n2)cc3)nc4n5,CHEMBL252055_active,AKT1,Active
+N[C@H](CNc3ncc(c2ccc1nnccc1c2)s3)Cc4ccc(C(F)(F)F)cc4,CHEMBL1081974_active,AKT1,Active
+N[C@H](COc2cncc(/C=C/c1ccncc1)c2)Cc3csc4ccccc34,CHEMBL206183_active,AKT1,Active
+N[C@H](COc2cncc(/C=C/c1ccncc1)c2)Cc4ccc3ccccc3c4,CHEMBL381328_active,AKT1,Active
+N[C@H](COc3cncc(/C=C/c2ccnc(NCc1ccccc1)c2)c3)Cc4c[nH]c5ccccc45,CHEMBL381610_active,AKT1,Active
+Oc7nc6cc(N[C@H](COc3cncc(c2ccc1[nH]c(O)nc1c2)c3)Cc4c[nH]c5ccccc45)ccc6[nH]7,CHEMBL209231_active,AKT1,Active
+C[C@H]5O[C@@H](c4ccc3c(=O)c2[C@H]1OC(=O)C[C@H]1O[C@H](C)c2c(=O)c3c4)C[C@@H](N(C)C)[C@@H]5O,CHEMBL475838_active,AKT1,Active
+Cc4nnc(c1ccccc1Nc2ncnc3[nH]ccc23)[nH]4,CHEMBL428963_active,AKT1,Active
+N[C@H](COc5cncc(c4ccc3NC(=O)C(c1c[nH]c2ccccc12)c3c4)c5)Cc6c[nH]c7ccccc67,CHEMBL573096_active,AKT1,Active
+CC(C)(Cc1c[nH]c2ccccc12)C6C(=O)Nc7ccc(c5cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c5)cc67,CHEMBL210237_active,AKT1,Active
+NCCNC(=O)c3cc(Br)c(c1ccnc2[nH]ccc12)s3,CHEMBL470409_active,AKT1,Active
+COc4ccc(O)c(C(=O)c3ccc(/C=C/[C@@H]1CCCNC[C@H]1NC(=O)c2ccncc2)cc3)c4F,CHEMBL1204095_active,AKT1,Active
+OC(=O)c7ccc6nc(c1ccccc1)c(c5ccc(CN4CCC(n2c(=O)[nH]c3ccccc23)CC4)cc5)nc6c7,CHEMBL273160_active,AKT1,Active
+C(NCc4ccc(c2ncc(c1nn[nH]n1)cc2c3ccccc3)cc4)c6ccc(c5csnn5)cc6,CHEMBL425155_active,AKT1,Active
+N[C@H](COc3cncc(c2cc1ccncc1s2)c3)Cc4c[nH]c5ccccc45,CHEMBL516429_active,AKT1,Active
+O=c7[nH]c6ccc(N[C@H](COc3cncc(c2ccc1[nH]c(=O)c(=O)c1c2)c3)Cc4c[nH]c5ccccc45)cc6c7=O,CHEMBL377687_active,AKT1,Active
+N[C@H](CNc4nnc(c3ccc2[nH]nc(C1CC1)c2c3)s4)Cc5ccc(C(F)(F)F)cc5,CHEMBL1081437_active,AKT1,Active
+Cc4n[nH]c5ccc(c3cncc(OC[C@@H](N)Cc2cnc1ccccc1c2)c3)cc45,CHEMBL379868_active,AKT1,Active
+N[C@H](COc2cncc3nc(c1ccncc1)ccc23)Cc4c[nH]c5ccccc45,CHEMBL207496_active,AKT1,Active
+CSc5ncc4cc(c1ccccc1)c(c3ccc(CNCCc2nccs2)cc3)nc4n5,CHEMBL252056_active,AKT1,Active
+N[C@H](CCc2cnc(Cl)c(/C=C/c1ccncc1)c2)Cc3c[nH]c4ccccc34,CHEMBL203329_active,AKT1,Active
+NC3CCCN(c1ncnc2[nH]cc(Cl)c12)C3,CHEMBL1173349_active,AKT1,Active
+CCn3c(c1nonc1N)nc4cncc(CNC2CCNCC2)c34,CHEMBL188434_active,AKT1,Active
+N[C@H](COc2cncc(CCc1ccncc1)c2)Cc3c[nH]c4ccccc34,CHEMBL575646_active,AKT1,Active
+N[C@H](CNc3cncc(Oc1cccc2cnccc12)c3)Cc4c[nH]c5ccccc45,CHEMBL206732_active,AKT1,Active
+N[C@H](COc2cncc(C#Cc1ccncc1)c2)Cc3c[nH]c4ccccc34,CHEMBL206208_active,AKT1,Active
+N[C@H](COc3cncc(c2ccc1nnccc1c2)c3)Cc4c[nH]c5ccccc45,CHEMBL573394_active,AKT1,Active
+CSc4ncc3cc(c1ccccc1)c(c2ccc(CNCCC(N)=O)cc2)nc3n4,CHEMBL276130_active,AKT1,Active
+CC(=O)Nc4ccc(c3cncc(OC[C@@H](N)Cc1c[nH]c2ccccc12)c3)cc4,CHEMBL381785_active,AKT1,Active
+Cn1cccc1c4n[nH]c5cnc(c3cncc(OC[C@@H](N)Cc2ccccc2)c3)cc45,CHEMBL375486_active,AKT1,Active
+Cc3n[nH]c4ccc(c2cncc(OC[C@@H](N)c1ccccc1)c2)cc34,CHEMBL378870_active,AKT1,Active
+Fc7ccc6[nH]c(C5CCN(Cc4ccc(c2ncc(c1nn[nH]n1)cc2c3ccccc3)cc4)CC5)nc6c7,CHEMBL181730_active,AKT1,Active
+Cc4n[nH]c5ccc(c3cncc(SC[C@@H](N)Cc1c[nH]c2ccccc12)c3)cc45,CHEMBL378759_active,AKT1,Active
+N[C@H](COc2cncc(c1ccncc1)c2)Cc3c[nH]c4ccccc34,CHEMBL208199_active,AKT1,Active
+C5CN(Cc4ccc(c2nc1ncccc1cc2c3ccccc3)cc4)CCC5c7cc(c6cccnc6)[nH]n7,CHEMBL407733_active,AKT1,Active
+NCC(CNc3ccc(c1ccnc2[nH]ccc12)s3)c4ccccc4,CHEMBL469561_active,AKT1,Active
+Clc6nc(c4ccc(CN3CCC(n1c(=O)[nH]c2ccccc12)CC3)cc4)c(c5ccccc5)cc6C#N,CHEMBL270388_active,AKT1,Active
+CC1(C)CCCNC1c5ccc(O)c(C(=O)c4ccc(C(=O)N[C@@H]2CCCNC[C@H]2NC(=O)c3ccncc3)cc4)c5F,CHEMBL536485_active,AKT1,Active
+N[C@H](CNc3cncc(Nc1cccc2cnccc12)c3)Cc4c[nH]c5ccccc45,CHEMBL205994_active,AKT1,Active
+N[C@H](COc2cncc(/C=C/c1ccncc1)c2)C(c3ccccc3)c4ccccc4,CHEMBL203434_active,AKT1,Active
+Cn1nnnc1c7cnc(c5ccc(CN4CCC(n2c(O)nc3ccccc23)CC4)cc5)c(c6ccccc6)c7,CHEMBL182101_active,AKT1,Active
+O=c2[nH]c1ccccc1n2C7CCN(Cc6ccc(c4ncc(c3nnn[nH]3)cc4c5ccccc5)cc6)CC7,CHEMBL270847_active,AKT1,Active
+N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc4cncc(/C=C/c3ccncc3)c4,CHEMBL205415_active,AKT1,Active
+NCC(c1ccccc1)c3cncc(/C=C/c2ccncc2)c3,CHEMBL383254_active,AKT1,Active
+Cc3n[nH]c4ccc(c2cncc(OCC[C@@H](N)Cc1ccccc1)c2)cc34,CHEMBL211084_active,AKT1,Active
+Cc4n[nH]c5ccc(c3cncc(OC[C@@H](N)Cc2cccc(OCCC1CCNCC1)c2)c3)cc45,CHEMBL388310_active,AKT1,Active
+O=C3C[C@H]2OC1(CCCC1)c5c([C@H]2O3)c(=O)c4ccccc4c5=O,CHEMBL504537_active,AKT1,Active
+N[C@H](COc3cnc2ccc(c1ccncc1)cc2c3)Cc4c[nH]c5ccccc45,CHEMBL206819_active,AKT1,Active
+COc6cc5ncc4c(N)nc(c3cncc(OC[C@@H](N)Cc1c[nH]c2ccccc12)c3)cc4c5cc6OC,CHEMBL1095612_active,AKT1,Active
+N[C@H](COc4cncc(c3ccc2cnc(c1ccccc1)cc2c3)c4)Cc5c[nH]c6ccccc56,CHEMBL210544_active,AKT1,Active
+N[C@H](COc3cncc(c2ccc1ncccc1c2)c3)Cc4c[nH]c5ccccc45,CHEMBL573393_active,AKT1,Active
+CC[C@@H](N)COc4cncc(c3cc2c(cnc1cc(OC)c(OC)cc12)c(N)n3)c4,CHEMBL1094320_active,AKT1,Active
+N[C@H](COc2cncc(/C=C/c1ccncc1)c2)Cc3cccc(C#N)c3,CHEMBL205410_active,AKT1,Active
+N[C@H](COc2cncc(/C=C/c1ccncc1)c2)Cc3cccc4ccccc34,CHEMBL205871_active,AKT1,Active
+N[C@H](COc3cncc(c1cccc2cnccc12)c3)Cc4c[nH]c5ccccc45,CHEMBL581848_active,AKT1,Active
+CCn3c(c1nonc1N)nc4c(c2ccccc2)ncc(OCCCN)c34,CHEMBL493250_active,AKT1,Active
+CCn3c(c1nonc1N)nc4cncc(C(=O)N2CC[C@@H](N)C2)c34,CHEMBL523695_active,AKT1,Active
+COc4ccc(O)c(C(=O)c3ccc(CO[C@@H]1CCCNCC1NC(=O)c2ccncc2)cc3)c4F,CHEMBL1202525_active,AKT1,Active
+Oc2nc1ccccc1n2C7CCN(Cc6ccc(c4nc3ccccc3cc4c5ccccc5)cc6)CC7,CHEMBL359864_active,AKT1,Active
+Cc3n[nH]c4ccc(c2cncc(OC[C@@H](N)CC1CCCCC1)c2)cc34,CHEMBL212259_active,AKT1,Active
+CC2=NN(C(=O)c1ccc(Cl)cc1)C(=O)C2N=Nc4ccc(S(=O)(=O)Nc3ncccn3)cc4,CHEMBL603852_active,AKT1,Active
+N[C@H](CNc3cnc(c2ccc1cnccc1c2)s3)Cc4ccc(C(F)(F)F)cc4,CHEMBL1081425_active,AKT1,Active
+N[C@H](CNc4nnc(c3ccc2[nH]nc(c1ccccc1)c2c3)s4)Cc5cccc(C(F)(F)F)c5,CHEMBL1081438_active,AKT1,Active
+CCC[C@H]1O[C@H](CC(O)=O)Cc3c1c(=O)c2c(O)cccc2c3=O,CHEMBL444165_active,AKT1,Active
+Nc2ccc(S(=O)(=O)Nc1nncs1)cc2,CHEMBL286737_active,AKT1,Active
+N[C@H](CNc3ncc(c2ccc1onc(N)c1c2)s3)Cc4ccc(C(F)(F)F)cc4,CHEMBL1081660_active,AKT1,Active
+N[C@H](COc3cncc(c2ccc1cnccc1c2)c3)c4ccccc4,CHEMBL207373_active,AKT1,Active
+C5CN(Cc4ccc(c2nc1ncccc1cc2c3ccccc3)cc4)CCC5c7cc(c6ccccc6)[nH]n7,CHEMBL429703_active,AKT1,Active
+C(Oc3cncc(c2cc1cnccc1s2)c3)[C@H](Cc4c[nH]c5ccccc45)Nc7cc6cnccc6s7,CHEMBL211224_active,AKT1,Active
+CCn3c(c1nonc1N)nc4cncc(C(=O)N2CCNCC2)c34,CHEMBL493066_active,AKT1,Active
+CCn3c(c1nonc1N)nc4cncc(C(=O)NC2CCNCC2)c34,CHEMBL494662_active,AKT1,Active
+Cc3c[nH]c4ncnc(N2CC[C@H](NS(=O)(=O)c1ccccc1)C2)c34,CHEMBL1173697_active,AKT1,Active
+N[C@H](CNc3ncc(c2ccc1cn[nH]c1c2)s3)Cc4ccc(C(F)(F)F)cc4,CHEMBL1079625_active,AKT1,Active
+CCn3c(c1nonc1N)nc4cncc(C(=O)NC2CCCNC2)c34,CHEMBL493067_active,AKT1,Active
+CC(C)(CC1CCCN1)C5C(=O)Nc6ccc(c4cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c4)cc56,CHEMBL207139_active,AKT1,Active
+N[C@@H](Cc1cccc2ccccc12)C(=O)Nc4cncc(/C=C/c3ccncc3)c4,CHEMBL383527_active,AKT1,Active
+N[C@H](COc3cncc(c2ccc1cnccc1c2)c3)CC4CCCCC4,CHEMBL209638_active,AKT1,Active
+Cc3c[nH]c4ncnc(N2CC[C@H](NC(=O)Nc1ccccc1)C2)c34,CHEMBL1173304_active,AKT1,Active
+Cc3c[nH]c4ncnc(N2CC[C@H](NC(=O)c1ccccc1)C2)c34,CHEMBL1170238_active,AKT1,Active
+Cc4n[nH]c5cnc(c3cncc(OC[C@@H](N)Cc2cccc(OCCN1CCOCC1)c2)c3)cc45,CHEMBL575428_active,AKT1,Active
+Cc4n[nH]c5ccc(c3cncc(OC[C@@H](N)Cc2cccc(OCCN1CCOCC1)c2)c3)cc45,CHEMBL415220_active,AKT1,Active
+Cn3cc(C(CN)Oc2cncc(/C=C/c1ccncc1)c2)c4ccccc34,CHEMBL574290_active,AKT1,Active
+Cc6nc(c4ccc(CN3CCC(n1c(=O)[nH]c2ccccc12)CC3)cc4)c(c5ccccc5)[nH]c6=O,CHEMBL178397_active,AKT1,Active
+Cn3cc(C(CN)c2cncc(/C=C/c1ccncc1)c2)c4ccccc34,CHEMBL202937_active,AKT1,Active
+CSc5ncc4cc(c1ccccc1)c(c3ccc(CNCCCN2CCN(C)CC2)cc3)nc4n5,CHEMBL251860_active,AKT1,Active
+Cc4n[nH]c5ccc(c2cc(OC[C@@H](N)Cc1ccccc1)cnc2c3ccco3)cc45,CHEMBL595708_active,AKT1,Active
+Fc6ccc5[nH]c(C4CCN(Cc3ccc(c1ncc(C#N)cc1c2ccccc2)cc3)CC4)nc5c6,CHEMBL368010_active,AKT1,Active
+COc6cc(c5ccc4c(=O)[nH]c3cc(CC(=O)Nc2ccc(N1CCOCC1)cc2)ccc3[nH]c4c5)ccc6N,CHEMBL395080_active,AKT1,Active

Actives/actives_table_AMPC.csv

@@ -0,0 +1,49 @@
+SMILES,Molecule Name,Target Name,Type
+S(Nc1c(O)cc(C(=O)O)cc1)(c2c(scc2)C(=O)O)(=O)=O,116_active,AMPC,Active
+S(Nc1ccc(C(=O)O)cc1)(c2ccsc2C(=O)[O-])(=O)=O,113_active,AMPC,Active
+S(Nc1cccc(c1)C(=O)O)(c2ccsc2C(=O)[O-])(=O)=O,114_active,AMPC,Active
+S(Nc1ccc(C(=O)O)c(c1)Cl)(c2ccsc2C(=O)[O-])(=O)=O,115_active,AMPC,Active
+OC(=O)[C@@H](CC1=CC=CC2=CC=CC=C12)N1C(=O)C2=C(C=C(C=C2)C(O)=O)C1=O,211_active,AMPC,Active
+S(Nc1cc(Cl)c(Cl)cc1)(c2c(scc2)C(=O)O)(=O)=O,119_active,AMPC,Active
+S(Nc1c(N(=O)=O)cccc1)(c2c(scc2)C(=O)O)(=O)=O,118_active,AMPC,Active
+s1ccc(S(=O)(Nc2c(N3CCCCC3)cccc2)=O)c1C(=O)O,104_active,AMPC,Active
+S(Nc1cc(N(=O)=O)ccc1)(c2c(scc2)C(=O)O)(=O)=O,117_active,AMPC,Active
+OC(=O)C[C@@H](CC1=C2C=CC=CC2=CC=C1)N1C(=O)C2=C(C=C(C=C2)C(O)=O)C1=O,208_active,AMPC,Active
+OC(=O)[C@@H](CC1=CNC2=CC=CC=C12)N1C(=O)C2=C(C=C(C=C2)C(O)=O)C1=O,210_active,AMPC,Active
+s1c(C(=O)O)c(S(=O)(Nc2ccc(Cl)cc2)=O)cc1,106_active,AMPC,Active
+S(=O)(c1c(C(=O)O)scc1)(NCc2ccccc2)=O,111_active,AMPC,Active
+S(=O)(=O)(c1c(C(=O)O)scc1)Nc2ccc(Br)cc2,112_active,AMPC,Active
+OC(=O)[C@@H](CC1=CC=C(O)C=C1)N1C(=O)C2=C(C=C(C=C2)C(O)=O)C1=O,203_active,AMPC,Active
+OC(=O)C1=CC2=C(C=C1)C(=O)N([C@@H](CC1=CN=NN1)CC1=C3C=CC=CC3=CC=C1)C2=O,207_active,AMPC,Active
+S(=O)(c1c(C(=O)O)cccc1)(Nc2ccc(Cl)cc2)=O,109_active,AMPC,Active
+s1c(cc(C(=O)O)c1C)NS(c2ccc(C)cc2)(=O)=O,107_active,AMPC,Active
+s1cccc1NS(c2c(C(=O)O)c(oc2C)C)(=O)=O,105_active,AMPC,Active
+s1c(C(=O)O)c(S(=O)(Nc2ccc(S(=O)(=O)N)cc2)=O)cc1,103_active,AMPC,Active
+OC(=O)C(CC1=CC=C(O)C=C1)N1C(=O)C2=C(C=C(C=C2)C(O)=O)C1=O,201_active,AMPC,Active
+S(Nc1cc(Cl)c(Cl)cc1)(c2c(scc2)C(OC)=O)(=O)=O,120_active,AMPC,Active
+OC(=O)C(CC1=CC=CC=C1)N1C(=O)C2=C(C=C(C=C2)C(O)=O)C1=O,202_active,AMPC,Active
+s1c(C(=O)O)c(cc1)NS(=O)(=O)c2cccc(N(=O)=O)c2,121_active,AMPC,Active
+s1ccc(NS(c2ccc(cc2)Cl)(=O)=O)c1C(=O)O,108_active,AMPC,Active
+C(CS(=O)(=O)O)CSc1sc2ccccc2n1,102_active,AMPC,Active
+C(=O)(c1c(cccc1)C(=O)O)Nc2ccc(Cl)cc2,110_active,AMPC,Active
+OC(=O)C1=CC2=C(C=C1)C(=O)N(CCC1=CC=C(O)C=C1)C2=O,206_active,AMPC,Active
+c1cccc2nc(sc12)SCCC(=O)O,101_active,AMPC,Active
+Cc1ccoc1C(=O)Nc2ccccc2C(=O)[O-],309_active,AMPC,Active
+OC(=O)C(CC1=CC=CC=C1)N1C(=O)C2=C(C=CC=C2)C1=O,205_active,AMPC,Active
+CC(C)CNC(=O)[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)[O-])C=C2,302_active,AMPC,Active
+c1ccc(cc1)c2[nH]c(cn2)C(=O)[O-],312_active,AMPC,Active
+CC(C)CC(N1C(=O)C2=C(C=C(C=C2)C(O)=O)C1=O)C(O)=O,213_active,AMPC,Active
+CSCCC(N1C(=O)C2=C(C=C(C=C2)C(O)=O)C1=O)C(O)=O,212_active,AMPC,Active
+C1=C[C@H]2[C@@H](C=C1)C(=O)C(=O)C=C2S(=O)(=O)[O-],314_active,AMPC,Active
+c1ccc(c(c1)C(=O)[O-])S(=O)(=O)N,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]([C@H](C(=O)[O-])N1C(=O)c2ccccc2C1=O)O,304_active,AMPC,Active
+Cc1nc2ccc(cc2s1)P(=O)([O-])[O-],319_active,AMPC,Active
+CCc1ccc(cc1)N2C[C@H](CC2=O)C(=O)[O-],310_active,AMPC,Active
+c1ccc(c(c1)N2C[C@H](CC2=O)C(=O)[O-])O,308_active,AMPC,Active
+C[P@@](=O)(CC(=O)[O-])O,313_active,AMPC,Active
+CCc1c([nH]n(c1=O)c2[n-]nnn2)C,303_active,AMPC,Active
+c1cc(ccc1c2c(c(on2)N)C(=O)[O-])Cl,317_active,AMPC,Active
+c1ccc(cc1)[C@H]2C(=O)N(C(=O)O2)CC(=O)[O-],307_active,AMPC,Active
+C1CC[C@H]([C@H](C1)c2[nH]c(nn2)S)C(=O)[O-],320_active,AMPC,Active
+CC(=O)Nc1c(ccs1)C(=O)[O-],322_active,AMPC,Active

Actives/actives_table_CASP3.csv

@@ -0,0 +1,200 @@
+SMILES,Molecule Name,Target Name,Type
+CCCCCN(C)CNCC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n2cc(C(C)(C)C)nc(NCc1nonc1C)c2=O,CHEMBL180669_active,CASP3,Active
+CC[C@@H](C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n2cccc(NC(=O)[C@H](CC(O)=O)NC(C)=O)c2=O,CHEMBL178116_active,CASP3,Active
+COc1ccc(S(C)(=O)=O)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc2ccccc2,CHEMBL425699_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n3ccnc(NCc2nonc2C)c3=O,CHEMBL433771_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n3ccnc(NCc2cncs2)c3=O,CHEMBL180273_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN2CCc1ccccc1C2)n4ccnc(NCc3nonc3C)c4=O,CHEMBL360788_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n3cc(C(C)(C)C)nc(NCc2nonc2C)c3=O,CHEMBL180623_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CN[C@@H](C)c1ccccc1)n3ccnc(NCc2nonc2C)c3=O,CHEMBL181274_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN2Cc1ccccc1C2)n4ccnc(NCc3nonc3C)c4=O,CHEMBL367356_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n3ccnc(NCCn2cncn2)c3=O,CHEMBL181948_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN1CCCCC1)n3cc(C(C)(C)C)nc(NCc2nonc2C)c3=O,CHEMBL434147_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN1C2CCC1CC2)n4ccnc(NCc3nonc3C)c4=O,CHEMBL178674_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n3ccnc(NCc2nccs2)c3=O,CHEMBL181768_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN1CCCC1)n3ccnc(NCc2nonc2C)c3=O,CHEMBL424789_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n3ccnc(NCc2cccs2)c3=O,CHEMBL361613_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n3ccnc(NCc2ccon2)c3=O,CHEMBL362191_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n3ccnc(NCc2nc(C)no2)c3=O,CHEMBL360956_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n3ccnc(NCc2cc(C)no2)c3=O,CHEMBL180763_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n3ccnc(NCCCc2nc(C)no2)c3=O,CHEMBL361983_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(O)=O)C(=O)c2ncc(c1ccccc1)o2)n4ccnc(NCc3nonc3C)c4=O,CHEMBL179066_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n2ccnc(NCCCOC)c2=O,CHEMBL359643_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n3ccnc(NCc2noc(C)n2)c3=O,CHEMBL178280_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n3ccnc(NCCc2nc(C)no2)c3=O,CHEMBL360915_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n3ccnc(NCCn2cccn2)c3=O,CHEMBL447233_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n4ccnc(Nc3ccc2sc(C)nc2c3)c4=O,CHEMBL181775_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN1CCOCC1)n3cc(C(C)(C)C)nc(NCc2nonc2C)c3=O,CHEMBL178775_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n4ccnc(NCC3COc2ccccc2O3)c4=O,CHEMBL362213_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n3ccnc(NCCCN2CCCC2=O)c3=O,CHEMBL182103_active,CASP3,Active
+FCCOc5ccc(Cn3c(=O)c(=O)c4cc(S(=O)(=O)N1CCC[C@H]1COc2ccccc2)ccc34)cc5,CHEMBL213759_active,CASP3,Active
+CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n4ccnc(NCc3nnc(c2ccccc2)o3)c4=O,CHEMBL220238_active,CASP3,Active
+FCCn5cc(Cn3c(=O)c(=O)c4cc(S(=O)(=O)N1CCC[C@H]1COc2ccc(F)cc2F)ccc34)nn5,CHEMBL456799_active,CASP3,Active
+CC(C)C(NC(=O)C(CCC(O)=O)NC(=O)C(CC(O)=O)NC(C)=O)C(=O)N[C@H]1CC(=O)OC1O,CHEMBL92780_active,CASP3,Active
+COC[C@@H]1CCCN1S(=O)(=O)c3ccc2n(C)c(=O)c(=O)c2c3,CHEMBL216819_active,CASP3,Active
+O=c5c2=NCC1(CCC1)Cn2c6ccc(S(=O)(=O)N3CCC[C@H]3COc4ccccc4)cc56,CHEMBL595807_active,CASP3,Active
+COC[C@@H]1CCCN1S(=O)(=O)c4ccc3n(Cc2ccc(O[Si](C)(C)C(C)(C)C)cc2)c(=O)c(=O)c3c4,CHEMBL387041_active,CASP3,Active
+CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C=O,CHEMBL417149_active,CASP3,Active
+CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H]2CC(=O)OC2O,CHEMBL100588_active,CASP3,Active
+Fc5ccc(Cn3c(=O)c(=O)c4cc(S(=O)(=O)N1CCC[C@H]1COC2CCOCC2)ccc34)cc5,CHEMBL456593_active,CASP3,Active
+O=c5c2=NCC1(CCCC1)Cn2c6ccc(S(=O)(=O)N3CCC[C@H]3COc4ccccc4)cc56,CHEMBL594384_active,CASP3,Active
+Cn3c(=O)c(=O)c4cc(S(=O)(=O)N1CCC[C@H]1COc2ccccc2)ccc34,CHEMBL293034_active,CASP3,Active
+CC1(C)CN=c5n(C1)c4ccc(S(=O)(=O)N2CCC[C@H]2COc3cccnc3)cc4c5=O,CHEMBL606626_active,CASP3,Active
+COC[C@@H]1CCCN1S(=O)(=O)c5ccc4n3CC2(CCC2)CN=c3c(=O)c4c5,CHEMBL603644_active,CASP3,Active
+Brc5ccc(Cn3c(=O)c(=O)c4cc(S(=O)(=O)N1CCC[C@H]1COc2cccnc2)ccc34)cc5,CHEMBL227036_active,CASP3,Active
+CC(C)CC(NC(=O)[C@H](CCC(O)=O)Oc1cccc2ccccc12)C(=O)N[C@H]3CC(=O)OC3O,CHEMBL101545_active,CASP3,Active
+Cc1nn(C)c(C)c1n5c(=O)c4c(C)nc3ccc(S(=O)(=O)N2CCOCC2)cc3c4c5=O,CHEMBL360360_active,CASP3,Active
+O=c5n(Cc1ccncc1)c4ccc(S(=O)(=O)N2CCC[C@H]2COc3ccccc3)cc4c5=O,CHEMBL300369_active,CASP3,Active
+CC1(C)CN=c5n(C1)c4ccc(S(=O)(=O)N2CCC[C@H]2CN3CCOCC3)cc4c5=O,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)n3cc(C(C)(C)C)nc(Nc2nnn[nH]2)c3=O,CHEMBL248508_active,CASP3,Active
+O=c5n(CC1CCCCC1)c4ccc(S(=O)(=O)N2CCC[C@H]2COc3ccccc3)cc4c5=O,CHEMBL64895_active,CASP3,Active
+Fc5ccc(Cn3c(=O)c(=O)c4cc(S(=O)(=O)N1CCC[C@H]1COc2ccncn2)ccc34)cc5,CHEMBL515506_active,CASP3,Active
+Fc5cccc(Cn3c(=O)c(=O)c4cc(S(=O)(=O)N1CC[C@H]1COc2ccccc2)ccc34)n5,CHEMBL371687_active,CASP3,Active
+COC[C@@H]1CCCN1S(=O)(=O)c4ccc3n2CC(C)(C)CN=c2c(=O)c3c4,CHEMBL594873_active,CASP3,Active
+CCCCCCN(C)CC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n2cc(C(C)(C)C)nc(Nc1nnn[nH]1)c2=O,CHEMBL248310_active,CASP3,Active
+COC[C@@H]1CCCN1S(=O)(=O)c5ccc4n(Cc3ccc(C2CO2)cc3)c(=O)c(=O)c4c5,CHEMBL523666_active,CASP3,Active
+CC1(C)CN=c5n(C1)c4ccc(S(=O)(=O)N2CCC[C@H]2COc3ccccc3)cc4c5=O,CHEMBL592983_active,CASP3,Active
+CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc3cccc4ccccc34,CHEMBL118738_active,CASP3,Active
+O=c5n(Cc1ccccc1)c4ccc(S(=O)(=O)N2CCC[C@H]2COc3cccnc3)cc4c5=C(C#N)C#N,CHEMBL226828_active,CASP3,Active
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+OC(=O)CC(NC(=O)[C@@H](NC(=O)OCc1ccccc1)C2CCCCC2)C(=O)CF,CHEMBL23493_active,CASP3,Active
+OC(=O)CC(NC(=O)[C@@H](NC(=O)OCc1ccccc1)c2ccccc2)C(=O)CF,CHEMBL23816_active,CASP3,Active
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+OC(=O)CN(C(=O)CF)C(=O)[C@H]1CCN1C(=O)OCc2ccccc2,CHEMBL237308_active,CASP3,Active
+OC(=O)CC(NC(=O)c1sccc1NC(=O)OCc2ccccc2)C(=O)CF,CHEMBL237088_active,CASP3,Active
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+CC(C)C[C@H](NC(=O)COc1cccc2cccnc12)C(=O)N[C@H]3CC(=O)OC3O,CHEMBL101341_active,CASP3,Active
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+OC(=O)CC(NC(=O)[C@H](Cc1cccs1)NC(=O)OCc2ccccc2)C(=O)CF,CHEMBL282508_active,CASP3,Active
+COC[C@@H]1CCCN1S(=O)(=O)c4ccc3n(CCC2CO2)c(=O)c(=O)c3c4,CHEMBL493374_active,CASP3,Active
+OC(=O)C[C@H](NC(=O)c2cc(CNS(=O)(=O)c1ccc(O)c(C(O)=O)c1)on2)C=O,CHEMBL357833_active,CASP3,Active
+CC(C)[C@H](NC(=O)C1(O)CC1)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc2ccccc2,CHEMBL359479_active,CASP3,Active
+CC(C)C[C@H](NC(=O)COc2ccc1CCCCc1c2)C(=O)N[C@H]3CC(=O)OC3O,CHEMBL321546_active,CASP3,Active
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+O=C(Nc1cccc2c(=O)[nH]c(=O)c(=O)c12)C3CC3,CHEMBL380416_active,CASP3,Active
+CC(C)C[C@H](NC(=O)CSc1cccc2ccccc12)C(=O)N[C@H]3CC(=O)OC3O,CHEMBL318312_active,CASP3,Active
+CC(C)C[C@H](NC(=O)COc1ccccc1C2CCCC2)C(=O)N[C@H]3CC(=O)OC3O,CHEMBL321074_active,CASP3,Active
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+FC(F)(F)c3cccc(c2noc(c1sccc1Cl)n2)c3,CHEMBL365384_active,CASP3,Active
+CC(C)C[C@H](NC(=O)COc2cccc(c1ccccc1)c2)C(=O)N[C@H]3CC(=O)OC3O,CHEMBL99680_active,CASP3,Active
+CC(C)C[C@H](NC(=O)COc2ccc(C1CCCC1)cc2)C(=O)N[C@H]3CC(=O)OC3O,CHEMBL99999_active,CASP3,Active
+CC(C)CC(NC(=O)CNCC(Cc1ccccc1)c2ccccc2)C(=O)N[C@H]3CC(=O)OC3O,CHEMBL101622_active,CASP3,Active
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+CC(C)C[C@H](NC(=O)COc2cccc1CCCCc12)C(=O)N[C@H]3CC(=O)OC3O,CHEMBL318035_active,CASP3,Active
+O=c3n(Cc1ccccc1)c(=O)c2ccccc2c3=O,CHEMBL382859_active,CASP3,Active
+OC(=O)C[C@H](NC(=O)c2cncc(S(=O)(=O)NCc1ccccc1)c2)C(=O)CSCc3ccc(F)cc3,CHEMBL420366_active,CASP3,Active
+CC(C)C[C@H](NC(=O)COc2ccc(Cc1ccccc1)cc2)C(=O)N[C@H]3CC(=O)OC3O,CHEMBL322183_active,CASP3,Active
+OC(=O)C[C@H](NC(=O)c2cncc(S(=O)(=O)NC1CC1)c2)C(=O)Oc3ccccc3,CHEMBL302972_active,CASP3,Active
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+OC(=O)CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)CF,CHEMBL22597_active,CASP3,Active
+OC(=O)C[C@H](NC(=O)c3ccc(CNS(=O)(=O)c2cccc(c1noc(O)n1)c2)nc3)C=O,CHEMBL149663_active,CASP3,Active
+CC(C)C(NC(=O)COc2ccc1ccccc1c2C(O)=O)C(=O)N[C@H]3CC(=O)OC3O,CHEMBL327298_active,CASP3,Active
+CC(C)C[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@H]3CC(=O)OC3O,CHEMBL101684_active,CASP3,Active
+OC(=O)C[C@H](NC(=O)c2ccc(CNS(=O)(=O)c1ccc(O)c(C(O)=O)c1)nc2)C(=O)c4nc3ccccc3o4,CHEMBL147622_active,CASP3,Active
+OC(=O)CN(C(=O)CF)C(=O)[C@H]1CCCN1C(=O)OCc2ccccc2,CHEMBL393200_active,CASP3,Active
+CC(C)C[C@H](NC(=O)CCSc1cccc2ccccc12)C(=O)N[C@H]3CC(=O)OC3O,CHEMBL316465_active,CASP3,Active
+CC(C)C[C@H](NC(=O)COc1cccc2ncccc12)C(=O)N[C@H]3CC(=O)OC3O,CHEMBL318295_active,CASP3,Active
+CC(C)C[C@H](NC(=O)CCOc1ccccc1)C(=O)N[C@H]2CC(=O)OC2O,CHEMBL101714_active,CASP3,Active
+OC(=O)C[C@H](NC(=O)c3ccc(CNS(=O)(=O)c2cccc(c1nn[nH]n1)c2)nc3)C=O,CHEMBL149551_active,CASP3,Active
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+CC(C)C[C@H](NC(=O)COc1ccc(C)cc1C34CC2CC(CC(C2)C3)C4)C(=O)N[C@H]5CC(=O)OC5O,CHEMBL319554_active,CASP3,Active
+OC(=O)C[C@H](NC(=O)c2cnc(CNS(=O)(=O)c1ccc(O)c(C(O)=O)c1)cn2)C=O,CHEMBL148337_active,CASP3,Active
+FC(F)(F)c3ccc(c2noc(c1occc1Cl)n2)cc3,CHEMBL190297_active,CASP3,Active
+CC(C)C[C@H](NC(=O)COc1ccccc1Cc2ccccc2)C(=O)N[C@H]3CC(=O)OC3O,CHEMBL102005_active,CASP3,Active
+OC(=O)C[C@H](NC(=O)c2cncc(S(=O)(=O)NC1CC1)c2)C(=O)CNCc3c(F)cccc3F,CHEMBL68379_active,CASP3,Active
+CC(C)C[C@H](NC(=O)COc4ccc(C23CC1CC(CC(C1)C2)C3)cc4)C(=O)N[C@H]5CC(=O)OC5O,CHEMBL418983_active,CASP3,Active
+Clc4ccc(Cn2c(=O)c(=C(C#N)C#N)c3cc(S(=O)(=O)N1CCCCC1)ccc23)cc4Cl,CHEMBL492059_active,CASP3,Active
+O=c3n(CCc1ccccc1)c(=O)c2ccccc2c3=O,CHEMBL382860_active,CASP3,Active
+CC(C)C[C@H](NC(=O)COc2ccc(Oc1ccccc1)cc2)C(=O)N[C@H]3CC(=O)OC3O,CHEMBL102154_active,CASP3,Active
+CC(C)C[C@H](NC(=O)COc2ccc(OCc1ccccc1)cc2)C(=O)N[C@H]3CC(=O)OC3O,CHEMBL100788_active,CASP3,Active
+Clc3ccc(c2noc(c1occc1Cl)n2)nc3,CHEMBL365420_active,CASP3,Active
+Cn1c(=O)c(=O)c2cc(C#N)ccc12,CHEMBL64584_active,CASP3,Active
+O=c4n(Cc1ccccc1)c3ccc(S(=O)(=O)N2CCCC2)cc3c4=C(C#N)C#N,CHEMBL477047_active,CASP3,Active
+O=C(Nc1cccc2c(=O)[nH]c(=O)c(=O)c12)OCc3ccccc3,CHEMBL205083_active,CASP3,Active
+CC(C)C[C@H](NC(=O)COc2ccc(c1ccccc1)cc2)C(=O)N[C@H]3CC(=O)OC3O,CHEMBL101442_active,CASP3,Active
+CC(C)C[C@H](NC(=O)CCSc2ccc1ccccc1c2)C(=O)N[C@H]3CC(=O)OC3O,CHEMBL101728_active,CASP3,Active
+CC(C)C[C@H](NC(=O)Cc2ccc1ccccc1c2)C(=O)N[C@H]3CC(=O)OC3O,CHEMBL101108_active,CASP3,Active
+CC(C)C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N[C@H]3CC(=O)OC3O,CHEMBL318791_active,CASP3,Active
+CC(C)C[C@H](NC(=O)CCOc2ccc1ccccc1c2)C(=O)N[C@H]3CC(=O)OC3O,CHEMBL100802_active,CASP3,Active
+CC(C)C[C@H](NC(=O)CC(=O)c1cccc2ccccc12)C(=O)N[C@H]3CC(=O)OC3O,CHEMBL318887_active,CASP3,Active

Actives/actives_table_CP3A4.csv

@@ -0,0 +1,171 @@
+SMILES,Molecule Name,Target Name,Type
+Cc1n[nH]c(C)c1CC(=O)NCc2ccc(Cl)cc2Cl,CHEMBL1210558_active,CP3A4,Active
+CN2[C@H](C(=O)NCc1cccc(C(F)(F)F)c1Cl)CCC2=O,CHEMBL1222883_active,CP3A4,Active
+Cc4cc(N1CCC(O)CC1)cc5[nH]c(c3c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c3=O)nc45,CHEMBL520419_active,CP3A4,Active
+Cc4cc(N1CCOCC1)cc5[nH]c(c3c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c3=O)nc45,CHEMBL401930_active,CP3A4,Active
+Cc5cc(N2CCC(NC(=O)C1CC1)CC2)cc6[nH]c(c4c(NC[C@@H](O)c3cccc(Cl)c3)cc[nH]c4=O)nc56,CHEMBL480966_active,CP3A4,Active
+Cc5cc(N1CCC2(CC1)OCCO2)cc6[nH]c(c4c(NC[C@@H](O)c3cccc(Cl)c3)cc[nH]c4=O)nc56,CHEMBL482101_active,CP3A4,Active
+Fc1ccccc1c5ccc4N=C(c3cccc(n2ccnc2)c3)CC(=O)Nc4c5,CHEMBL260636_active,CP3A4,Active
+CC(C)(C)Sc4c(CC(C)(C)C(O)=O)n(Cc2ccc(c1nccs1)cc2)c5ccc(OCc3ccccn3)cc45,CHEMBL539650_active,CP3A4,Active
+CN6CCN(C5CCN(c4cc(C)c3nc(c2c(NC[C@@H](O)c1cccc(Cl)c1)cc[nH]c2=O)[nH]c3c4)CC5)CC6,CHEMBL451331_active,CP3A4,Active
+C[C@H]6CN(C5CCN(c4cc(C)c3nc(c2c(NC[C@@H](O)c1cccc(Cl)c1)cc[nH]c2=O)[nH]c3c4)CC5)C[C@@H](C)O6,CHEMBL502092_active,CP3A4,Active
+COC(=O)Cc4ccc(COc3ccc2cc(C(C(C)N(C)C)n1ccnc1)ccc2c3)cc4,CHEMBL179825_active,CP3A4,Active
+CC(=O)N5CCN(c4ccc(OC[C@H]3CO[C@](Cn1ccnc1)(c2ccc(Cl)cc2Cl)O3)cc4)CC5,CHEMBL75_active,CP3A4,Active
+Cc5cc(N2CCC(N1CCCC1)CC2)cc6[nH]c(c4c(NC[C@@H](O)c3cccc(Cl)c3)cc[nH]c4=O)nc56,CHEMBL480965_active,CP3A4,Active
+CC(C)(C)Sc4c(CC(C)(C)C(O)=O)n(Cc2ccc(c1cccnc1)cc2)c5ccc(OCc3ccccn3)cc45,CHEMBL538632_active,CP3A4,Active
+CC(C)(C)Sc4c(CC(C)(C)C(O)=O)n(Cc1ccc(Cl)cc1)c5ccc(OCc3ccc2ccccc2n3)cc45,CHEMBL16596_active,CP3A4,Active
+CC(C)S(=O)(=O)n4c(N)nc5ccc(c2[nH]c(c1c(F)cccc1F)nc2c3ccccc3)cc45,CHEMBL364572_active,CP3A4,Active
+CC(C)(C)Sc3c(CC(C)(C)C(O)=O)n(Cc1ccc(Cl)cc1)c4ccc(OCc2ccccn2)cc34,CHEMBL38958_active,CP3A4,Active
+Cc5n[nH]c6cnc(c3cc(OC[C@@H](N)Cc1c[nH]c2ccccc12)cnc3c4ccoc4)cc56,CHEMBL594933_active,CP3A4,Active
+Cc4cc(n1ccnc1)cc5[nH]c(c3c(NCC(O)c2cccc(Cl)c2)cc[nH]c3=O)nc45,CHEMBL231306_active,CP3A4,Active
+Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4,CHEMBL104_active,CP3A4,Active
+Nc4ccc(SC[C@@H]3CO[C@](CCc1ccc(Cl)cc1)(Cn2ccnc2)O3)cc4,CHEMBL70611_active,CP3A4,Active
+COCO[C@@H]([C@H](CNC(=O)c1ccccc1)c3ccc2OCOc2c3)[C@@H]4OC(C)(C)O[C@H]4CO[Si](C)(C)C(C)(C)C,CHEMBL1089299_active,CP3A4,Active
+CC[C@@H]3CCC[C@H](C2(Cc1ncco1)CC2)N3S(=O)(=O)c4ccc(Cl)cc4,CHEMBL403999_active,CP3A4,Active
+COc6cccc(N5C(=O)N(Cc1ccccc1F)C4(CCN(Cc3ccc(n2ccnc2)cc3)CC4)C5=O)c6,CHEMBL230080_active,CP3A4,Active
+FC(F)(F)c5ccc(n4ccc(CN3CCC(NC(=O)NC(Cn1ccnc1)c2ccccc2)CC3)c4)cc5,CHEMBL557263_active,CP3A4,Active
+COc3ccc(CCCOC(Cn1ccnc1)c2ccc(OC)cc2)cc3,CHEMBL258502_active,CP3A4,Active
+C[C@@H](O[C@H]2OCCN(Cc1n[nH]c(=O)[nH]1)[C@H]2c3ccc(F)cc3)c4cc(C(F)(F)F)cc(C(F)(F)F)c4,CHEMBL1471_active,CP3A4,Active
+N[C@@H](Cn4c(=O)c(c2ccc(COC(=O)C1CC1)cc2)cn(Cc3c(F)cccc3C(F)(F)F)c4=O)c5ccccc5,CHEMBL508435_active,CP3A4,Active
+O=C1C4CCN1c2ccccc2c6cccc(Oc5cc(Cn3cncc3CN4)ccc5C#N)c6,CHEMBL310586_active,CP3A4,Active
+Cc5n[nH]c6ccc(c3cc(OC[C@@H](N)Cc1c[nH]c2ccccc12)cnc3c4ccoc4)cc56,CHEMBL593490_active,CP3A4,Active
+FC(F)(F)c1ccccc1c3cccc(c2c[nH]cn2)c3,CHEMBL1224524_active,CP3A4,Active
+C[C@H]1C[C@@H]1Cn3c(C)c(C)c4cnnc(OCc2ccc(F)cc2)c34,CHEMBL1087758_active,CP3A4,Active
+OCCN5CCN(C(=O)OC4([C@H]2CCC[C@@H](c1cc(F)cc(F)c1)N2S(=O)(=O)c3ccc(Cl)cc3)CC4)CC5,CHEMBL239629_active,CP3A4,Active
+Clc3ccc(OC(Cn1ccnc1)c2ccc(Cl)cc2Cl)c(Cl)c3,CHEMBL270902_active,CP3A4,Active
+CC(C)CC3n1cncc1CN(Cc2ccc(Cl)cc2)S3(=O)=O,CHEMBL1209553_active,CP3A4,Active
+CC(C)CC3n1cncc1CN(Cc2cccs2)S3(=O)=O,CHEMBL1209623_active,CP3A4,Active
+C[C@H](N3Cc1cncn1C(CC2(C)COC2)S3(=O)=O)c4ccc(Cl)cc4,CHEMBL1209628_active,CP3A4,Active
+C[C@H](N3Cc1cncn1C(CC2CC2)S3(=O)=O)c4ccc(Cl)cc4,CHEMBL1208801_active,CP3A4,Active
+C[C@H](N3Cc1cncn1C(C[C@H](O)c2ccccc2)S3(=O)=O)c4ccc(Cl)cc4,CHEMBL1209696_active,CP3A4,Active
+CC(C)Cn4c(=O)n(C)c(=O)c5c(C(=O)N1CC[C@@H](O)C1)c(Cc2cncc3ccccc23)sc45,CHEMBL207100_active,CP3A4,Active
+Cc4cnc(CNc3cc(c1ccccc1)nc(c2ccncc2)n3)nc4,CHEMBL271121_active,CP3A4,Active
+Cc4cc(n1ccnc1)cc5[nH]c(c3c(NCc2ccccn2)cc[nH]c3=O)nc45,CHEMBL397666_active,CP3A4,Active
+Oc6ccc(c5cc(=O)c4c(O)cc(O)c(c3c(c1ccc(O)cc1)oc2cc(O)cc(O)c2c3=O)c4o5)cc6,CHEMBL515252_active,CP3A4,Active
+N[C@@H]4CCCN(c2nc1c(Cl)cc(Cl)cc1c(=O)n2Cc3ccccc3C#N)C4,CHEMBL390529_active,CP3A4,Active
+O=C(Nc2ccc(c1ccncc1)cc2C3=CCCCC3)c4nc(C#N)c[nH]4,CHEMBL1172346_active,CP3A4,Active
+CCN(CC(CC(=O)OC)NC(=O)OCc1cncs1)CC(CC(=O)OC)NC(=O)OCc2nccs2,CHEMBL1081514_active,CP3A4,Active
+O=C(N[C@H](CNC[C@@H](Cc1ccccc1)NC(=O)OCc2nccs2)Cc3ccccc3)OCc4cncs4,CHEMBL1079896_active,CP3A4,Active
+CCC(c2ccc(c1ccc(O)c(Cl)c1)cc2)n3ccnc3,CHEMBL541941_active,CP3A4,Active
+CC(C)C[C@@H](N)C(=O)O[C@H](C)COc4cn3ncnc(Oc2ccc1[nH]c(C)cc1c2F)c3c4C,CHEMBL408443_active,CP3A4,Active
+COc5cc4nccc(Oc3ccc2c(C(=O)Nc1ccncc1)cccc2c3)c4cc5OC,CHEMBL272693_active,CP3A4,Active
+COc4cccc(c3cn(Cc1c(F)cccc1C(F)(F)F)c(=O)n(C[C@H](N)c2ccccc2)c3=O)c4F,CHEMBL434936_active,CP3A4,Active
+Cc5n[nH]c6ccc(c3cc(OC[C@@H](N)Cc1c[nH]c2ccccc12)cnc3c4ccoc4)nc56,CHEMBL596073_active,CP3A4,Active
+FC(F)(F)c2nc(Nc1cccc(Cl)c1)ncc2C(=O)NCc3ccncc3,CHEMBL375955_active,CP3A4,Active
+O=S(=O)(Nc3ccc2CCN(Cc1cc[nH]n1)CCc2c3)c5ccc(c4ccccc4)cc5,CHEMBL1078207_active,CP3A4,Active
+C[C@@H](Oc4cc(n2cnc3cc(c1ccncc1)ccc23)sc4C(N)=O)c5ccccc5Cl,CHEMBL1209674_active,CP3A4,Active
+CCCCNc2nccc3[nH]c1ccccc1c23,CHEMBL497171_active,CP3A4,Active
+CCCCOc2ccc(n1cncc1C)cc2,CHEMBL358880_active,CP3A4,Active
+CCc1nc(N)nc(N)c1c4ccc3OC(C)(c2cccc(C(F)(F)F)c2)C(=O)N(CCNC(C)=O)c3c4,CHEMBL393363_active,CP3A4,Active
+CC(C)C[C@H](N)c1ccccc1N4CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N3CCCC3=O)CC4,CHEMBL391914_active,CP3A4,Active
+COCC(=O)O[C@]4(CCN(C)CCCc2nc1ccccc1[nH]2)CCc3cc(F)ccc3[C@@H]4C(C)C,CHEMBL45816_active,CP3A4,Active
+CCCCCCCC4O[C@H](CCC(\C)=C\COc2c1ccoc1cc3oc(=O)ccc23)C(C)(C)O4,CHEMBL1078189_active,CP3A4,Active
+Clc3ccc(C2(Cn1cncn1)CC(Br)CO2)c(Cl)c3,CHEMBL271579_active,CP3A4,Active
+CC(=O)O[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C=C5CCN4Cc2cc1OCOc1cc2[C@@H]3[C@@H]45,CHEMBL564408_active,CP3A4,Active
+Fc4ccc(c3ccc2C(c1ccncc1)=CCc2c3)cc4,CHEMBL498662_active,CP3A4,Active
+NC(C(=O)N3CCC(Nc2ccc1[nH]ncc1c2)CC3)c4cccc(Cl)c4,CHEMBL392609_active,CP3A4,Active
+Clc3ccc(COC(Cn1ccnc1)c2ccc(Cl)cc2Cl)c(Cl)c3,CHEMBL91_active,CP3A4,Active
+Clc4cccc(Cc2cc(Cc1ccc(=O)[nH]n1)cc3ccoc23)c4,CHEMBL504522_active,CP3A4,Active
+NC(=O)c5cccc6n(Cc1ccncc1)c4c(N3CCN(CCc2ccc(F)c(F)c2)CC3)ncnc4c56,CHEMBL283255_active,CP3A4,Active
+COc5cccc(CCN(Cc1ccccc1c3ccc(CN2C[C@@H](C)N[C@@H](C)C2)cc3)C(=O)NC4CCCCC4)c5,CHEMBL501315_active,CP3A4,Active
+Cc5n[nH]c6ncc(c3cc(OC[C@@H](N)Cc1c[nH]c2ccccc12)cnc3c4ccoc4)cc56,CHEMBL596072_active,CP3A4,Active
+COC(=O)C2=C(Cn1ccnc1)NC(C)=C(C#N)C2c3ccc(F)cc3Cl,CHEMBL1215552_active,CP3A4,Active
+CC(C)c5c(c2nnc(N1CCN(C)CC1)o2)cn6ncnc(Nc4cc(C(=O)NC3CC3)c(F)cc4F)c56,CHEMBL429845_active,CP3A4,Active
+C[C@@H](Oc5cc(n3cnc4cc(c2cnn(CCN1CCN(C)CC1)c2)ccc34)sc5C(N)=O)c6ccccc6Cl,CHEMBL1209016_active,CP3A4,Active
+C[C@@H](Oc4cc(n2cnc3cc(c1cnn(C)c1)ccc23)sc4C(N)=O)c5ccccc5Cl,CHEMBL1209842_active,CP3A4,Active
+COc6cccc(Cn4c(=O)n(C3CCN(C(=O)C2CCN(Cc1ccncc1)CC2)CC3)c5ccccc45)c6,CHEMBL1223002_active,CP3A4,Active
+Cc1cc(C(N)=O)c5c(n1)n(C)c4c(N3CCN(CCc2ccc(F)c(F)c2)CC3)ncnc45,CHEMBL287400_active,CP3A4,Active
+CCC3COC(Cn1cncn1)(c2ccc(Cl)cc2Cl)O3,CHEMBL270271_active,CP3A4,Active
+CC(C(c2ccc1cc(OCC(C)(C)C)ccc1c2)n3ccnc3)N(C)C,CHEMBL180805_active,CP3A4,Active
+Clc3ccc(Cn2cc(c1ccncc1)cn2)c(Cl)c3,CHEMBL271580_active,CP3A4,Active
+COCO[C@@H]([C@H](CNC(=O)OC(C)(C)C)c2ccc1OCOc1c2)[C@@H]3OC(C)(C)O[C@H]3CO[Si](C)(C)C(C)(C)C,CHEMBL1089300_active,CP3A4,Active
+Cc5cccc(NC(=O)Nc4ccc(c2csc3c(c1cccnc1)cnc(N)c23)cc4)c5,CHEMBL427267_active,CP3A4,Active
+NC(C(=O)N3CCN(c2ccc1[nH]ncc1c2)CC3)c4cccc(Cl)c4,CHEMBL240645_active,CP3A4,Active
+C(COc2ccc(n1ccnc1)cc2)Cc3ccccn3,CHEMBL115876_active,CP3A4,Active
+C4c2ccc(Cn1ccnc1)cc2c5[nH]nc(c3ccsc3)c45,CHEMBL212084_active,CP3A4,Active
+Cn4c1cccc(C(N)=O)c1c5ncnc(N3CCN(CCc2ccc(F)c(F)c2)CC3)c45,CHEMBL26678_active,CP3A4,Active
+CC3OC(Cc2ccc(Cl)c(Oc1cc(Cl)cc(C#N)c1)c2F)=NNC3=O,CHEMBL467187_active,CP3A4,Active
+COc5cccc([C@@H]4CCO[P@](=O)(COc2cc(C)c(C)c3Cc1scnc1c23)O4)c5,CHEMBL1097507_active,CP3A4,Active
+CCN(C[C@H](Cc1ccccc1)NC(=O)OCc2cnco2)C[C@H](Cc3ccccc3)NC(=O)OCc4ncco4,CHEMBL1081693_active,CP3A4,Active
+COC(c1ccc(Cl)cc1)(c4ccc3n(C)c(=O)cc(c2c(F)cccc2F)c3c4)c5cncn5C,CHEMBL1097187_active,CP3A4,Active
+COc6cccc(N5C(=O)N(Cc1ccccc1F)C4(CCN(Cc3ccc(c2ccncc2)cc3)CC4)C5=O)c6,CHEMBL266738_active,CP3A4,Active
+CC(C)[C@@H]2CCC[C@H](COC(=O)N1CCN(CCO)CC1)N2S(=O)(=O)c3ccc(Cl)cc3,CHEMBL248880_active,CP3A4,Active
+OCCN4CCN(C(=O)OC[C@H]2CCC[C@@H](C1CC1)N2S(=O)(=O)c3ccc(Cl)cc3)CC4,CHEMBL401122_active,CP3A4,Active
+Clc6ccc(S(=O)(=O)N2[C@H](C1CC1)CCC[C@@H]2C5(Cc4nc(CN3CCCC3)no4)CC5)cc6,CHEMBL254080_active,CP3A4,Active
+CN(Cc5noc(CC4([C@H]2CCC[C@@H](C1CC1)N2S(=O)(=O)c3ccc(Cl)cc3)CC4)n5)C(C)(C)CO,CHEMBL252404_active,CP3A4,Active
+CC[C@@H]3CCC[C@H](C2(Cc1nc(CN(C)C(C)(C)CO)no1)CC2)N3S(=O)(=O)c4ccc(Cl)cc4,CHEMBL252001_active,CP3A4,Active
+CC[C@@H]3CCC[C@H](C2(CC(=O)N1CCNCC1)CC2)N3S(=O)(=O)c4ccc(Cl)cc4,CHEMBL252211_active,CP3A4,Active
+Cc5cc4cc(NC(\N[C@H]2CCCCN(CC(=O)N1CCCC1)C2=O)=N/C(=O)c3cccnc3)ccc4o5,CHEMBL567904_active,CP3A4,Active
+Fc3cc(N2C[C@H](Cn1ccnn1)OC2=O)ccc3c5ccc(C(=O)Cn4ccnc4)nc5,CHEMBL230964_active,CP3A4,Active
+CC(C)c5c(c2nnc(N1CCC(N)CC1)o2)cn6ncnc(Nc4cc(C(=O)NC3CC3)c(F)cc4F)c56,CHEMBL271864_active,CP3A4,Active
+Cc5cc(c1ncsc1Cl)c4cccc(OCc2c(C)ccnc2Cn3cccc(C(F)(F)F)c3=O)c4n5,CHEMBL549534_active,CP3A4,Active
+Oc2[nH]c1ccccc1c2N=NC(=O)CN(c3ccc(Cl)cc3)S(=O)(=O)c5ccc(NCCN4CCOCC4)cc5,CHEMBL371708_active,CP3A4,Active
+CC(C)(C)c4ccc(C(O)CCCN3CCC(C(O)(c1ccccc1)c2ccccc2)CC3)cc4,CHEMBL17157_active,CP3A4,Active
+C[C@H]3CN(S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C)CCN3c4ncc(C(F)(F)F)cc4F,CHEMBL480016_active,CP3A4,Active
+CC(Cn1ccnc1)NC(=O)NC4CCN(Cc3ccn(c2ccc(C(F)(F)F)cc2)c3)CC4,CHEMBL549930_active,CP3A4,Active
+C(COc2ccc(n1ccnc1)cc2)Cc3ccncc3,CHEMBL113227_active,CP3A4,Active
+CCN(C[C@H](Cc1ccccc1)NC(=O)OCc2cnc[nH]2)C[C@H](Cc3ccccc3)NC(=O)OCc4ncc[nH]4,CHEMBL1079712_active,CP3A4,Active
+CC5=C(C(=O)Nc2ccc1[nH]ncc1c2)C(c3ccc(F)cc3)N=C(c4ccccc4)N5,CHEMBL519680_active,CP3A4,Active
+Oc4ccc(c3ccc2C(c1ccncc1)=CCCc2c3)cc4O,CHEMBL526081_active,CP3A4,Active
+Cc5cnc(c4cc(C)c3nc(c2c(NCC(O)c1cccc(Cl)c1)cc[nH]c2=O)[nH]c3c4)[nH]5,CHEMBL231620_active,CP3A4,Active
+COc3cc(OC)cc(c2cc(NC(C)=O)nc(n1nc(C)cc1C)n2)c3,CHEMBL487569_active,CP3A4,Active
+CC(C)(CO)N5CCN(C(=O)OC4([C@H]2CCC[C@@H](C1CC1)N2S(=O)(=O)c3ccc(Cl)cc3)CC4)CC5,CHEMBL393941_active,CP3A4,Active
+CC[C@@H]3CCC[C@H](C2(OC(=O)N1CCN(CCO)CC1)CC2)N3S(=O)(=O)c4ccc(Cl)cc4,CHEMBL240070_active,CP3A4,Active
+FC(F)(F)c1ccccc1OC4CCN(c3ccc(n2ccnc2)nn3)CC4,CHEMBL595154_active,CP3A4,Active
+Cc5n[nH]c6ncc(c3cc(OC[C@@H](N)Cc1c[nH]c2ccccc12)cnc3c4ccoc4)nc56,CHEMBL596290_active,CP3A4,Active
+CC(C)Nc5nnc(c4cn3ncnc(Nc2cc(C(=O)NC1CC1)c(F)cc2F)c3c4C(C)C)o5,CHEMBL407708_active,CP3A4,Active
+Oc7ccc6[nH]cc(C[C@H](NC(=O)c4ccc3n(C1CCCCC1)c(c2ccoc2)nc3c4)c5cscn5)c6c7,CHEMBL376487_active,CP3A4,Active
+Clc4cccc(Oc2cc(Cc1ccc(=O)[nH]n1)cc3ccoc23)c4,CHEMBL513868_active,CP3A4,Active
+C(COc2ccc(n1ccnc1)cc2)Cc3cccnc3,CHEMBL262968_active,CP3A4,Active
+COC(=O)C2=C(C)NC(C)=C(C(=O)OCCN(C)Cc1ccccc1)C2c3cccc(N(=O)=O)c3,CHEMBL1484_active,CP3A4,Active
+Clc3cncc(Oc1ncc(Cl)cc1NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c3,CHEMBL1169994_active,CP3A4,Active
+C[C@H]3CN(CC2(c1ccncc1)CC2)CCN3S(=O)(=O)c4ccc(C(C)(O)C(F)(F)F)cc4,CHEMBL522964_active,CP3A4,Active
+CCOc3cc(C[C@H]1COC(O)[C@@H]1Cc2cc(OC)c(OC)c(OC)c2)cc4OCOc34,CHEMBL480295_active,CP3A4,Active
+C[C@H]([C@@H](c2ccc1cc(OCC(C)(C)C(O)=O)ccc1c2)n3ccnc3)N(C)C4CCCCC4,CHEMBL207411_active,CP3A4,Active
+Cc4cc(N1CCN(CCCF)CC1)cc5[nH]c(c3c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c3=O)nc45,CHEMBL1094458_active,CP3A4,Active
+Nn1nnc2ccccc12,CHEMBL101168_active,CP3A4,Active
+COc1ccccc1COCCCOc5ccc(N4[C@@H](COc3ccc2CCCN(CCCO)c2c3)CNCC4=O)cc5,CHEMBL372416_active,CP3A4,Active
+CC(C)=C(c1ccncc1)c3ccc(c2ccc(O)c(O)c2)cc3,CHEMBL1172847_active,CP3A4,Active
+CC(C)(C)c2ccc(SCCc1c[nH]cn1)cc2,CHEMBL1098230_active,CP3A4,Active
+COCCN(CC(=O)N2CCCC(c1ccccc1)C2CN3CCOCC3)c4ccc(Cl)c(Cl)c4,CHEMBL402813_active,CP3A4,Active
+Nc2c(C(=O)NCC(O)(CN(CCF)C(=O)c1c(F)cccc1F)C(F)(F)F)cnn2c3ccc(F)cc3,CHEMBL464245_active,CP3A4,Active
+C[C@@H]5CN(Cc4ccc(c1ccccc1C(=O)N3CCC(Cc2ccc(F)cc2)CC3)cc4)C[C@H](C)N5,CHEMBL479418_active,CP3A4,Active
+Cc3cc(c2ccc(c1cccc(O)c1)s2)ccc3O,CHEMBL570596_active,CP3A4,Active
+ONC(=O)c4ccc(c3ccn(CCNCc2ccc1OCOc1c2)n3)s4,CHEMBL217716_active,CP3A4,Active
+Oc3cccc(c2ccc(Cc1ccncc1)cc2)c3,CHEMBL1172882_active,CP3A4,Active
+Cc1c(O)cccc1C(=O)N[C@H](CSc2ccccc2)[C@H](O)CN4C[C@H]3CCCC[C@H]3C[C@H]4C(=O)NC(C)(C)C,CHEMBL1159655_active,CP3A4,Active
+Cn1cncc1[C@@](N)(c2ccc(Cl)cc2)c6ccc5n(C)c(=O)cc(c3cccc4ccccc34)c5c6,CHEMBL470996_active,CP3A4,Active
+FC(F)(F)c5ccc(n4ccc(CN3CCC(NC(=O)NC(Cn1cncn1)c2ccccc2)CC3)c4)cc5,CHEMBL557262_active,CP3A4,Active
+CCOC(=O)[C@H](C)NP(=O)(COc2cc(C)c(C)c3Cc1scnc1c23)N[C@@H](C)C(=O)OCC,CHEMBL1096789_active,CP3A4,Active
+O=C1C3CCN1c5cccc6ccc(Oc4cc(Cn2cncc2CCN3)ccc4C#N)cc56,CHEMBL80702_active,CP3A4,Active
+Clc4cccc(C(=O)c2cc(Cc1ccc(=O)[nH]n1)cc3ccoc23)c4,CHEMBL446793_active,CP3A4,Active
+C(Oc2ccc(n1ccnc1)cc2)c3ccccn3,CHEMBL112592_active,CP3A4,Active
+O[C@H]4C=C2[C@@H](NC(=O)c3c(O)c1OCOc1cc23)[C@H](O)[C@@H]4O,CHEMBL98745_active,CP3A4,Active
+Oc4ccc(c3ccc2C(c1ccncc1)CCCc2c3)cc4O,CHEMBL522228_active,CP3A4,Active
+Clc5ccc4sc(=O)n(CC(=O)N2CCCC(c1ccccc1)C2CN3CCOCC3)c4c5,CHEMBL255460_active,CP3A4,Active
+NCC3CCC(CNc2nc(NCc1ccccc1Cl)ncc2N(=O)=O)CC3,CHEMBL246970_active,CP3A4,Active
+CC[C@@H]4CCC[C@H](C3(Cc2nc(CN1CCCC1)no2)CC3)N4S(=O)(=O)c5ccc(Cl)cc5,CHEMBL252200_active,CP3A4,Active
+Cc5nc4c2N[C@H](c1ccccc1)CCc2c(n3cncn3)cn4c5C,CHEMBL498252_active,CP3A4,Active
+CN5CCC(CCOc4cn3ncnc(Oc2ccc1[nH]c(C)cc1c2F)c3c4C)CC5,CHEMBL206145_active,CP3A4,Active
+O[C@@H]5[C@@H](COC(=O)\C=C\c1ccc(O)cc1)O[C@@H](Oc4c(c2ccc(O)cc2)oc3cc(O)cc(O)c3c4=O)[C@H](O)[C@H]5O,CHEMBL266564_active,CP3A4,Active
+Nc3nccc(Oc2ccc(NC(=O)NC(=O)Cc1ccc(F)cc1)cc2F)c3C#CCO,CHEMBL500157_active,CP3A4,Active
+Cc3cccc4[nH]c(c2c(NCC(O)c1cccc(Cl)c1)cc[nH]c2=O)nc34,CHEMBL230309_active,CP3A4,Active
+Clc5cc4OCC(=O)N(CC(=O)N2CCCC(c1ccccc1)C2CN3CCOCC3)c4cc5Cl,CHEMBL402520_active,CP3A4,Active
+CCN(C[C@H](Cc1ccccc1)NC(=O)OCc2cccs2)C[C@H](Cc3ccccc3)NC(=O)OCc4cccs4,CHEMBL1080603_active,CP3A4,Active
+N[C@@H]5CCCN(c3nc2cc(N1CCOCC1)c(F)cc2c(=O)n3Cc4ccccc4C#N)C5,CHEMBL227356_active,CP3A4,Active
+Cc5cc(C)n(CC(NC(=O)NC3CCN(Cc2ccn(c1ccc(C(F)(F)F)cc1)c2)CC3)c4ccccc4)n5,CHEMBL539475_active,CP3A4,Active
+COC(=O)C2=C(Cn1cncn1)NC(C)=C(C#N)C2c3ccc(F)cc3Cl,CHEMBL1215621_active,CP3A4,Active
+CC(C)S(=O)(=O)n3c(N)nc4ccc(c1[nH]cnc1c2ccc(F)cc2)cc34,CHEMBL192850_active,CP3A4,Active
+CC(C)N(C)[C@H](C)[C@@H](c3ccc2cc(OCC1(C(O)=O)CCCC1)ccc2c3)n4ccnc4,CHEMBL207304_active,CP3A4,Active
+COc3cc(C[C@@H](CO)[C@H](CO)Cc2ccc1OCOc1c2)cc(OC)c3OC,CHEMBL469916_active,CP3A4,Active
+Oc3cccc(c2cnc(c1cccc(O)c1)s2)c3,CHEMBL456379_active,CP3A4,Active
+CCCCc4ccc(S(=O)(=O)Nc3ccc2CCN(Cc1cc[nH]n1)CCc2c3)cc4,CHEMBL1080046_active,CP3A4,Active
+CC(C)(C)OC(=O)N[C@H](Cc1cccc(F)c1C(F)(F)F)C(=O)NCc3nc2cccnc2n3C5(c4ccccc4)CC5,CHEMBL252240_active,CP3A4,Active
+COc5ccc(N4[C@H](C(O)=O)[C@H](Cc3cccc(OCCc2nc(c1ccccc1)oc2C)c3)C4=O)cc5,CHEMBL271240_active,CP3A4,Active
+CC(C1CC1)n3c(CNC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)OC(C)(C)C)nc4cccnc34,CHEMBL253883_active,CP3A4,Active
+CCCCOc2ccc(c1c[nH]cn1)cc2,CHEMBL151170_active,CP3A4,Active
+CCN(CCc1ccccc1)C(=O)c2ccccc2c4ccc(CN3C[C@H](C)N[C@H](C)C3)cc4,CHEMBL465289_active,CP3A4,Active
+Cc5cc4cc(NC(\N[C@H]2CCCCN(CC(=O)N1CCCC1)C2=O)=N/C(=O)c3cccn(=O)c3)ccc4o5,CHEMBL565383_active,CP3A4,Active
+COc4ccc3cc2c1cc(OC)c(OC)cc1CC[n+]2cc3c4OC,CHEMBL274189_active,CP3A4,Active
+CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc3nc2cccnc2n3Cc4ccccc4,CHEMBL254497_active,CP3A4,Active
+CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc3nc2cccnc2n3CC(F)(F)C(F)(F)F,CHEMBL252632_active,CP3A4,Active

Actives/actives_table_CXCR4.csv

@@ -0,0 +1,41 @@
+SMILES,Molecule Name,Target Name,Type
+c1ccnc(c1)NCc2ccc(cc2)CNc3ccccn3,CHEMBL237830_active,CXCR4,Active
+c1cc(ccc1CN2CCCNCCNCCCNCC2)CN3CCCNCCNCCCNCC3,CHEMBL18442_active,CXCR4,Active
+c1cc2nc(c1)CCNCCN(CCNCC2)Cc3ccc(cc3)CN4CCNCCc5cccc(n5)CCNCC4,CHEMBL1202231_active,CXCR4,Active
+CC1(CN2C(=CSC2=N1)CS/C(=N\C3CCCCC3)/NC4CCCCC4)C,CHEMBL460491_active,CXCR4,Active
+CC1(CN2C(=CSC2=N1)CS/C(=N\C3CCCCCC3)/NC4CCCCCC4)C,CHEMBL518501_active,CXCR4,Active
+C1CCCC(CC1)N/C(=N/C2CCCCCC2)/SCC3=CSC4=NCCN34,CHEMBL508054_active,CXCR4,Active
+CN(C)CCCc1c2ccccc2cnc1CN(C)[C@H]3CCCc4c3nccc4,CHEMBL1096504_active,CXCR4,Active
+CC(C)N1CCC[C@@H](C1)Cn2c3ccccc3nc2CN(C)[C@H]4CCCc5c4nccc5,CHEMBL1092637_active,CXCR4,Active
+C1CCCC(CCC1)N/C(=N/C2CCCCCCC2)/SCC3=CSC4=NCCN34,CHEMBL454896_active,CXCR4,Active
+C1CCCC(CC1)N/C(=N/C2CCCCC2)/SCC3=CSC4=NCCN34,CHEMBL541728_active,CXCR4,Active
+Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=N#N,CHEMBL129_active,CXCR4,Active
+C1CCCC(CCC1)N/C(=N/C2CCCCC2)/SCC3=CSC4=NCCN34,CHEMBL460298_active,CXCR4,Active
+c1ccnc(c1)CNCc2ccc(cc2)CN3CCCNCCNCCCNCC3,CHEMBL477121_active,CXCR4,Active
+C1CCC(CC1)N/C(=N/C2CCCCC2)/SCC3=CSC4=NCCN34,CHEMBL452864_active,CXCR4,Active
+c1ccc2c(c1)[nH]c(n2)CN(CCCCN)C3CCCc4c3nccc4,CHEMBL1088913_active,CXCR4,Active
+C1CCC(CC1)/N=C(/NC2C3CC4CC(C3)CC2C4)\SCC5=CSC6=NCCN56,CHEMBL461359_active,CXCR4,Active
+CN(C)CC(=O)NCc1c2ccccc2cnc1CN(C)[C@H]3CCCc4c3nccc4,CHEMBL1094864_active,CXCR4,Active
+CN(Cc1nc2ccccc2n1CCCN)C3CCCc4c3nccc4,CHEMBL577268_active,CXCR4,Active
+c1ccc(c(c1)CN)CN(Cc2[nH]c3ccccc3n2)C4CCCc5c4nccc5,CHEMBL1093008_active,CXCR4,Active
+C1CCC(CC1)N/C(=N/C2CCCCC2)/SCC3=CSC4=NCCCN34,CHEMBL516630_active,CXCR4,Active
+c1cc(ccc1CN2CCCNCCNCCNCCC2)CN3CCCNCCNCCNCCC3,CHEMBL543895_active,CXCR4,Active
+c1ccc2c(c1)[nH]c(n2)CN(CCCN)C3CCCc4c3nccc4,CHEMBL1088912_active,CXCR4,Active
+CCCCCCN/C(=N/C1CCCCC1)/SCC2=CSC3=NCCN23,CHEMBL461358_active,CXCR4,Active
+c1ccc2c(c1)[nH]c(n2)CN(CCCCCCN)C3CCCc4c3nccc4,CHEMBL1088916_active,CXCR4,Active
+CN1CCC(CC1)n2c3ccccc3nc2CN(C)C4CCCc5c4nccc5,CHEMBL1091591_active,CXCR4,Active
+c1ccc2c(c1)[nH]c(n2)CN(C/C=C\CN)C3CCCc4c3nccc4,CHEMBL1089844_active,CXCR4,Active
+CN(C)CCCCN(Cc1[nH]c2ccccc2n1)C3CCCc4c3nccc4,CHEMBL1092301_active,CXCR4,Active
+c1cn(c(=O)nc1N)[C@H]2CC[C@H](O2)CO,CHEMBL853_active,CXCR4,Active
+c1ccc2c(c1)[nH]c(n2)CN(Cc3ccc(cc3)CN)C4CCCc5c4nccc5,CHEMBL1092324_active,CXCR4,Active
+c1ccc2c(c1)[nH]c(n2)CN(C/C=C/CN)C3CCCc4c3nccc4,CHEMBL1089845_active,CXCR4,Active
+C1CCC(CC1)/N=C(/NC2CCCC2)\SCC3=CSC4=NCCN34,CHEMBL460299_active,CXCR4,Active
+CNCCCCN(Cc1[nH]c2ccccc2n1)C3CCCc4c3nccc4,CHEMBL1092302_active,CXCR4,Active
+c1ccc2c(c1)[nH]c(n2)CN(Cc3ccc(cc3)CNCc4ccccn4)C5CCCc6c5nccc6,CHEMBL1089434_active,CXCR4,Active
+C1CCC(CC1)/N=C(/NC23CC4CC(C2)CC(C4)C3)\SCC5=CSC6=NCCN56,CHEMBL518041_active,CXCR4,Active
+CC(C)(C)C1CCC(CC1)N/C(=N/C2CCCCC2)/SCC3=CSC4=NCCN34,CHEMBL462588_active,CXCR4,Active
+c1ccc2c(c1)[nH]c(n2)CN(CCCCC#N)C3CCCc4c3nccc4,CHEMBL1092628_active,CXCR4,Active
+C1CCC(C1)N/C(=N/C2CCCC2)/SCC3=CSC4=NCCN34,CHEMBL454689_active,CXCR4,Active
+c1ccc2c(c1)[nH]c(n2)CN(CCCCCN)C3CCCc4c3nccc4,CHEMBL1092596_active,CXCR4,Active
+CN(C1CCCCC1)/C(=N/C2CCCCC2)/SCC3=CSC4=NCCN34,CHEMBL452868_active,CXCR4,Active
+c1ccc2c(c1)[nH]c(n2)CN(CC#CCN)C3CCCc4c3nccc4,CHEMBL1089846_active,CXCR4,Active

Actives/actives_table_FA7.csv

@@ -0,0 +1,115 @@
+SMILES,Molecule Name,Target Name,Type
+NC(=N)c4ccc3[nH]c(c2cc(Cl)cc(c1cccc(N)c1)c2O)nc3c4,CHEMBL73737_active,FA7,Active
+NC(=N)c4ccc3[nH]c(c2cc(C(CC(O)=O)C(O)=O)cc(c1cccc(N(=O)=O)c1)c2O)cc3c4,CHEMBL382879_active,FA7,Active
+NC(=O)NCc4ccc(O)c(c3cc(C(CC(O)=O)C(O)=O)cc(c2nc1cc(C(N)=N)ccc1[nH]2)c3O)c4,CHEMBL206387_active,FA7,Active
+Nc4[nH]ccc5nc(c3cc(C(O)=O)cc(c2cccc(CNC(=O)[C@@H](O)Cc1ccccc1)c2)c3O)cc45,CHEMBL386638_active,FA7,Active
+CC[C@@H](C)NC(=O)c3cc(N)cc(c1cnc(NC(C)C)c(=O)n1CC(=O)NCc2ccc(C(N)=N)cc2)c3,CHEMBL192738_active,FA7,Active
+CC(C)(C(O)=O)c5cc(c2cccc(CNC(=O)Nc1c(F)cccc1F)c2)c(O)c(c4cc3c(N)[nH]ccc3n4)c5,CHEMBL209946_active,FA7,Active
+NC(=N)c4ccc3[nH]c(c2cc(CC(O)=O)cc(c1cccc(N(=O)=O)c1)c2O)cc3c4,CHEMBL76325_active,FA7,Active
+COc3cc([C@@H](Nc1ccc(C(N)=N)cc1)C(=O)N[C@H](C(O)=O)c2ccccc2)ccc3OCc4ccccc4,CHEMBL178616_active,FA7,Active
+CC[C@@H](C)NC(=O)c3cc(N)cc(c1cnc(NC(C)C)c(=O)n1CC(=O)NCc2ccc(C(N)=N)cc2C(N)=O)c3,CHEMBL371815_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c4ccc(NC(=O)c3cccc(Oc2ccccc2)c3)cc4,CHEMBL429152_active,FA7,Active
+CC(CCc1ccccc1)Nc4c(F)c(Oc2cccc(C(N)=N)c2)nc(Oc3ccc(N(C)C)cc3C(O)=O)c4F,CHEMBL373187_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c3ccc(NC(=O)C2CCNCC2)cc3,CHEMBL339880_active,FA7,Active
+CC(C)c4ccc(Oc3nc(Oc1cccc(C(N)=N)c1)c(F)c(NC(C)CCc2ccccc2)c3F)c(C(O)=O)c4,CHEMBL193985_active,FA7,Active
+CC[C@H](C)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NCc2ccc(C(N)=N)cc2,CHEMBL526453_active,FA7,Active
+CC(C)(C(O)=O)c5cc(c2cccc(CNC(=O)[C@@H](O)Cc1ccccc1)c2)c(O)c(c4cc3c(N)[nH]ccc3n4)c5,CHEMBL386870_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c3ccc(N2CCOCC2)c(Br)c3,CHEMBL332753_active,FA7,Active
+NC(=N)c5ccc4[nH]c(c3cccc(c2cc(CNC(=O)N1CCOCC1)ccc2O)c3O)cc4c5,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)NCc2ccc(C(N)=N)cc2,CHEMBL506240_active,FA7,Active
+CC(C)CNC(=O)c3ccc(Oc2nc(Oc1cccc(C(N)=N)c1)c(F)c(N(C(C)C)C(C)C)c2F)c(C(O)=O)c3,CHEMBL205123_active,FA7,Active
+CC(C)(C(O)=O)c5cc(c2cccc(CNC(=O)Nc1ccc(C(O)=O)cc1)c2)c(O)c(c4cc3c(N)[nH]ccc3n4)c5,CHEMBL215436_active,FA7,Active
+NC(=N)c4ccc(CNC(=O)Cn3c(c1cc(N)cc(C(O)=O)c1)c(Cl)nc(NC2CCC2)c3=O)cc4,CHEMBL341487_active,FA7,Active
+COc3cccc(COc2ccc(C(C)NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)cc2)c3,CHEMBL435972_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c3ccc(C(=O)Nc2ccccc2)cc3,CHEMBL122548_active,FA7,Active
+Nc4cccc(c2c(Cl)nc(NC1CCC1)c(=O)n2CC(=O)NCc3ccccc3)c4,CHEMBL390662_active,FA7,Active
+Nc5ccc4[nH]c(c3cc(CC(O)=O)cc(c2cccc(CNC(=O)Nc1ccccc1)c2)c3O)cc4n5,CHEMBL204723_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c3ccc(OCc2cccc(Cl)c2)cc3,CHEMBL122599_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c3ccc2OCC(=O)Nc2c3,CHEMBL290334_active,FA7,Active
+C[C@H](NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c3ccc2ccccc2c3,CHEMBL126012_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c3ccc(NC(=O)c2cccc(C)c2)cc3,CHEMBL339200_active,FA7,Active
+C[C@H](NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c2cccc(Br)c2,CHEMBL35586_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c2ccc(C(F)(F)F)cc2C(F)(F)F,CHEMBL35754_active,FA7,Active
+CCOc2cc(C(Nc1ccc(C(N)=N)cc1)C(O)=O)ccc2OCc3ccccc3,CHEMBL198631_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c3ccc(N2CCOCC2)c(C(F)(F)F)c3,CHEMBL122916_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c3ccc(NC(=O)c2ccccc2)cc3,CHEMBL330943_active,FA7,Active
+CCCS(=O)(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(C(N)=N)cc1,CHEMBL523575_active,FA7,Active
+CC(C)N(C(C)C)c4c(F)c(Oc1cccc(C(N)=N)c1)nc(Oc3ccc(c2ccccc2)cc3C(O)=O)c4F,CHEMBL380534_active,FA7,Active
+NC(=N)c3ccc(NC(C(O)=O)c2cc(OC1CCOCC1)cc(C#C)c2)cc3,CHEMBL382278_active,FA7,Active
+CCOc3ccc(C(Nc1ccc(C(N)=N)cc1)C(=O)NCc2ccccc2)cc3OCC,CHEMBL360313_active,FA7,Active
+CC(C)N(C(C)C)c4c(F)c(Oc1cccc(C(N)=N)c1)nc(Oc3ccc(C(=O)NC2CCCC2)cc3C(O)=O)c4F,CHEMBL377280_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c4ccc(C(=O)Nc3cccc(Oc2ccccc2)c3)cc4,CHEMBL421426_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c3ccc(NC(=O)C2CC2)cc3,CHEMBL123336_active,FA7,Active
+CC(C)N(C(C)C)c4c(F)c(Oc1cccc(C(N)=N)c1)nc(Oc3ccc(c2cccc(C)c2)cc3C(O)=O)c4F,CHEMBL382572_active,FA7,Active
+NC(=N)c5ccc4[nH]c(c3cc(c1nn[nH]n1)cc(c2cccc(N(=O)=O)c2)c3O)cc4c5,CHEMBL73178_active,FA7,Active
+CC(C)Nc3ccc(c1cc(N)cc(N)c1)n(CC(=O)NCc2ccc(C(N)=N)cc2)c3=O,CHEMBL142205_active,FA7,Active
+Cc4cccc(NC(=O)Cc3cc(C(CC(O)=O)C(O)=O)cc(c2nc1cc(C(N)=N)ccc1[nH]2)c3O)c4,CHEMBL206232_active,FA7,Active
+CCc3cc(OC1CCOCC1)cc(C(Nc2ccc(C(N)=N)cc2)C(O)=O)c3,CHEMBL198637_active,FA7,Active
+COc2cc(C(Nc1ccc(C(N)=N)cc1)C(O)=O)ccc2OCc3ccccc3,CHEMBL199268_active,FA7,Active
+Nc5ccc4[nH]c(c3cc(CC(O)=O)cc(c2cccc(CNC(=O)Nc1cccnc1)c2)c3O)cc4n5,CHEMBL378366_active,FA7,Active
+NC(=N)c3ccc(NC(C(O)=O)c2cc(O[C@H]1CCOC1)cc(C#C)c2)cc3,CHEMBL198844_active,FA7,Active
+CC(C)N(C(C)C)c4c(F)c(Oc1cccc(C(N)=N)c1)nc(Oc3ccc(c2ccsc2)cc3C(O)=O)c4F,CHEMBL204654_active,FA7,Active
+C[C@H](NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c3ccc2OCCOc2c3,CHEMBL33705_active,FA7,Active
+CCCS(=O)(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(N)=N)cc1,CHEMBL498660_active,FA7,Active
+NC(=N)c4ccc(CNC(=O)Cn3c(c1cccc(N)c1)c(Cl)nc(NCCc2ccccc2)c3=O)cc4,CHEMBL132151_active,FA7,Active
+ON(Cc1ccccc1)C(=O)NCc5cccc(c4cccc(c3cc2c[nH]ccc2n3)c4O)c5,CHEMBL208951_active,FA7,Active
+CC(C)N(C(C)C)c4c(F)c(Oc1cccc(C(N)=N)c1)nc(Oc3ccc(Cc2ccccc2)cc3C(O)=O)c4F,CHEMBL204653_active,FA7,Active
+NC(=N)c4ccc3[nH]c(Cc2nc1ccccc1[nH]2)nc3c4,CHEMBL46148_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c3ccc(Oc2ccccc2)cc3,CHEMBL122854_active,FA7,Active
+COc3ccc(Oc2ccc(C(C)NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)cc2)cc3,CHEMBL332983_active,FA7,Active
+CC(C)CNC(=O)c3ccc(c1ccccc1C(=O)Nc2ccc(C(N)=N)cc2)c(C(O)=O)c3,CHEMBL224485_active,FA7,Active
+CCCNC(=O)c3ccc(Oc2nc(Oc1cccc(C(N)=N)c1)c(F)c(N(C(C)C)C(C)C)c2F)c(C(O)=O)c3,CHEMBL201853_active,FA7,Active
+CC(C)CCN(Cc2ccc1ccc(C(N)=N)cc1c2)C(=O)c3cccc4ccccc34,CHEMBL382064_active,FA7,Active
+CC(C)N(C(C)C)c4c(F)c(Oc1cccc(C(N)=N)c1)nc(Oc3ccc(c2ccccn2)cc3C(O)=O)c4F,CHEMBL383717_active,FA7,Active
+CCOc3cc(OC1CCC(O)CC1)cc(C(Nc2ccc(C(N)=N)cc2)C(O)=O)c3,CHEMBL383382_active,FA7,Active
+CC(C)Nc3ccc(c1cc(N)cc(C(O)=O)c1)n(CC(=O)NCc2ccc(C(N)=N)cc2)c3=O,CHEMBL140009_active,FA7,Active
+NC(=N)c5ccc4ccc(CN(CCCN1CCOCC1)C(=O)c2cccc3ccccc23)cc4c5,CHEMBL197563_active,FA7,Active
+CCOc3cc(C(Nc1ccc(C(N)=N)cc1)C(O)=O)cc(c2ccccc2)c3,CHEMBL199235_active,FA7,Active
+Oc3c(c2cccc(CNC(=O)Nc1ccsc1)c2)cccc3c5cc4c[nH]ccc4n5,CHEMBL377368_active,FA7,Active
+CCOc3cc(C(Nc1ccc(C(N)=N)cc1)C(=O)NCc2ccccc2)ccc3OCc4ccccc4,CHEMBL180857_active,FA7,Active
+COc5ccc(CCN(Cc2ccc1ccc(C(N)=N)cc1c2)C(=O)c3cccc4ccccc34)cc5OC,CHEMBL380813_active,FA7,Active
+NC(=N)NCCC[C@@H](CCl)NC(=O)[C@@H]2CCN3CC[C@@](N)(Cc1ccccc1)CN23,CHEMBL284436_active,FA7,Active
+CN1CCCC1CCN(Cc3ccc2ccc(C(N)=N)cc2c3)C(=O)c4cccc5ccccc45,CHEMBL194689_active,FA7,Active
+CNc3ccc(c1ccc(C(=O)N[C@@H](CC(C)C)C(O)=O)cc1C(O)=O)c(C(=O)Nc2cccc(C(N)=O)c2)c3,CHEMBL376806_active,FA7,Active
+Oc3c(c2cccc(CNC(=O)Nc1cccnc1)c2)cccc3c5cc4c[nH]ccc4n5,CHEMBL210633_active,FA7,Active
+Oc3c(c2cccc(CNC(=O)Nc1cccs1)c2)cccc3c5cc4c[nH]ccc4n5,CHEMBL206310_active,FA7,Active
+CC(C)N(C(C)C)c4c(F)c(Oc1cccc(C(N)=N)c1)nc(Oc3ccc(C(=O)NC2CC2)cc3C(O)=O)c4F,CHEMBL203668_active,FA7,Active
+CCOc3cc(OC1CCN(S(C)(=O)=O)CC1)cc(C(Nc2ccc(C(N)=N)cc2)C(O)=O)c3,CHEMBL199277_active,FA7,Active
+NC(=N)c4ccc(CNC(=O)Cn3c(c1ccccc1)c(Cl)nc(NCCc2ccccc2Cl)c3=O)cc4,CHEMBL130346_active,FA7,Active
+CCOc2cc(OCC)cc(C(Nc1ccc(C(N)=N)cc1)C(O)=O)c2,CHEMBL199271_active,FA7,Active
+CC(C)N(C(C)C)c4c(F)c(Oc1cccc(C(N)=N)c1)nc(Oc3ccc(c2ccncc2)cc3C(O)=O)c4F,CHEMBL204858_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c3ccc(Cc2ccccc2)cc3,CHEMBL122151_active,FA7,Active
+NC(=N)c5ccc4ccc(CN(CCc1ccc(F)cc1)C(=O)c2cccc3ccccc23)cc4c5,CHEMBL372847_active,FA7,Active
+NC(=N)c5ccc4ccc(CN(CCc1ccccn1)C(=O)c2cccc3ccccc23)cc4c5,CHEMBL195032_active,FA7,Active
+NC(=N)NCCC[C@H](NC(=O)[C@@H]3CCC2CC[C@@](N)(Cc1ccccc1)CN23)C(=O)c5nc4ccccc4s5,CHEMBL27852_active,FA7,Active
+N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@H](CCl)CCCN=C(N)N,CHEMBL265315_active,FA7,Active
+NC(=N)c5ccc4ccc(CN(CCCc1ccccc1)C(=O)c2cccc3ccccc23)cc4c5,CHEMBL195238_active,FA7,Active
+OCC(C(=O)NCc4cccc(c3cccc(c2cc1c[nH]ccc1n2)c3O)c4)c5ccccc5,CHEMBL379809_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c3cccc(OCc2ccccc2)c3,CHEMBL338641_active,FA7,Active
+Oc3c(c2cccc(CNC(=O)NCCc1ccccc1)c2)cccc3c5cc4c[nH]ccc4n5,CHEMBL208702_active,FA7,Active
+NC(=N)NCCC[C@H](NC(=O)[C@@H]2CCN3CC[C@@](N)(Cc1ccccc1)CN23)C(=O)c5nc4ccccc4s5,CHEMBL282830_active,FA7,Active
+NC(=N)c5ccc4ccc(CN(CCC[n+]1cc[nH]c1)C(=O)c2cccc3ccccc23)cc4c5,CHEMBL196182_active,FA7,Active
+CC(C)N(C(C)C)c4c(F)c(Oc1cccc(C(N)=N)c1)nc(Oc3ccc(c2ncccn2)cc3C(O)=O)c4F,CHEMBL204602_active,FA7,Active
+Nc4ccc3[nH]c(c2cc(CC(O)=O)cc(c1cccc(N(=O)=O)c1)c2O)cc3n4,CHEMBL377956_active,FA7,Active
+NC(=N)c5ccc4ccc(CN(CCc1c[nH]cn1)C(=O)c2cccc3ccccc23)cc4c5,CHEMBL195314_active,FA7,Active
+CCCCCNC(=O)NCc4cccc(c3cccc(c2cc1c[nH]ccc1n2)c3O)c4,CHEMBL208701_active,FA7,Active
+CC(C)Nc3ccc(c1cccc(N)c1)c(CC(=O)NCc2ccc(C(N)=N)cc2)c3F,CHEMBL125781_active,FA7,Active
+Oc3c(c2cccc(CNC(=O)NCCc1cccs1)c2)cccc3c5cc4c[nH]ccc4n5,CHEMBL208670_active,FA7,Active
+COc3ccc(C(Nc1ccc(C(N)=N)cc1)C(=O)NCc2ccccc2)cc3OC,CHEMBL179983_active,FA7,Active
+CC[C@@H]2CC(C(=O)NCc1ccc(C(N)=N)cc1)N4[C@@H]2[C@@H](OC)C[C@@](N)(Cc3ccccc3)C4=O,CHEMBL542435_active,FA7,Active
+NC(=N)c4ccc3[nH]c(c2nc1ccccc1[nH]2)nc3c4,CHEMBL202010_active,FA7,Active
+CC(NC(=O)CNC(=O)Nc1ccc(C(N)=N)c(F)c1)c3ccc2OCC(=O)Nc2c3,CHEMBL177450_active,FA7,Active
+CCOc3cc(OC1CCN(C)CC1)cc(C(Nc2ccc(C(N)=N)cc2)C(O)=O)c3,CHEMBL199211_active,FA7,Active
+NC(=N)c5ccc4[nH]c(c3cc(CC(O)=O)cc(c2cccc(c1nn[nH]n1)c2)c3O)cc4c5,CHEMBL430990_active,FA7,Active
+NC(=N)c4ccc(CNC(=O)Cc2c(F)c(NCc1ccccc1)ccc2c3cccc(N)c3)cc4,CHEMBL137487_active,FA7,Active
+CCOc3cc(C(Nc1ccc(C(N)=N)cc1)C(O)=O)cc(c2cccnc2)c3,CHEMBL199236_active,FA7,Active
+CO[C@H]3C[C@@](O)(Cc1ccccc1)C(=O)N4C(C(=O)NCc2ccc(C(N)=N)cc2)CC[C@@H]34,CHEMBL542434_active,FA7,Active
+NC(=N)c4ccc3[nH]c(c2cc(C(CC(O)=O)C(O)=O)cc(c1cccnc1)c2O)nc3c4,CHEMBL204228_active,FA7,Active
+OCC(C(=O)NCc4cccc(c3cccc(c2cc1c[nH]ccc1n2)c3O)c4)c5cccnc5,CHEMBL207393_active,FA7,Active
+CC1CCCCN1CCCN(Cc3ccc2ccc(C(N)=N)cc2c3)C(=O)c4cccc5ccccc45,CHEMBL197032_active,FA7,Active
+NC(=N)c3ccc(NC(=O)NCC(=O)NC(c1ccccc1)c2ccccc2)cc3,CHEMBL441030_active,FA7,Active
+NC(=N)c4ccc(CNC(=O)Cn3c(c1ccccc1)c(Cl)nc(NCc2ccccc2)c3=O)cc4,CHEMBL133623_active,FA7,Active
+CC(C)CCN(Cc2ccc1ccc(C(N)=N)cc1c2)C(=O)c4ccc3ccccc3c4,CHEMBL193745_active,FA7,Active
+NC(=O)NCc4cccc(c3cccc(c2cc1c[nH]ccc1n2)c3O)c4,CHEMBL209022_active,FA7,Active
+OC(C(=O)NCc4cccc(c3cccc(c2cc1c[nH]ccc1n2)c3O)c4)c5ccccc5,CHEMBL378108_active,FA7,Active
+NC(=N)c3ccc2[nH]c(c1c[nH]cn1)nc2c3,CHEMBL202433_active,FA7,Active

Actives/actives_table_FABP4.csv

@@ -0,0 +1,48 @@
+SMILES,Molecule Name,Target Name,Type
+c1ccc(cc1)c2c(n(c(n2)c3ccccc3c4cccc(c4)OCC(=O)O)CCF)c5ccccc5,CHEMBL397385_active,FABP4,Active
+CCn1c(c(nc1c2ccccc2c3cccc(c3)OCC(=O)O)c4ccccc4)c5ccccc5,CHEMBL245284_active,FABP4,Active
+Cn1c(c(nc1c2ccccc2c3cccc(c3)OCC(=O)O)c4ccccc4)c5ccccc5,CHEMBL396698_active,FABP4,Active
+CCc1c(c(nn1c2ccccc2c3cccc(c3)OCC(=O)O)c4ccccc4)c5ccccc5,CHEMBL247920_active,FABP4,Active
+[3H]c1c(ccc(c1Cl)COc2cccc(c2OCc3ccc(c(c3Cl)[3H])Cl)C(=O)O)Cl,CHEMBL247298_active,FABP4,Active
+c1ccc(c(c1)COc2cccc(c2OCc3ccccc3Cl)C(=O)C(=O)O)Cl,CHEMBL378181_active,FABP4,Active
+c1ccc(c(c1)COc2cccc(c2OCc3ccccc3Cl)[C@@H](C(=O)O)O)Cl,CHEMBL378857_active,FABP4,Active
+Cn1c(c(nc1c2ccccc2c3cccc(c3)NCC(=O)O)c4ccccc4)c5ccccc5,CHEMBL245282_active,FABP4,Active
+CCn1c(c(nc1c2ccccc2c3cccc(c3)NCC(=O)O)c4ccccc4)c5ccccc5,CHEMBL245653_active,FABP4,Active
+CCc1c(c(oc1c2ccccc2c3cccc(c3)OCC(=O)O)c4ccccc4)c5ccccc5,CHEMBL247529_active,FABP4,Active
+c1ccc(cc1)c2c(oc(n2)c3ccccc3c4cccc(c4)OCC(=O)O)c5ccccc5,CHEMBL126078_active,FABP4,Active
+c1ccc(cc1)c2c(nc([nH]2)c3ccccc3c4cccc(c4)OCC(=O)O)c5ccccc5,CHEMBL248144_active,FABP4,Active
+c1ccc(cc1)c2cc([nH]c2c3ccccc3)c4ccccc4c5cccc(c5)OCC(=O)O,CHEMBL394966_active,FABP4,Active
+c1ccc(c(c1)COc2cccc(c2OCc3ccccc3Cl)CC(=O)O)Cl,CHEMBL212860_active,FABP4,Active
+c1ccc(cc1)c2c(nc([nH]2)c3ccccc3c4cccc(c4)NCC(=O)O)c5ccccc5,CHEMBL248145_active,FABP4,Active
+CCc1c(c(nn1c2ccccc2c3cccc(c3)C(C(=O)O)O)c4ccccc4)c5ccccc5,CHEMBL248120_active,FABP4,Active
+c1ccc(cc1)c2cc(oc2c3ccccc3)c4ccccc4c5cccc(c5)OCC(=O)O,CHEMBL246902_active,FABP4,Active
+c1ccc(c(c1)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCCC3)C(F)(F)F,CHEMBL460750_active,FABP4,Active
+COC(c1cccc(c1OCc2ccccc2Cl)OCc3ccccc3Cl)C(=O)O,CHEMBL437489_active,FABP4,Active
+c1ccc(cc1)c2c(oc(n2)c3ccccc3OCCCCC(=O)O)c4ccccc4,CHEMBL116533_active,FABP4,Active
+c1cc(cc(c1)C(=O)N)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCCC3,CHEMBL516023_active,FABP4,Active
+c1ccc(cc1)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCCC3,CHEMBL514969_active,FABP4,Active
+c1ccc(c(c1)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCCC3)C(=O)N,CHEMBL474944_active,FABP4,Active
+CC(C)Cn1c(c(nc1c2ccccc2c3cccc(c3)NCC(=O)O)c4ccccc4)c5ccccc5,CHEMBL245857_active,FABP4,Active
+c1ccc(cc1)Nc2cccc3c2c(ccc3)S(=O)(=O)O,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
+c1ccc(c(c1)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCC3)F,CHEMBL474743_active,FABP4,Active
+c1cc(cc(c1)F)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCC3,CHEMBL474744_active,FABP4,Active
+c1ccc(c(c1)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCC3)C(F)(F)F,CHEMBL474942_active,FABP4,Active
+CCCn1c2c(c3c1c(ccc3)C(=O)O)CCCCC2,CHEMBL516469_active,FABP4,Active
+COc1cccc(c1)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCC3,CHEMBL514666_active,FABP4,Active
+c1ccc2c(c1)c3ccccc3n2CCCC(=O)O,CHEMBL185595_active,FABP4,Active
+c1ccc(cc1)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCC3,CHEMBL452596_active,FABP4,Active
+COc1ccc(cc1)CSc2nc(cc(n2)O)C(F)(F)F,CHEMBL184136_active,FABP4,Active
+COc1ccccc1Cn2c3c(c4c2c(ccc4)C(=O)O)CCCC3,CHEMBL475549_active,FABP4,Active
+CCc1c(c(nn1c2ccccc2c3cccc(c3)C(=O)O)c4ccccc4)c5ccccc5,CHEMBL394440_active,FABP4,Active
+COC(=O)c1c(cc(s1)c2cccs2)NC(=O)/C=C/C(=O)O,CHEMBL1077990_active,FABP4,Active
+CCCn1c2c(c3c1c(ccc3)C(=O)O)CCCC2,CHEMBL501361_active,FABP4,Active
+c1ccc(c(c1)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCCC3)F,CHEMBL518180_active,FABP4,Active
+c1cc(cc(c1)F)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCCC3,CHEMBL460749_active,FABP4,Active
+c1ccc(cc1)Cn2c3cc(ccc3c4c2CCCC4)C(=O)O,CHEMBL459901_active,FABP4,Active
+c1cc2c3c(n(c2c(c1)C(=O)O)Cc4ccc(cc4)F)CCCCC3,CHEMBL518181_active,FABP4,Active
+c1ccc2c(c1)c3ccccc3n2CCCCC(=O)O,CHEMBL184795_active,FABP4,Active
+c1cc2c3c(n(c2c(c1)C(=O)O)Cc4ccc(cc4)F)CCCC3,CHEMBL515905_active,FABP4,Active
+c1ccc(cc1)Cn2c3c(c4c2c(ccc4)C(=O)O)CCC3,CHEMBL459902_active,FABP4,Active

Actives/actives_table_FPPS.csv

@@ -0,0 +1,86 @@
+SMILES,Molecule Name,Target Name,Type
+c1cn(cn1)CC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL924_active,FPPS,Active
+c1cc(cnc1)CC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL923_active,FPPS,Active
+c1ccnc(c1)CC(O)(P(=O)(O)O)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
+C1CCNC(C1)CC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL259729_active,FPPS,Active
+c1ccnc(c1)NC(P(=O)(O)O)P(=O)(O)O,CHEMBL291736_active,FPPS,Active
+c1ccnc(c1)NCC(P(=O)(O)O)P(=O)(O)O,CHEMBL294192_active,FPPS,Active
+c1ccn2c(c1)ncc2CC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL319144_active,FPPS,Active
+C1CCNC(C1)CC(P(=O)(O)O)P(=O)(O)O,CHEMBL406820_active,FPPS,Active
+c1ccc(c(c1)CC(O)(P(=O)(O)O)P(=O)(O)O)N,CHEMBL414849_active,FPPS,Active
+CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL997_active,FPPS,Active
+C[n+]1cccc(c1)CC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL99553_active,FPPS,Active
+c1ccnc(c1)CC(P(=O)(O)O)P(=O)(O)O,CHEMBL99369_active,FPPS,Active
+c1cc(cnc1)CC(P(=O)(O)O)P(=O)(O)O,CHEMBL98110_active,FPPS,Active
+c1cn(cn1)CC(P(=O)(O)O)P(=O)(O)O,CHEMBL446734_active,FPPS,Active
+c1c[n+](c[nH]1)CC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL340034_active,FPPS,Active
+C1CCC(CC1)NC(P(=O)(O)O)P(=O)(O)O,CHEMBL56253_active,FPPS,Active
+Cc1cccnc1NC(P(=O)(C)O)P(=O)(O)O,CHEMBL100154_active,FPPS,Active
+c1cc(cnc1)NC(P(=O)(O)O)P(=O)(O)O,CHEMBL301065_active,FPPS,Active
+c1ccc2c(c1)ncn2CC(P(=O)(O)O)P(=O)(O)O,CHEMBL457423_active,FPPS,Active
+c1cc(cnc1)CC(F)(P(=O)(O)O)P(=O)(O)O,CHEMBL437758_active,FPPS,Active
+Cc1ccnc(c1)NC(P(=O)(O)O)P(=O)(O)O,CHEMBL55557_active,FPPS,Active
+CCCCNC(P(=O)(O)O)P(=O)(O)O,CHEMBL55608_active,FPPS,Active
+C1CCCC(CC1)NC(P(=O)(O)O)P(=O)(O)O,CHEMBL53950_active,FPPS,Active
+c1cc(ncc1Cl)NC(P(=O)(O)O)P(=O)(O)O,CHEMBL54714_active,FPPS,Active
+c1ccc(cc1)CCCCNCCC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL55464_active,FPPS,Active
+c1cnc([nH]1)SCC(P(=O)(O)O)P(=O)(O)O,CHEMBL504429_active,FPPS,Active
+c1c(nc[nH]1)CC(O)(P(=O)(O)O)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
+c1cnccc1NCC(P(=O)(O)O)P(=O)(O)O,CHEMBL294191_active,FPPS,Active
+c1ccc2c(c1)ccnc2NC(P(=O)(O)O)P(=O)(O)O,CHEMBL291727_active,FPPS,Active
+c1ccc(cc1)OCCCNCCC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL316844_active,FPPS,Active
+C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN,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
+C(CCN)CC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL298771_active,FPPS,Active
+C1CCCN(CC1)C(P(=O)(O)O)P(=O)(O)O,CHEMBL54472_active,FPPS,Active
+C1CCC(C1)NC(P(=O)(O)O)P(=O)(O)O,CHEMBL58830_active,FPPS,Active
+C(CN)C(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL834_active,FPPS,Active
+C(CCC(O)(P(=O)(O)O)P(=O)(O)O)CCN,CHEMBL55214_active,FPPS,Active
+CC(C)CNC(P(=O)(O)O)P(=O)(O)O,CHEMBL294478_active,FPPS,Active
+c1cc(cnc1)CCC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL293522_active,FPPS,Active
+CCCCCCCCCNC(P(=O)(O)O)P(=O)(O)O,CHEMBL417549_active,FPPS,Active
+c1cc(cnc1)CC(P(=O)(O)O)(P(=O)(O)O)Cl,CHEMBL394758_active,FPPS,Active
+CC(CC(O)(P(=O)(O)O)P(=O)(O)O)N,CHEMBL55358_active,FPPS,Active
+CCCCCC(C)NC(P(=O)(O)O)P(=O)(O)O,CHEMBL54480_active,FPPS,Active
+Cc1cccc(n1)NC(P(=O)(O)O)P(=O)(O)O,CHEMBL55959_active,FPPS,Active
+c1cnccc1CC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL55886_active,FPPS,Active
+c1cc(ncc1Br)NC(P(=O)(O)O)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(n1)NC(P(=O)(O)O)P(=O)(O)O,CHEMBL293116_active,FPPS,Active
+CCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL54004_active,FPPS,Active
+C1CCCC(CCC1)NC(P(=O)(O)O)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
+C1CCN(CC1)C(P(=O)(O)O)P(=O)(O)O,CHEMBL52137_active,FPPS,Active
+c1ccc(cc1)CC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL56556_active,FPPS,Active
+C1CC(C1)NC(P(=O)(O)O)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
+c1cc(cnc1)CC(P(=O)(O)O)(P(=O)(O)O)Br,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
+c1c2c(ncn1)n(cn2)CC(P(=O)(O)O)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
+c1cncc2c1CCC2C(O)(P(=O)(O)O)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
+c1nc2c(c(n1)Cl)ncn2CC(P(=O)(O)O)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

Actives/actives_table_GCR.csv

@@ -0,0 +1,259 @@
+SMILES,Molecule Name,Target Name,Type
+CC#C[C@]5(O)CC[C@H]4[C@@H]2CCC1=CC(=O)CCC1=C2[C@@H](c3ccc(N(C)C)cc3)C[C@]45C,CHEMBL1201025_active,GCR,Active
+C[C@@H]4C[C@H]3[C@@H]2C[C@H](F)C1=CC(=O)C=C[C@]1(C)[C@@]2(F)[C@@H](O)C[C@]3(C)[C@@]4(OC(=O)c5ccco5)C(=O)SCF,CHEMBL1676_active,GCR,Active
+CCN(CC(O)(CNc2cccc3n(c1ccc(F)cc1)ncc23)C(F)(F)F)C(=O)c4c(Cl)cccc4Cl,CHEMBL551816_active,GCR,Active
+Oc4ccc2c(CC[C@@H]1C[C@@](O)(C#CCl)CC[C@]12Cc3ccccc3)c4,CHEMBL77779_active,GCR,Active
+CC#C[C@]5(O)CCC4C3CCC1=CC(=O)CC[C@]1(Cc2ccc(C)cc2)C3=CC[C@@]45C,CHEMBL78704_active,GCR,Active
+COc4c(O)ccc5o\c(=C/c1ccc(F)cc1\C=N\O)c3C2C(NC(C)(C)C=C2C)C=Cc3c45,CHEMBL232390_active,GCR,Active
+CO/N=C(\C)c1ccsc1\C=c4/oc2ccc(O)c(OC)c2c5ccc3NC(C)(C)C=C(C)c3c45,CHEMBL397920_active,GCR,Active
+COc5c(O)ccc6o\c(=C/c1sccc1C(=O)N2CCCCC2)c4C3C(NC(C)(C)C=C3C)C=Cc4c56,CHEMBL232573_active,GCR,Active
+COc5c(O)ccc6o\c(=C/c2cc(F)cc1COCOc12)c4C3C(NC(C)(C)C=C3C)C=Cc4c56,CHEMBL232376_active,GCR,Active
+C[C@@H]4C[C@H]3[C@@H]2CCC1=CC(=O)C=C[C@]1(C)[C@@]2(F)[C@@H](O)C[C@]3(C)[C@@]4(O)C(=O)CO,CHEMBL384467_active,GCR,Active
+CC3CC(C)(C)Nc4c(C)cc(c1cccc2cc[nH]c12)c(Cl)c34,CHEMBL258191_active,GCR,Active
+COc5c(O)ccc6o\c(=C/c1sccc1C(=O)N2CCCCC2)c4c3C(C)=CC(C)(C)Nc3ccc4c56,CHEMBL243455_active,GCR,Active
+COCCOC[C@@]23CN(S(=O)(=O)c1ccc(C)cc1)CCC2=Cc4c(C3)cnn4c5ccc(F)cc5,CHEMBL270668_active,GCR,Active
+COc5c(O)ccc6o\c(=C/c1sccc1C(=O)C2CCCCC2)c4c3C(C)=CC(C)(C)Nc3ccc4c56,CHEMBL243657_active,GCR,Active
+COc5c(O)ccc6o\c(=C/c2cccc(c1ccsc1)c2)c4C3C(NC(C)(C)C=C3C)C=Cc4c56,CHEMBL231974_active,GCR,Active
+CC3=CC(C)(C)Nc4ccc2c(C(CC=C)Oc1ccc(O)c(Cl)c12)c34,CHEMBL273658_active,GCR,Active
+Fc6ccc(n5ncc4C[C@]3(CN1CCOCC1)CN(S(=O)(=O)c2ccccc2)CCC3=Cc45)cc6,CHEMBL257461_active,GCR,Active
+COc4c(O)ccc5o\c(=C/c1cccc(C)n1)c3C2C(NC(C)(C)C=C2C)C=Cc3c45,CHEMBL232762_active,GCR,Active
+COc5c(O)ccc6o\c(=C/c2cccc(c1cccnc1)c2)c4C3C(NC(C)(C)C=C3C)C=Cc4c56,CHEMBL231975_active,GCR,Active
+COc6ccc(c5ccc([C@H]4C[C@@]1(C)[C@@H](CC[C@@]1(O)C#CC)[C@@H]3CCC2=CC(=O)CCC2=C34)cc5)cc6,CHEMBL220955_active,GCR,Active
+CCCCC(O)[C@H]1CCCC2=Cc3c(C[C@]12C)cnn3c4ccc(F)cc4,CHEMBL186683_active,GCR,Active
+C[C@](O)([C@H]1CCCC2=Cc3c(C[C@]12C)cnn3c4ccc(F)cc4)c5ccsc5,CHEMBL310570_active,GCR,Active
+Fc6ccc(n5ncc4C[C@]3(CN1CCCCC1)CN(S(=O)(=O)c2ccccc2)CCC3=Cc45)cc6,CHEMBL409835_active,GCR,Active
+CC(=O)O[C@]5(C(C)=O)CCC4C3C=C(Cl)C2=CC(=O)[C@@H]1CC1[C@]2(C)C3CC[C@@]45C,CHEMBL361245_active,GCR,Active
+COc5c(O)ccc6o\c(=C/c1ccc(F)cc1C(=O)N2CCCCC2)c4C3C(NC(C)(C)C=C3C)C=Cc4c56,CHEMBL231967_active,GCR,Active
+C[C@@]3(C(=O)Nc1nccs1)CC5(C#N)c2ccccc2C3c4ccccc45,CHEMBL473801_active,GCR,Active
+COc3cccc4OC(c1cccc(C)c1)c2cc(NS(C)(=O)=O)ccc2c34,CHEMBL294800_active,GCR,Active
+C[C@](O)([C@H]3CCCC4=Cc2c(c1ccc(F)cc1)ncn2C[C@]34C)c5ccccc5,CHEMBL569544_active,GCR,Active
+C[C@](O)([C@H]3CCCC4=Cc2c(c1ccc(F)cc1)ncn2C[C@]34C)c5ccsc5,CHEMBL569044_active,GCR,Active
+CC(C)(C)c6ccc(S(=O)(=O)N3CCC1=Cc4c(C[C@]1(CN2CCCC2)C3)cnn4c5ccc(F)cc5)cc6,CHEMBL429913_active,GCR,Active
+C[C@]34Cc2cnn(c1ccc(F)cc1)c2C=C3CCCC45O[C@H](C=C)[C@@H](C=C)O5,CHEMBL382102_active,GCR,Active
+COc4cccc5OC(c1cc(Cl)cc(Cl)c1)c3c(ccc2NC(C)(C)C=C(C)c23)c45,CHEMBL419158_active,GCR,Active
+CC(C)(C)c6ccc(S(=O)(=O)N3CCC1=Cc4c(CC1(Cc2ccc(F)cc2)C3)cnn4c5ccc(F)cc5)cc6,CHEMBL270588_active,GCR,Active
+CC3(C(=O)Nc1nncs1)CC5(C)c2ccccc2C3c4ccccc45,CHEMBL514630_active,GCR,Active
+C[C@H]4C[C@H]3[C@@H]2CCC1=CC(=O)C=C[C@]1(C)[C@@]2(F)[C@@H](O)C[C@]3(C)[C@@]4(OC(=O)N[C@@H](C)c5ccccc5)C(=O)CO,CHEMBL500897_active,GCR,Active
+CC[C@@]24C[C@H](O)[C@H](c1ccccc1)C[C@H]2CCc3cc(O)ccc34,CHEMBL469944_active,GCR,Active
+CC6(C)O[C@@H]4CC3C2C[C@H](F)C1=CC(=O)C=C[C@]1(C)[C@@]2(F)[C@@H](O)C[C@]3(C)[C@]4(S[C@@H]5CCOC5=O)O6,CHEMBL158091_active,GCR,Active
+CC(C)(C)c6ccc(S(=O)(=O)N3CCC1=Cc4c(C[C@]1(CN2CCC2)C3)cnn4c5ccc(F)cc5)cc6,CHEMBL403179_active,GCR,Active
+C[C@]34Cc2cnn(c1ccc(F)cc1)c2C=C3CCC[C@@H]4[C@@H](O)CCC5CC5,CHEMBL312399_active,GCR,Active
+COc4c(O)ccc5o\c(=C/c1oc(C)cc1C(=O)N(C)C)c3C2C(NC(C)(C)C=C2C)C=Cc3c45,CHEMBL392091_active,GCR,Active
+CC#C[C@]6(O)CC[C@H]5[C@@H]2CCC1=CC(=O)CCC1=C2[C@@H](c4ccc(Oc3ccccc3)cc4)C[C@@]56C,CHEMBL222515_active,GCR,Active
+CC[C@@]25C[C@H](O)[C@](O)(c1ccccc1)C[C@H]2CCc4cc(OCc3cccnc3C)ccc45,CHEMBL470783_active,GCR,Active
+CCC[C@@]13CC[C@](O)(C#CC)C[C@H]1CCc2cc(O)ccc23,CHEMBL510216_active,GCR,Active
+Cc5ccc([C@@](C)(O)[C@H]3CCCC4=Cc2c(c1ccc(F)cc1)ncn2C[C@]34C)s5,CHEMBL572329_active,GCR,Active
+CCC4(CC(O)(CNC(=O)c2cnn(c1ccccc1)c2N)C(F)(F)F)CCCc3ccccc34,CHEMBL394168_active,GCR,Active
+CS[C@@]15OC(C)(C)O[C@@H]1CC4C3CCC2=CC(=O)C=C[C@]2(C)[C@@]3(F)[C@@H](O)C[C@@]45C,CHEMBL357651_active,GCR,Active
+C[C@]34Cc2cnn(c1ccc(F)cc1)c2C=C3CCC[C@@H]4C(O)c5ccc(F)cc5,CHEMBL184109_active,GCR,Active
+CC3CC(C)(C)Nc4c(C)cc(c1cccc2[nH]ccc12)c(Cl)c34,CHEMBL258193_active,GCR,Active
+CC#C[C@]6(O)CC[C@H]5[C@@H]2CCC1=CC(=O)CCC1=C2[C@@H](c4ccc(N(C)Cc3ccc(CC(O)=O)cc3)cc4)C[C@@]56C,CHEMBL440227_active,GCR,Active
+COc5c(O)ccc6o\c(=C/c2cccc(Oc1ccccc1)c2)c4C3C(NC(C)(C)C=C3C)C=Cc4c56,CHEMBL231772_active,GCR,Active
+C[C@@](O)(C1CCCCC1)[C@H]4CCCC5=Cc3c(c2ccc(F)cc2)ncn3C[C@]45C,CHEMBL572212_active,GCR,Active
+CC(C)(C)c5ccc(S(=O)(=O)N4CCC1=CC(=O)CCC1(Cc3ccc(c2ccncc2)cc3)C4)cc5,CHEMBL246834_active,GCR,Active
+C[C@](O)([C@H]3CCCC4=Cc2c(c1ccc(F)cc1)ncn2C[C@]34C)c5cccnc5,CHEMBL583625_active,GCR,Active
+C[C@](O)([C@H]3CCCC4=Cc2c(c1ccc(F)cc1)ncn2C[C@]34C)c5ccncc5,CHEMBL566823_active,GCR,Active
+C[C@@](O)(C1CCOCC1)[C@H]4CCCC5=Cc3c(c2ccc(F)cc2)ncn3C[C@]45C,CHEMBL572355_active,GCR,Active
+CC#C[C@@]5(O)CC[C@]4(Cc1ccccc1)[C@H](CCc3cc(C(=O)NCc2ccncc2)ccc34)C5,CHEMBL1090477_active,GCR,Active
+CCN(C[C@](O)(CNC(=O)c2cnn(c1ccc(F)cc1)c2N)C(F)(F)F)C(=O)c3c(Cl)cccc3Cl,CHEMBL455662_active,GCR,Active
+COc4cccc5OC(C1CCCC1)c3c(ccc2NC(C)(C)C=C(C)c23)c45,CHEMBL337112_active,GCR,Active
+C[C@@H]5CC(C)(C)O[C@@]2(CCC1=Cc3c(C[C@@]12C)cnn3c4ccc(F)cc4)O5,CHEMBL195967_active,GCR,Active
+C[C@]34Cc2cnn(c1ccc(F)cc1)c2C=C3CC[C@@H]4[C@H](O)c5ccsc5,CHEMBL411825_active,GCR,Active
+Cc1c(NS(C)(=O)=O)cccc1N(Cc2ccccc2)Cc4ccc(Oc3ccc(OCC(O)=O)cc3)cc4,CHEMBL190225_active,GCR,Active
+CCC[C@@H]5O[C@@H]4CC3C2CCC1=CC(=O)CC[C@]1(C)[C@@]2(F)[C@@H](O)C[C@]3(C)[C@]4(SC)O5,CHEMBL344763_active,GCR,Active
+CC#C[C@]6(O)CC[C@H]5[C@@H]2CCC1=CC(=O)CCC1=C2[C@@H](c4ccc(N(C)C[C@@H]3C[C@@H](O)CC(=O)O3)cc4)C[C@@]56C,CHEMBL182961_active,GCR,Active
+COc5c(O)ccc6o\c(=C/c2cccc(c1ccccc1)c2)c4C3C(NC(C)(C)C=C3C)C=Cc4c56,CHEMBL231770_active,GCR,Active
+CC[C@@]14CC[C@](O)(C#CC)C[C@H]1CCc3cc(OCc2cccnc2C)ccc34,CHEMBL457036_active,GCR,Active
+COc4c(O)ccc5o\c(=C/c1cccc(C)c1F)c3c2C(C)=CC(C)(C)Nc2ccc3c45,CHEMBL259820_active,GCR,Active
+C[C@]34Cc2cnn(c1ccc(F)cc1)c2C=C3CCC[C@@H]4C(O)c6ccc5ccccc5c6,CHEMBL186948_active,GCR,Active
+Fc6ccc(CC23CN(Cc1ccccc1)CCC2=Cc4c(C3)cnn4c5ccc(F)cc5)cc6,CHEMBL271263_active,GCR,Active
+CCN(CC(O)(CNc2cccc3n(c1ccccc1)ncc23)C(F)(F)F)S(=O)(=O)c4ccccc4,CHEMBL559547_active,GCR,Active
+C[C@@](O)(C1CC1)[C@H]4CCCC5=Cc3c(c2ccc(F)cc2)ncn3C[C@]45C,CHEMBL584522_active,GCR,Active
+C[C@]34Cc2cnn(c1ccc(F)cc1)c2C=C3CCC[C@@H]4[C@@H](O)c5ccoc5,CHEMBL371376_active,GCR,Active
+C/C=C/[C@H]5OC2(CCC1=Cc3c(C[C@@]12C)cnn3c4ccc(F)cc4)O[C@@H]5\C=C\C,CHEMBL444286_active,GCR,Active
+CC#C[C@]6(O)CC[C@H]5[C@@H]2CCC1=CC(=O)CCC1=C2[C@@H](c4ccc(N(C)CC(=O)Nc3ccc(C(O)=O)cc3)cc4)C[C@@]56C,CHEMBL437166_active,GCR,Active
+C[C@]34Cc2cnn(c1ccc(F)cc1)c2C=C3CCC[C@@H]4[C@@H](O)Cc5ccc(F)cc5,CHEMBL82546_active,GCR,Active
+Cc3noc(=O)c4ccc(NC(=O)C(O)(CC(C)(C)c2cccc1CCOc12)C(F)(F)F)cc34,CHEMBL216272_active,GCR,Active
+CC(C)(CC(O)(Cn1ccc(=O)c2ccccc12)C(F)(F)F)c3ccc(F)cc3O,CHEMBL219207_active,GCR,Active
+CC#C[C@]7(O)CC[C@H]6[C@@H]2CCC1=CC(=O)CCC1=C2[C@@H](c5ccc(P(=O)(c3ccccc3)c4ccccc4)cc5)C[C@@]67C,CHEMBL251303_active,GCR,Active
+C[C@]34Cc2cnn(c1ccc(F)cc1)c2C=C3CC[C@@H]4[C@@H](O)c5coc6ccccc56,CHEMBL236202_active,GCR,Active
+Fc6ccc(CC23CN(S(=O)(=O)Nc1ccccc1)CCC2=Cc4c(C3)cnn4c5ccc(F)cc5)cc6,CHEMBL403178_active,GCR,Active
+Nc5nc(N1CCNCC1)c4CCC3=C([C@@H]2CCCC[C@@H]2O3)c4n5,CHEMBL519240_active,GCR,Active
+CC[C@@]14CC[C@](O)(C#CC)C[C@H]1CCc3cc(OCc2ccncc2)ccc34,CHEMBL457035_active,GCR,Active
+C[C@](O)([C@H]3CCCC4=Cc2c(c1ccc(F)cc1)ncn2C[C@]34C)c5nccs5,CHEMBL569290_active,GCR,Active
+C[C@]34Cc2cnn(c1ccc(F)cc1)c2C=C3CCC[C@@H]4C(O)CCc5ccccc5,CHEMBL186805_active,GCR,Active
+CCN(CC(O)(CNC(=O)c2cnn(c1ccc(F)cc1)c2N)C(F)(F)F)C(=O)c4ccc3[nH]ccc3c4,CHEMBL465919_active,GCR,Active
+CC6(C)O[C@@H]4CC3C2C[C@H](F)C1=CC(=O)C=C[C@]1(C)[C@@]2(F)[C@@H](O)C[C@]3(C)[C@]4(C(=O)CSC5CCOC5=O)O6,CHEMBL302366_active,GCR,Active
+C[C@H]4C[C@H]3[C@@H]2CCC1=CC(=O)C=C[C@]1(C)[C@@]2(F)[C@@H](O)C[C@]3(C)[C@@]4(OC(=O)NC5CCCCC5)C(=O)CO,CHEMBL503848_active,GCR,Active
+COc5c(O)ccc6o\c(=C/c1ccccc1c2ccccc2)c4C3C(NC(C)(C)C=C3C)C=Cc4c56,CHEMBL231757_active,GCR,Active
+C[C@H]4C[C@H]3[C@@H]2CCC1=CC(=O)C=C[C@]1(C)[C@@]2(F)[C@@H](O)C[C@]3(C)[C@@]4(OC(=O)NC5CCCC5)C(=O)CO,CHEMBL525442_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(CN2CCC(=O)c3ccccc23)C(F)(F)F,CHEMBL219314_active,GCR,Active
+CC(C)(CC(O)(Cn1ccc(=O)c2ccccc12)C(F)(F)F)c4cccc3CCOc34,CHEMBL373497_active,GCR,Active
+Cc2noc(=O)c3ccc(NC(=O)C(O)(CC(C)(C)c1cc(F)ccc1O)C(F)(F)F)cc23,CHEMBL196374_active,GCR,Active
+CC(C)(C)c4ccc(S(=O)(=O)N3CCC1=CC(=O)CC[C@]1(Cc2ccccc2)C3)cc4,CHEMBL247234_active,GCR,Active
+C[C@@](O)(CC=C)[C@H]3CCCC4=Cc2c(c1ccc(F)cc1)ncn2C[C@]34C,CHEMBL565320_active,GCR,Active
+COc5c(O)ccc6o\c(=C/c2ccc(c1ccccc1)cc2)c4C3C(NC(C)(C)C=C3C)C=Cc4c56,CHEMBL437556_active,GCR,Active
+CC(C)(C)c6ccc(S(=O)(=O)N3CCC1=Cc4c(CC1(Cc2ccc(F)cc2)C3)cnn4c5ccc(F)cc5)cn6,CHEMBL257079_active,GCR,Active
+Clc4cccc(C3CCN(c1[nH]c(=O)[nH]c(=O)c1Cc2ccccc2)CC3)c4,CHEMBL231399_active,GCR,Active
+C[C@]34Cc2cnn(c1ccc(F)cc1)c2C=C3CC[C@@H]4[C@@H](O)c5csc6ccccc56,CHEMBL233789_active,GCR,Active
+C[C@]34Cc2cnn(c1ccc(F)cc1)c2C=C3CCC[C@@H]4[C@H](O)c5ccc(F)nc5,CHEMBL364015_active,GCR,Active
+Cc1c(NS(C)(=O)=O)cccc1N(Cc2ccccc2)Cc3ccc(Cl)cc3F,CHEMBL70381_active,GCR,Active
+C[C@H]4C[C@H]3[C@@H]2CCC1=CC(=O)C=C[C@]1(C)[C@@]2(F)[C@@H](O)C[C@]3(C)[C@@]4(OC(=O)NC67CC5CC(CC(C5)C6)C7)C(=O)CO,CHEMBL503041_active,GCR,Active
+Oc4ccc2c(CC[C@@H]1CC(=O)CC[C@]12Cc3ccccc3)c4,CHEMBL310180_active,GCR,Active
+CC(C)(CC(O)(C(=O)Nc2ccc1C(=O)OCc1c2)C(F)(F)F)c3cc(F)ccc3O,CHEMBL194745_active,GCR,Active
+C[C@]34Cc2cnn(c1ccc(F)cc1)c2C=C3CC[C@@H]4[C@H](O)c5ccc(F)cc5,CHEMBL233389_active,GCR,Active
+CCC[C@@H]6O[C@@H]4CC3C2C[C@H](F)C1=CC(=O)CC[C@]1(C)[C@@]2(F)[C@@H](O)C[C@]3(C)[C@]4(S[C@@H]5CCOC5=O)O6,CHEMBL414449_active,GCR,Active
+O=c4[nH]c(N2CCCC(c1ccccc1)C2)c(Cc3ccccc3)c(=O)[nH]4,CHEMBL231502_active,GCR,Active
+COc5c(O)ccc6o\c(=C/c1ccc(F)cc1S(=O)(=O)N2CCCCC2)c4C3C(NC(C)(C)C=C3C)C=Cc4c56,CHEMBL234602_active,GCR,Active
+CN6CCN(C[C@@]23CN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)CCC2=Cc4c(C3)cnn4c5ccc(F)cc5)CC6,CHEMBL403334_active,GCR,Active
+COc3cccc4OC(c1cccs1)c2cc(NS(C)(=O)=O)ccc2c34,CHEMBL293388_active,GCR,Active
+Cc3noc(=O)c4ccc(NC(=O)C(O)(CC1CCCCC1)CC(C)(C)c2cc(F)ccc2O)cc34,CHEMBL195962_active,GCR,Active
+Cc3noc(=O)c4ccc(NC(=O)C(O)(Cc1ccccc1)CC(C)(C)c2ccccc2)cc34,CHEMBL363200_active,GCR,Active
+CSc5ccc([C@@H]4OC[C@]1(C)[C@H](CC[C@]1(O)C(F)(F)C(F)(F)F)[C@@H]3CCC2=CC(=O)CCC2=C34)cc5,CHEMBL555872_active,GCR,Active
+CC34Cn2cnc(c1ccc(F)cc1)c2C=C3CCCC4C(O)c5csc6ccccc56,CHEMBL569543_active,GCR,Active
+C[C@]34Cc2cnn(c1ccc(F)cc1)c2C=C3CCC[C@@H]4[C@@H](O)c5cccs5,CHEMBL196347_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(Cc2cc(C)cc(C)c2C#N)C(F)(F)F,CHEMBL392501_active,GCR,Active
+COc4cccc5OC(Cc1ccccc1)c3c(ccc2NC(C)(C)C=C(C)c23)c45,CHEMBL343135_active,GCR,Active
+C[C@@H]5C[C@@H](C)OC2(CCCC1=Cc3c(C[C@@]12C)cnn3c4ccc(F)cc4)O5,CHEMBL195451_active,GCR,Active
+C[C@]34Cc2cnn(c1ccc(F)cc1)c2C=C3CC[C@]46OC[C@@H](c5ccccc5)O6,CHEMBL196232_active,GCR,Active
+C[C@@](C1CC1)(c2ccc(F)cc2F)c3c[nH]c4c(NS(C)(=O)=O)cccc34,CHEMBL235206_active,GCR,Active
+CC(C)(CC(O)(CC1CCCCC1)C(=O)Nc3ccc2C(=O)OCc2c3)c4ccccc4,CHEMBL363137_active,GCR,Active
+CC(C)(C)c5ccc(S(=O)(=O)N4CCC1=CC(=O)CCC1(Cc3ccc(N2CCCCC2)cc3)C4)cc5,CHEMBL246835_active,GCR,Active
+COc4cccc5OC(C1CCCCC1)c3c(ccc2NC(C)(C)C=C(C)c23)c45,CHEMBL141524_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(CN2C[C@@H](C)C(=O)[C@@H](C)C2)C(F)(F)F,CHEMBL216273_active,GCR,Active
+CC3CC(C)(C)Nc4c(C)cc(c1c[nH]c2ccccc12)c(Cl)c34,CHEMBL404496_active,GCR,Active
+C[C@]34Cc2cnn(c1ccc(F)cc1)c2C=C3CCCC47O[C@H](c5ccccc5)[C@@H](c6ccccc6)O7,CHEMBL193798_active,GCR,Active
+C[C@]34Cc2cnn(c1ccc(F)cc1)c2C=C3CCC47O[C@H](c5ccccc5)[C@@H](c6ccccc6)O7,CHEMBL195990_active,GCR,Active
+CC(C)(C)c5ccc(S(=O)(=O)N4CCC1=CC(=O)CCC1(Cc3ccc(N2CCOCC2)cc3)C4)cc5,CHEMBL247006_active,GCR,Active
+Fc5ccc(n3ncc4cc(c2ccc(NS(=O)(=O)Cc1ccccc1)cc2C(F)(F)F)ccc34)cc5,CHEMBL1086484_active,GCR,Active
+CS(=O)(=O)Nc4ccc(c3ccc2n(c1ccc(F)cc1)ncc2c3)c(C(F)(F)F)c4,CHEMBL1084360_active,GCR,Active
+COc3cccc4OC(c1ccsc1)c2cc(NS(C)(=O)=O)ccc2c34,CHEMBL65498_active,GCR,Active
+C[C@@](O)(Cc1ccc(F)cc1)[C@H]4CCCC5=Cc3c(c2ccc(F)cc2)ncn3C[C@]45C,CHEMBL569100_active,GCR,Active
+COc4cccc5OC(C1CCC=C1)c3c(ccc2NC(C)(C)C=C(C)c23)c45,CHEMBL47463_active,GCR,Active
+CC(C)(C)c6ccc(S(=O)(=O)N3CCC1=Cc4c(C[C@]1(COCCN2CCCC2)C3)cnn4c5ccc(F)cc5)cc6,CHEMBL273143_active,GCR,Active
+CCCCS(=O)(=O)N3CCC1=Cc4c(CC1(Cc2ccc(F)cc2)C3)cnn4c5ccc(F)cc5,CHEMBL402284_active,GCR,Active
+CCC[C@@H]6O[C@@H]4CC3C2CCC1=CC(=O)C=C[C@]1(C)[C@@]2(F)[C@@H](O)C[C@]3(C)[C@]4(Sc5ccccn5)O6,CHEMBL144841_active,GCR,Active
+Fc5ccc(n3ncc4cc(c2ccc(NS(=O)(=O)c1ccsc1)cc2C(F)(F)F)ccc34)cc5,CHEMBL1082780_active,GCR,Active
+CN(c1ccccc1)S(=O)(=O)c5ccc(c4ccc3n(c2ccc(F)cc2)ncc3c4)c(C(F)(F)F)c5,CHEMBL1083487_active,GCR,Active
+Cc1c(NS(C)(=O)=O)cccc1N(Cc2ccccc2)Cc4ccc(C(=O)c3ccccc3)cc4,CHEMBL182842_active,GCR,Active
+CC(C)(CC(O)(Cc1ccccc1)C(=O)Nc3ccc2C(=O)OCc2c3)c4ccccc4,CHEMBL197161_active,GCR,Active
+OC(c1ccnc(Cl)c1)(c4ccc3n(c2ccc(F)cc2)ncc3c4)C(F)(F)F,CHEMBL1094209_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(CN2CCOc3ccccc23)C(F)(F)F,CHEMBL386915_active,GCR,Active
+Fc6ccc(CC23CN(c1ccccc1)CCC2=Cc4c(C3)cnn4c5ccc(F)cc5)cc6,CHEMBL404192_active,GCR,Active
+C[C@]34Cc2cnn(c1ccc(F)cc1)c2C=C3CCC[C@@H]4C(O)c6ccc(Oc5ccccc5)cc6,CHEMBL182827_active,GCR,Active
+COc5cccc(S(=O)(=O)Nc4ccc(c3ccc2n(c1ccc(F)cc1)ncc2c3)c(C(F)(F)F)c4)c5,CHEMBL1084013_active,GCR,Active
+Cn4c(=O)[nH]c(N2CCC(Cc1ccccc1)CC2)c(Cc3cccc(Cl)c3)c4=O,CHEMBL230030_active,GCR,Active
+COc4cccc5OC(c1ccccc1)c3cc(NS(=O)(=O)c2cccs2)ccc3c45,CHEMBL65570_active,GCR,Active
+Fc6ccc(CC23CN(Cc1ccccn1)CCC2=Cc4c(C3)cnn4c5ccc(F)cc5)cc6,CHEMBL403173_active,GCR,Active
+C[C@]34Cc2cnn(c1ccc(F)cc1)c2C=C3CCC[C@@H]4[C@@H](O)c6cc5ccccc5s6,CHEMBL195972_active,GCR,Active
+OC(c3ccc2n(c1ccc(F)cc1)ncc2c3)(c4cccc(Cl)c4Cl)C(F)(F)F,CHEMBL1094208_active,GCR,Active
+CS(=O)(=O)Nc1ccc4c(c1)N(Cc2ccccc2)Cc3ccccc34,CHEMBL72182_active,GCR,Active
+CCCCCC2Oc1cccc(OC)c1c3ccc(NS(C)(=O)=O)cc23,CHEMBL442744_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(Cc2ccc(C#N)c3ccccc23)C(F)(F)F,CHEMBL392500_active,GCR,Active
+COc6ccc([C@@H]5OC[C@]1(C)[C@H](CC[C@]1(O)C#Cc2ccccc2)[C@@H]4CCC3=CC(=O)CCC3=C45)cc6,CHEMBL549778_active,GCR,Active
+Fc6ccc(CC23CN(Cc1cccnc1)CCC2=Cc4c(C3)cnn4c5ccc(F)cc5)cc6,CHEMBL255570_active,GCR,Active
+CN(C)c6ccc([C@H]5C[C@@]1(C)[C@@H](CC[C@@]1(O)C#Cc2ccc(C)cc2)[C@@H]4OCC3=CC(=O)CCC3=C45)cc6,CHEMBL232223_active,GCR,Active
+CCC6=N[C@]5(CC[C@H]4[C@@H]2CCC1=CC(=O)CCC1=C2[C@@H](c3ccc(N(C)C)cc3)C[C@@]45C)C(=C)O6,CHEMBL250425_active,GCR,Active
+C[C@]34Cc2cnn(c1ccc(F)cc1)c2C=C3CCC[C@@H]4[C@@H](O)c5ccncc5,CHEMBL365818_active,GCR,Active
+CCN(CC(O)(CNc2nc(C)nc3n(c1ccccc1)ncc23)C(F)(F)F)S(=O)(=O)c4ccc(F)cc4,CHEMBL562337_active,GCR,Active
+Fc6ccc(CC23CN(S(=O)(=O)N1CCOCC1)CCC2=Cc4c(C3)cnn4c5ccc(F)cc5)cc6,CHEMBL271853_active,GCR,Active
+C[C@](O)([C@H]3CCCC4=Cc2c(c1ccc(F)cc1)ncn2C[C@]34C)c5ccccn5,CHEMBL583859_active,GCR,Active
+CCN(CC(O)(CNC(=O)c2cnn(c1ccccc1)c2N)C(F)(F)F)S(=O)(=O)c3ccc(F)cc3,CHEMBL564332_active,GCR,Active
+C[C@]34Cc2cnn(c1ccc(F)cc1)c2C=C3CC[C@@H]4[C@H](O)c5cccc6ccccc56,CHEMBL236201_active,GCR,Active
+CC(=O)S[C@@H]4CC1=CC(=O)CC[C@]1(C)[C@H]5CC[C@@]2(C)[C@@H](CC[C@@]23CCC(=O)O3)[C@H]45,CHEMBL1393_active,GCR,Active
+CN(C)c6ccc([C@H]4C[C@@]1(C)[C@@H](CC[C@@]1(O)C#CC2CC2)[C@@H]5OCC3=CC(=O)CCC3=C45)cc6,CHEMBL428011_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(Cn2ccc(=O)c3cnccc23)C(F)(F)F,CHEMBL386916_active,GCR,Active
+Cc3cn(CC(O)(CC(C)(C)c2cccc1CCOc12)C(F)(F)F)cc(C)c3=O,CHEMBL219084_active,GCR,Active
+Fc4cc(C#N)cc(c3ccc2N=C(S)C1(CCCCC1)c2c3)c4,CHEMBL28157_active,GCR,Active
+Cc1cc(C#N)sc1c3ccc2NC(C)(C)C(=O)C(C)(C)c2c3,CHEMBL132889_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(CN2C[C@@H](C)O[C@@H](C)C2)C(F)(F)F,CHEMBL375348_active,GCR,Active
+CCN(CC(O)(CNC(=O)c2cnn(c1ccc(F)cc1)c2N)C(F)(F)F)C(=O)c3cccnc3Cl,CHEMBL481784_active,GCR,Active
+CCN(CC(O)(CNC(=O)c2cnn(c1ccc(F)cc1)c2N)C(F)(F)F)C(=O)c3ncccc3Cl,CHEMBL520276_active,GCR,Active
+Fc6ccc(CC23CN(Cc1ccncc1)CCC2=Cc4c(C3)cnn4c5ccc(F)cc5)cc6,CHEMBL429592_active,GCR,Active
+CC2CC(C)(C)Nc3ccc(c1sc(C#N)cc1C)cc23,CHEMBL134260_active,GCR,Active
+COc1ccc(F)cc1c4ccc3NC(C)(C)C=C(CSCCc2ccccc2)c3c4,CHEMBL379024_active,GCR,Active
+COc3cccc4OC(C1CCCCC1)c2cc(NS(C)(=O)=O)ccc2c34,CHEMBL303071_active,GCR,Active
+O=c4[nH]c(N2CCC(c1ccccc1)C2)c(Cc3ccccc3)c(=O)[nH]4,CHEMBL396253_active,GCR,Active
+C[C@@](O)(CCc1ccccc1)[C@H]4CCCC5=Cc3c(c2ccc(F)cc2)ncn3C[C@]45C,CHEMBL568868_active,GCR,Active
+COc4cccc5OC(c2cccc(Oc1ccccc1)c2)c3cc(NS(C)(=O)=O)ccc3c45,CHEMBL66582_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(Cn2cnc3ccccc23)C(F)(F)F,CHEMBL373498_active,GCR,Active
+O=C5CCC4(Cc1ccccc1)CN(S(=O)(=O)c3ccc(c2ccccc2)cc3)CCC4=C5,CHEMBL247235_active,GCR,Active
+CN(C)c5ccc([C@H]4C[C@@]1(C)[C@@H](CC[C@@]1(O)C#CC(F)(F)F)[C@@H]3OCC2=CC(=O)CCC2=C34)cc5,CHEMBL231413_active,GCR,Active
+CN(C)c6ccc([C@H]4C[C@@]1(C)[C@@H](CC[C@@]1(O)C#Cc2ccsc2)[C@@H]5OCC3=CC(=O)CCC3=C45)cc6,CHEMBL397191_active,GCR,Active
+CCOP(=O)(OCC)c6ccc([C@H]5C[C@@]1(C)[C@@H](CC[C@]12OCCC2=C)[C@@H]4CCC3=CC(=O)CCC3=C45)cc6,CHEMBL400047_active,GCR,Active
+CC(C)(CC(O)(CCc1ccccc1)C(=O)Nc3ccc2C(=O)OCc2c3)c4ccccc4,CHEMBL427554_active,GCR,Active
+CN(C)c6ccc([C@@H]5OC[C@@]1(C)[C@@H](CC[C@]12OCCC2=C)[C@@H]4CCC3=CC(=O)CCC3=C45)cc6,CHEMBL551863_active,GCR,Active
+COc4cccc5OC(c2ccc(Oc1ccccc1)cc2)c3cc(NS(C)(=O)=O)ccc3c45,CHEMBL64095_active,GCR,Active
+CCn2ncc3c(Cl)c(C(=O)NCc1ccc(Cl)c(C(F)(F)F)c1)cnc23,CHEMBL1093772_active,GCR,Active
+O=C5CCC4(Cc1ccccc1)CN(S(=O)(=O)c3ccc(N2CCOCC2)cc3)CCC4=C5,CHEMBL247604_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(Cn2ccc(=O)c3ncccc23)C(F)(F)F,CHEMBL219140_active,GCR,Active
+Cn4c(=O)[nH]c(N2CCC(Oc1ccccc1)CC2)c(Cc3ccccc3)c4=O,CHEMBL230247_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(CNc3ccc2C(=O)OCc2c3)Cc4ccccc4,CHEMBL197100_active,GCR,Active
+CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1o\c(=C/c2ccsc2)c3c45,CHEMBL134277_active,GCR,Active
+CC3(C(=O)Nc1ncc[nH]1)CC4c2ccccc2C3c5ccccc45,CHEMBL474381_active,GCR,Active
+Cn1c(C#N)ccc1c4ccc3[nH]c(=S)n(C2CCCC2)c3c4,CHEMBL239957_active,GCR,Active
+CC3CC(C)(C)Nc4c(C)cc(c2cc1ccccc1[nH]2)c(Cl)c34,CHEMBL436848_active,GCR,Active
+Cc1noc(C)c1c4ccc(CNC(=O)c3cnc2n(C)nc(C)c2c3Cl)cc4,CHEMBL1093774_active,GCR,Active
+CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1o\c(=C/c2ccco2)c3c45,CHEMBL336169_active,GCR,Active
+COc4cccc5OC(C1CCCCC=C1)c3c(ccc2NC(C)(C)C=C(C)c23)c45,CHEMBL264560_active,GCR,Active
+CC(C)(CC(O)(Cc2ccc1ccccc1c2)C(=O)Nc4ccc3C(=O)OCc3c4)c5ccccc5,CHEMBL197552_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(Cn2cc(C)c(=O)c(C)c2)C(F)(F)F,CHEMBL219015_active,GCR,Active
+Cn1c(C#N)ccc1c4ccc3NC(=O)COC(C)(c2ccco2)c3c4,CHEMBL489788_active,GCR,Active
+CCCCC[C@H]4C[C@@]1(C)C(CC[C@@H]1O)C3CCC2=CC(=O)CCC2=C34,CHEMBL184313_active,GCR,Active
+Cn1c(C#N)ccc1c4ccc3NC(=O)COC(C)(c2ccsc2)c3c4,CHEMBL522432_active,GCR,Active
+COc4cccc5OC(c1ccccc1)c3cc(NS(=O)(=O)c2ccccc2)ccc3c45,CHEMBL65469_active,GCR,Active
+CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1oc(=C2SCCCS2)c3c45,CHEMBL65929_active,GCR,Active
+Cn4c(=O)[nH]c(N2CCC(CCc1ccccc1)CC2)c(Cc3ccccc3)c4=O,CHEMBL230885_active,GCR,Active
+Oc4ccc2c(CCC1=CC(=O)CC[C@]12Cc3ccccc3)c4,CHEMBL78646_active,GCR,Active
+CC3(C(=O)Nc1ccc(N(=O)=O)cc1O)CC4c2ccccc2C3c5ccccc45,CHEMBL514185_active,GCR,Active
+O=C5CCC4(Cc1ccccc1)CN(S(=O)(=O)c3ccc(Oc2ccccc2)cc3)CCC4=C5,CHEMBL247601_active,GCR,Active
+CC12CCC(=O)C=C1CCCC2C(O)c3csc4ccccc34,CHEMBL426262_active,GCR,Active
+CN(C)c6ccc([C@H]4C[C@@]1(C)[C@@H](CC[C@@]1(O)C#Cc2ccccn2)[C@@H]5OCC3=CC(=O)CCC3=C45)cc6,CHEMBL429618_active,GCR,Active
+CC(C)=C/C=c3\oc1ccc(F)cc1c4ccc2NC(C)(C)C=C(C)c2c34,CHEMBL65690_active,GCR,Active
+COc1ccccc1c4ccc3NC(C)(C)C=C(C(C)OCCc2ccc(Cl)cc2)c3c4,CHEMBL430004_active,GCR,Active
+CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1o\c(=C/c2ncccc2C)c3c45,CHEMBL132363_active,GCR,Active
+CCC4(c1ccco1)OCC(=O)Nc3ccc(c2cc(F)cc(C#N)c2)cc34,CHEMBL501080_active,GCR,Active
+C[C@@H]4C(=O)C(C)(C)Nc5ccc3c1ccccc1O[C@@H](c2cccc(F)c2)c3c45,CHEMBL36564_active,GCR,Active
+COc4cccc(c1ccccc1CNC(=O)c3cnc2n(C)nc(C)c2c3Cl)c4,CHEMBL1089743_active,GCR,Active
+COc4cccc5OC(CC=C1CCCC1)c3c(ccc2NC(C)(C)C=C(C)c23)c45,CHEMBL49694_active,GCR,Active
+COc4cccc5OC(CC1=CCCCC1)c3c(ccc2NC(C)(C)C=C(C)c23)c45,CHEMBL49632_active,GCR,Active
+C/C=C4/C(=O)CC3C2CCC1=CC(=O)CC[C@]1(C)C2CC[C@@]34C,CHEMBL197846_active,GCR,Active
+Cn4c(=O)[nH]c(N2CCC(C(=O)c1ccccc1)CC2)c(Cc3ccccc3)c4=O,CHEMBL230988_active,GCR,Active
+COc4cccc5OC(C1CCCCCC=C1)c3c(ccc2NC(C)(C)C=C(C)c23)c45,CHEMBL48308_active,GCR,Active
+CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1o\c(=C/c2ccncc2C)c3c45,CHEMBL130141_active,GCR,Active
+CN(C)c6ccc([C@H]4C[C@@]1(C)[C@@H](CC[C@@]1(O)C#Cc2ccncc2)[C@@H]5OCC3=CC(=O)CCC3=C45)cc6,CHEMBL232828_active,GCR,Active
+CCc3nn(C)c4ncc(C(=O)NCC2Cc1ccccc1C2)c(Cl)c34,CHEMBL1089350_active,GCR,Active
+Cc1noc(C)c1c5ccc(CNC(=O)c4cnc3n(Cc2ccccn2)nc(C)c3c4Cl)cc5,CHEMBL1091054_active,GCR,Active
+COc1ccccc1c4ccc3NC(C)(C)C=C(C(C)OCCCc2ccccc2)c3c4,CHEMBL228932_active,GCR,Active
+CCCC3=C(C(=O)OCC)[C@H](c1ccnc2ccccc12)C(C#N)=C(C)N3,CHEMBL1094797_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(Cc3ccc2ccccc2c3)C(F)(F)F,CHEMBL238044_active,GCR,Active
+COc4cccc5OC(c1ccccc1)c3cc(NC(=O)c2ccccc2)ccc3c45,CHEMBL302147_active,GCR,Active
+Cc1noc(C)c1c5ccc(CNC(=O)c4cnc3n(Cc2ccccc2)ncc3c4Cl)cc5,CHEMBL1091439_active,GCR,Active
+Cc1noc(C)c1c5ccc(CNC(=O)c4cnc3n(c2ccccc2)nc(C)c3c4Cl)cc5,CHEMBL1091440_active,GCR,Active
+COc4cccc5OC(C1CCCCC1=C)c3c(ccc2NC(C)(C)C=C(C)c23)c45,CHEMBL295475_active,GCR,Active
+CCC2C(C)CNc3cc1oc(=O)cc(C(F)(F)F)c1cc23,CHEMBL268568_active,GCR,Active
+CN(C)c6ccc([C@H]4C[C@@]1(C)[C@@H](CC[C@@]1(O)C#Cc2cccnc2)[C@@H]5OCC3=CC(=O)CCC3=C45)cc6,CHEMBL232434_active,GCR,Active
+COc1ccccc1c4ccc3NC(C)(C)C=C(CSC2CCCCC2)c3c4,CHEMBL381387_active,GCR,Active
+COc1ccccc1c4ccc3NC(C)(C)C=C(C(C)OCCC2CCCCC2)c3c4,CHEMBL395051_active,GCR,Active
+COc4cccc5OC(c1ccccc1)c3cc(NCc2ccccc2)ccc3c45,CHEMBL305393_active,GCR,Active
+CS(=O)(=O)Nc3cccc(N(Cc1ccccc1)Cc2ccccc2)c3c4ccccc4,CHEMBL71405_active,GCR,Active
+COc3cccc4OC(c1cccnc1)c2cc(NS(C)(=O)=O)ccc2c34,CHEMBL291610_active,GCR,Active
+CC3CC(C)(C)Nc4c(C)cc(c2ccc1cc[nH]c1c2)c(Cl)c34,CHEMBL402362_active,GCR,Active
+CC(C)(CC(O)(C(=O)Nc2ccc1C(=O)OCc1c2)c3ccccc3)c4ccccc4,CHEMBL372181_active,GCR,Active
+Cn4c(=O)[nH]c(N2CCN(c1ccccc1)CC2)c(Cc3ccccc3)c4=O,CHEMBL438503_active,GCR,Active
+Cc1noc(C)c1c5ccc(CNC(=O)c4cnc3n(C2CCCC2)ncc3c4Cl)cc5,CHEMBL1093055_active,GCR,Active
+CCOc4ccc(CC2Oc1cccc(OC)c1c3ccc(NS(C)(=O)=O)cc23)cc4,CHEMBL292970_active,GCR,Active
+COc1ccccc1c4ccc3NC(C)(C)C=C(CSC2CCCC2)c3c4,CHEMBL205978_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(Cn2cc(C)nc2C)C(F)(F)F,CHEMBL220023_active,GCR,Active
+CS(=O)(=O)Nc1ccc5c(c1)C(c2ccccc2)Oc4cccc(c3cccs3)c45,CHEMBL303094_active,GCR,Active
+CC4C(=O)C(C)(C)Nc5ccc3c1ccccc1o\c(=C/c2ccccc2)c3c45,CHEMBL32603_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(Cn2cnc(=O)c3ccccc23)C(F)(F)F,CHEMBL219068_active,GCR,Active
+CCCC2=C(C(=O)OC)C(c1ccc(F)cc1Cl)C(C#N)=C(C)N2,CHEMBL1215549_active,GCR,Active
+CC(C)(CC(O)(Cc2ccc(c1ccccc1)cc2)C(=O)Nc4ccc3C(=O)OCc3c4)c5ccccc5,CHEMBL196929_active,GCR,Active
+CC(C)(CC(O)(Cc1ccccn1)C(=O)Nc3ccc2C(=O)OCc2c3)c4ccccc4,CHEMBL366182_active,GCR,Active
+CC2=CC(C)(C)Nc3ccc(c1sc(C#N)cc1C)cc23,CHEMBL131855_active,GCR,Active
+COc1ccccc1c4ccc3NC(C)(C)C=C(CSc2ccc(Cl)cc2)c3c4,CHEMBL205414_active,GCR,Active
+CC3(C)Nc2ccc(c1csc(C#N)c1)cc2C(C)(C)C3=O,CHEMBL131681_active,GCR,Active
+COc3cc([C@@H]1[C@@H](C)[C@H](C)[C@H]1c2ccc(O)c(OC)c2)ccc3O,CHEMBL228274_active,GCR,Active
+COc1ccc(F)cc1C(C)(C)CC(O)(CN2CCCc3ccccc23)C(F)(F)F,CHEMBL218976_active,GCR,Active
+COc1ccccc1c4ccc3NC(C)(C)C=C(C(C)OC/C=C/c2ccccc2)c3c4,CHEMBL394344_active,GCR,Active

Actives/actives_table_GLCM.csv

@@ -0,0 +1,55 @@
+SMILES,Molecule Name,Target Name,Type
+CCN(CC)c1ccc2cc(c(=O)oc2c1)C(=O)NC[C@@H]3C([C@H]([C@H](N3)CO)O)O,CHEMBL10131_active,GLCM,Active
+CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCC(=O)NC[C@@H]3C([C@H]([C@H](N3)CO)O)O,CHEMBL27760_active,GLCM,Active
+CCCCCCCCC[C@@H]1[C@@H]([C@H]([C@@H](CN1)O)O)O,CHEMBL1091214_active,GLCM,Active
+CN(C)c1cccc2c1cccc2S(=O)(=O)NC[C@@H]3C([C@H]([C@H](N3)CO)O)O,CHEMBL280973_active,GLCM,Active
+CCCCCC[C@@H]1[C@@H]([C@H]([C@@H](CN1)O)O)O,CHEMBL1090540_active,GLCM,Active
+Cc1cc(nc2c1cc(cc2)NC(=O)C3CCCCC3)N4CCOCC4,CHEMBL403714_active,GLCM,Active
+C([C@@H]1C([C@H]([C@H](N1)CO)O)O)N,CHEMBL9745_active,GLCM,Active
+CCCCCCCCCCCCn1cc(nn1)CNC2[C@@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O,CHEMBL1084109_active,GLCM,Active
+CCCCCCCCNC1C=C(C(C(C1O)O)O)CO,CHEMBL422734_active,GLCM,Active
+CCc1nnc(s1)NC(=O)c2ccc(cc2)NS(=O)(=O)c3ccccc3,CHEMBL406121_active,GLCM,Active
+CCCC1CCC(CC1)C(=O)Nc2ccc3c(c2)c(cc(n3)N4CCOCC4)C,CHEMBL259854_active,GLCM,Active
+Cc1cc(nc2c1cc(cc2)NC(=O)C3CCC(CC3)C)N4CCOCC4,CHEMBL259853_active,GLCM,Active
+CC1CC(C(C(C1O)O)O)NCCc2ccccc2,CHEMBL316609_active,GLCM,Active
+CCCCCCCCCCNC1C=C(C(C(C1O)O)O)CO,CHEMBL176679_active,GLCM,Active
+CCCCCCCCCCCCCCn1cc(nn1)CNC2[C@@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O,CHEMBL1086532_active,GLCM,Active
+CCCCCCCCCCn1cc(nn1)CNC2[C@@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O,CHEMBL1082596_active,GLCM,Active
+c1ccc2c(c1)cccc2S(=O)(=O)NC[C@@H]3C([C@H]([C@H](N3)CO)O)O,CHEMBL10478_active,GLCM,Active
+CCCCCCCCCCCC(=O)NC[C@@H]1C([C@H]([C@H](N1)CO)O)O,CHEMBL10219_active,GLCM,Active
+Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)C(=O)Nc3cc(on3)C,CHEMBL260582_active,GLCM,Active
+CCCCCCCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O,CHEMBL408500_active,GLCM,Active
+C1C(C(C(CN1)O)O)CO,CHEMBL345129_active,GLCM,Active
+Cc1cc(nc2c1cc(cc2)NC(=O)C3CCC(CC3)C)N4CCC(CC4)C,CHEMBL406704_active,GLCM,Active
+CCCCCCCCCCCCCCNC1C=C(C(C(C1O)O)O)CO,CHEMBL170431_active,GLCM,Active
+Cc1cc(nc2c1cc(cc2)NC(=O)C3CC3)N4CCOCC4,CHEMBL260291_active,GLCM,Active
+c1ccc(cc1)CCC(=O)NC[C@H]2C([C@H]([C@H](N2)CO)O)O,CHEMBL274669_active,GLCM,Active
+Cc1cc(nc2c1cc(cc2)NC(=O)C3CCC(CC3)C)N4CCCCC4,CHEMBL260290_active,GLCM,Active
+C([C@@H]1[C@@H](C([C@H](N1)CO)O)O)O,CHEMBL10437_active,GLCM,Active
+c1ccc(cc1)NC2=NC3C(C(C(C3O2)O)O)O,CHEMBL86865_active,GLCM,Active
+CCCCCCCCCn1cc(nn1)CNC2[C@@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O,CHEMBL1085393_active,GLCM,Active
+CCCCCCCCCCNC1[C@@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O,CHEMBL1083795_active,GLCM,Active
+CCCCCCCCCCCCCCCCCCNC1C=C(C(C(C1O)O)O)CO,CHEMBL426933_active,GLCM,Active
+CCCCCCNC1C=C(C(C(C1O)O)O)CO,CHEMBL354193_active,GLCM,Active
+CCCCCCCCCC(=O)N[C@@H](CNC1C=C(C(C(C1O)O)O)CO)[C@H](c2ccccc2)O,CHEMBL59041_active,GLCM,Active
+COc1ccc(cc1Nc2nc(nc(n2)N3CCCC3)NCCO)Cl,CHEMBL429079_active,GLCM,Active
+CC(C)(C)Oc1ccccc1Nc2nc(nc(n2)N3CCCC3)NCCO,CHEMBL236925_active,GLCM,Active
+C#CCOc1ccc(cc1)C(=O)c2ccc(cc2)C(=O)NCCCN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O,CHEMBL590070_active,GLCM,Active
+c1ccc(cc1)c2ccc(c(c2)Nc3nc(nc(n3)N4CCCC4)NCCO)O,CHEMBL427852_active,GLCM,Active
+CCCCCCCCCCNC1CC(C(C(C1O)O)O)C,CHEMBL117074_active,GLCM,Active
+CN(C)c1cccc2c1cccc2S(=O)(=O)NCCO,CHEMBL27943_active,GLCM,Active
+CCCCCCCCCC(=O)N[C@@H](CNC1C=C(C(C(C1O)O)O)CO)[C@@H](c2ccccc2)O,CHEMBL57497_active,GLCM,Active
+CCN(CC)c1cc(c2cc(ccc2n1)NC(=O)C3CCC(CC3)C)C,CHEMBL258515_active,GLCM,Active
+c1ccc2c(c1)cccc2C(=O)NC[C@@H]3C([C@H]([C@H](N3)CO)O)O,CHEMBL407994_active,GLCM,Active
+c1cc(sc1)NC(=O)c2ccc(cc2)NS(=O)(=O)c3ccc(cc3)Cl,CHEMBL264147_active,GLCM,Active
+CCC[C@@H]1[C@@H]([C@H]([C@@H](CN1)O)O)O,CHEMBL1089185_active,GLCM,Active
+CCCCCCCCCC(=O)N[C@H](CNC1C=C(C(C(C1O)O)O)CO)[C@H](c2ccccc2)O,CHEMBL57496_active,GLCM,Active
+CCCCCCCCCC(=O)N[C@H](CNC1C=C(C(C(C1O)O)O)CO)[C@@H](c2ccccc2)O,CHEMBL60801_active,GLCM,Active
+CCCCCCNC1CC(C(C(C1O)O)O)C,CHEMBL115510_active,GLCM,Active
+c1cc(c(cc1Cl)Nc2nc(nc(n2)N3CCCC3)NCCO)O,CHEMBL237350_active,GLCM,Active
+C1CC2(C(C1CC(C2O)O)N)O,CHEMBL325028_active,GLCM,Active
+CCOc1ccccc1Nc2nc(nc(n2)N3CCCC3)NCCO,CHEMBL441134_active,GLCM,Active
+C1CN2C[C@@H]([C@H]([C@@H](C2C1O)O)O)O,CHEMBL421040_active,GLCM,Active
+CCOc1ccc(cc1Nc2nc(nc(n2)N3CCCC3)NCCO)Cl,CHEMBL237560_active,GLCM,Active
+C1[C@H]([C@@H]([C@H]([C@H]2[C@@H]1O2)O)O)O,CHEMBL35833_active,GLCM,Active
+Cc1cc(nc2c1cc(cc2)NC(=O)C3CCC(CC3)C)N4CCN(CC4)c5ncccn5,CHEMBL259330_active,GLCM,Active

Actives/actives_table_HIVPR.csv

@@ -0,0 +1,537 @@
+SMILES,Molecule Name,Target Name,Type
+CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC2CO[C@H]3OCC[C@@H]23)S(=O)(=O)c4ccc(N)cc4,CHEMBL477992_active,HIVPR,Active
+CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)O[C@@H]3C[C@@H]2CCO[C@@H]2C3)S(=O)(=O)c4ccc(CO)cc4,CHEMBL377329_active,HIVPR,Active
+COc5cc(CN4[C@H](Cc1ccccc1)[C@H](O)CN(Cc2ccccc2)N(Cc3ccc(O)c(OC)c3)C4=O)ccc5O,CHEMBL443030_active,HIVPR,Active
+COc5ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]3COC2OCCC23)OC4CCCC4)cc5,CHEMBL264818_active,HIVPR,Active
+Nc5cccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)OC4CCCCC4)c5,CHEMBL362510_active,HIVPR,Active
+CC(C)CN([C@@H](CCCCNC(=O)OCC2c1ccccc1c3ccccc23)C(O)=O)S(=O)(=O)c4ccc(C)cc4,CHEMBL359756_active,HIVPR,Active
+CCC(c2cccc(NS(=O)(=O)c1ccc(C#N)cc1)c2)c4c(O)c3CCCCCCc3oc4=O,CHEMBL16316_active,HIVPR,Active
+O[C@@H]4CN(C(=O)c1ccccc1)N(Cc2ccc(O)cc2)C(=O)N(Cc3ccc(O)cc3)[C@@H]4Cc5ccccc5,CHEMBL182611_active,HIVPR,Active
+Cc1c(O)cccc1C(=O)N[C@H](CSc2ccccc2)[C@H](O)CN4C[C@H]3CCCC[C@H]3C[C@H]4C(=O)NC(C)(C)C,CHEMBL1159655_active,HIVPR,Active
+O\N=C/c5cccc(CN4[C@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3cccc(\C=N\O)c3)C4=O)c5,CHEMBL305125_active,HIVPR,Active
+O[C@@H]5[C@@H](O)[C@@H](Cc1ccccc1)N(Cc3cccc(C(=O)Nc2ncc[nH]2)c3)C(=O)N(CC4CC4)[C@@H]5Cc6ccccc6,CHEMBL412862_active,HIVPR,Active
+O[C@@H]6[C@@H](O)[C@@H](Cc1ccccc1)N(Cc3ccc2[nH]ncc2c3)C(=O)N(Cc5ccc4[nH]ncc4c5)[C@@H]6Cc7ccccc7,CHEMBL78671_active,HIVPR,Active
+CCC(c2cccc(NS(=O)(=O)c1ccc(C#N)cc1)c2)c4c(O)c3CCCCCc3oc4=O,CHEMBL132739_active,HIVPR,Active
+Nc6cc(CN5[C@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc4ccc3[nH]ncc3c4)C5=O)ccc6F,CHEMBL420944_active,HIVPR,Active
+O[C@@H]6[C@@H](O)[C@@H](Cc1ccccc1)N(Cc3ccc2c[nH]nc2c3)C(=O)N(Cc5ccc4c[nH]nc4c5)[C@@H]6Cc7ccccc7,CHEMBL320005_active,HIVPR,Active
+N\C(=C\O)c5cccc(N4[C@H](Cc1ccccc1)[C@H](O)[C@@H](CCc2ccccc2)N(c3cccc(C(=N)NO)c3)C4=O)c5,CHEMBL178951_active,HIVPR,Active
+O[C@@H]6[C@@H](CCc1ccccc1)N(Cc3ccc2[nH]ncc2c3)C(=O)N(Cc5ccc4[nH]ncc4c5)[C@@H]6Cc7ccccc7,CHEMBL288254_active,HIVPR,Active
+N/C(=N\O)c5cccc(CN4[C@H](CCc1ccccc1)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3cccc(N)c3)C4=O)c5,CHEMBL416783_active,HIVPR,Active
+CCCCN5[C@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc4ccc3[nH]nc(N)c3c4)C5=O,CHEMBL413332_active,HIVPR,Active
+O[C@@H]5[C@@H](O)[C@@H](Cc1ccccc1)N(Cc3cccc(c2cc[nH]n2)c3)C(=O)N(Cc4ccc(O)cc4)[C@@H]5Cc6ccccc6,CHEMBL61173_active,HIVPR,Active
+CCCCN5[C@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc4cccc(C(=O)Nc3ncc[nH]3)c4)C5=O,CHEMBL57707_active,HIVPR,Active
+O[C@@H]2Cc1ccccc1C2NC(=O)[C@@H](C[C@H](O)[C@H](Cc3ccccc3)NC(=O)OC4CCOC4)Cc5ccccc5,CHEMBL53254_active,HIVPR,Active
+COC3=C(Sc1cc(C)c(O)cc1C(C)(C)C)C(=O)OC(CCc2ccc(O)cc2)(C(C)C)C3,CHEMBL169119_active,HIVPR,Active
+CC(C)C3(CCc1ccc(O)cc1)CC(=O)C(Sc2cc(C)c(OS(C)(=O)=O)cc2C(C)(C)C)=C(O)O3,CHEMBL166757_active,HIVPR,Active
+O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)[C@H](Cc4ccccc4)NC(=O)O[C@@H]5CCCOC5,CHEMBL319792_active,HIVPR,Active
+Nc5[nH]nc6ccc(CN4[C@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3ccccc3)C4=O)cc56,CHEMBL346818_active,HIVPR,Active
+CCC(C2=C(O)OC1CCCCC1C2=O)c4cccc(NS(=O)(=O)c3ccc(C#N)cc3)c4,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)NC2[C@@H](O)Cc3ccccc23,CHEMBL1161736_active,HIVPR,Active
+O=C2N[C@H](Cc1ccccc1)C(=O)[C@H]2Cc3ccccc3,CHEMBL279869_active,HIVPR,Active
+CC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)NCC(O)CO,CHEMBL100310_active,HIVPR,Active
+OCCCCCN4[C@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3cccc(CO)c3)C4=O,CHEMBL29011_active,HIVPR,Active
+O[C@@H]5[C@@H](O)[C@@H](Cc1ccccc1)N(Cc3cccc(C(=O)Nc2nccs2)c3)C(=O)N(CC4CC4)[C@@H]5Cc6ccccc6,CHEMBL301213_active,HIVPR,Active
+O[C@@H]6[C@@H](CCc1ccccc1)N(Cc3ccc2c[nH]nc2c3)C(=O)N(Cc5ccc4c[nH]nc4c5)[C@@H]6Cc7ccccc7,CHEMBL416612_active,HIVPR,Active
+COc5cc(CN4[C@H](Cc1ccccc1)[C@H](O)CN(Cc2ccccc2)N(CC3CC3)C4=O)ccc5O,CHEMBL366386_active,HIVPR,Active
+CCC(c2cccc(NS(=O)(=O)c1ccc(C#N)cc1)c2)c4c(O)c3CCCCc3oc4=O,CHEMBL129900_active,HIVPR,Active
+Oc2oc(c1ccccc1)cc(=O)c2C(CC3CC3)SC4CCCC4,CHEMBL170316_active,HIVPR,Active
+CCC(c2cccc(NS(=O)(=O)c1ccc(C#N)cn1)c2)c4c(O)c3CCCc3oc4=O,CHEMBL415722_active,HIVPR,Active
+Nc6cccc(CN5[C@H](CCc1ccccc1)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc4ccc3[nH]ncc3c4)C5=O)c6,CHEMBL290362_active,HIVPR,Active
+CC(C)CC(c2cccc(NS(=O)(=O)c1cn(C)cn1)c2)c4c(O)c3CCCCCCc3oc4=O,CHEMBL417449_active,HIVPR,Active
+COC(=O)\C=C\c1ccc(O[C@H]([C@H](O)[C@@H](O)[C@@H](O)C(=O)NC(=O)[C@@H](C)C(C)C)C(=O)NC(=O)[C@@H](C)C(C)C)cc1,CHEMBL1161737_active,HIVPR,Active
+O[C@@H]6[C@@H](O)[C@@H](Cc1ccccc1)N(Cc3ccc2[nH]nnc2c3)C(=O)N(Cc5ccc4[nH]nnc4c5)[C@@H]6Cc7ccccc7,CHEMBL99174_active,HIVPR,Active
+CC(C)[C@]4(CCc1ccc(O)cc1)CC(=O)C(Sc3sc2ccccc2c3C(C)(C)C)=C(O)O4,CHEMBL61756_active,HIVPR,Active
+Nc6cccc(CN5[C@H](Cc1ccccc1)[C@H](O)[C@@H](CCc2ccccc2)N(Cc4ccc3[nH]nc(N)c3c4)C5=O)c6,CHEMBL446395_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)NC3[C@H](O)[C@H](O)c4ccccc34,CHEMBL279283_active,HIVPR,Active
+COc4ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]3CN(c2ccccc2)C(=O)O3)cc4,CHEMBL384436_active,HIVPR,Active
+CC(C)C3(CCc1ccsc1)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)=C(O)O3,CHEMBL306073_active,HIVPR,Active
+OCc5cccc(CN4[C@H](CCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3cccc(CO)c3)C4=O)c5,CHEMBL277389_active,HIVPR,Active
+CCC(C2=C(O)OC1CCCC1C2=O)c4cccc(NS(=O)(=O)c3ccc(C#N)cc3)c4,CHEMBL130283_active,HIVPR,Active
+Cc1c(O)cccc1C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C(=O)N(Cc3ccccc3)NC(=O)c4cccc(O)c4C,CHEMBL368169_active,HIVPR,Active
+O[C@@H]5[C@@H](O)[C@@H](Cc1ccccc1)N(Cc3cccc(c2cc[nH]n2)c3)C(=O)N(Cc4cccnc4)[C@@H]5Cc6ccccc6,CHEMBL60370_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C/C=C/c2ccc(O)cc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34,CHEMBL295530_active,HIVPR,Active
+CCC(C2=C(O)OC1CCCCCCC1C2=O)c4cccc(NS(=O)(=O)c3ccc(C#N)cc3)c4,CHEMBL133804_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)COc4ccccc34,CHEMBL111143_active,HIVPR,Active
+CCC(C2=C(O)OC1CCCCCC1C2=O)c4cccc(NS(=O)(=O)c3ccc(C#N)cc3)c4,CHEMBL335737_active,HIVPR,Active
+CCc1c(O)cccc1C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)NCc4ccccc4C,CHEMBL299198_active,HIVPR,Active
+COc4ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC2CCOC2)OC3CCCC3)cc4,CHEMBL371589_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CCCc2ccccc2)C(=O)N[C@@H]3[C@H](O)[C@H](O)c4ccccc34,CHEMBL322984_active,HIVPR,Active
+Oc2oc1CCCCCCc1c(=O)c2C(C3CC3)c5cccc(NS(=O)(=O)c4cnccn4)c5,CHEMBL16368_active,HIVPR,Active
+Nc2ncnc3n(C1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)cnc23,CHEMBL603764_active,HIVPR,Active
+N/C(=N\O)c4cccc(CN3[C@H](Cc1ccccc1)[C@H](O)[C@@H](CCc2ccccc2)NC3=O)c4,CHEMBL286159_active,HIVPR,Active
+O[C@@H]2[C@@H](O)[C@@H](Cc1ccccc1)N(CCCCCC(O)=O)C(=O)N(CCCCCC(O)=O)[C@@H]2Cc3ccccc3,CHEMBL29089_active,HIVPR,Active
+OCCCCCN5[C@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc4ccc3ccccc3c4)C5=O,CHEMBL409292_active,HIVPR,Active
+CC(C)C3(CCc1cncs1)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)=C(O)O3,CHEMBL77497_active,HIVPR,Active
+CCC(c2cccc(NS(=O)(=O)c1ccc(C#N)cc1)c2)c4c(O)c3CCCCCCCCc3oc4=O,CHEMBL335653_active,HIVPR,Active
+O[C@@H]4[C@@H](O)[C@@H](Cc1ccccc1)N(C/C=C/c2cn[nH]c2)C(=O)N(C/C=C/c3cn[nH]c3)[C@@H]4Cc5ccccc5,CHEMBL354831_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CSc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34,CHEMBL108918_active,HIVPR,Active
+CC(C)[C@H]1SCC[C@H]1OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN4C[C@H]3CCS[C@H]3C[C@H]4C(=O)NC(C)(C)C,CHEMBL95546_active,HIVPR,Active
+O[C@H]5[C@@H](Cc1ccccc1)NC(=O)N(Cc3cccc(c2cc[nH]n2)c3)[C@H](Cc4ccccc4)[C@@H]5O,CHEMBL292043_active,HIVPR,Active
+O[C@@H]5[C@@H](O)[C@@H](Cc2ccc1OCCOc1c2)N(CC3CC3)C(=O)N(CC4CC4)[C@@H]5Cc7ccc6OCCOc6c7,CHEMBL36125_active,HIVPR,Active
+C[C@@H]1OCC[C@@H]1OC(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN4C[C@H]3CCS[C@H]3C[C@H]4C(=O)NC(C)(C)C,CHEMBL99336_active,HIVPR,Active
+Nc5[nH]nc6ccc(CN4[C@H](Cc1ccccc1)[C@H](O)[C@@H](CCc2ccccc2)N(Cc3ccccc3)C4=O)cc56,CHEMBL36581_active,HIVPR,Active
+O[C@@H]5[C@@H](O)[C@@H](Cc1ccccc1)N(C2CCCC2)C(=O)N(Cc4ccc3ccccc3c4)[C@@H]5Cc6ccccc6,CHEMBL87329_active,HIVPR,Active
+Nc5cccc(CN4[C@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(C3CCCC3)C4=O)c5,CHEMBL431684_active,HIVPR,Active
+Nc5cccc(N4[C@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(c3cccc(N)c3)C4=O)c5,CHEMBL334180_active,HIVPR,Active
+CC(C)C3(CCc1cc[nH]n1)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)=C(O)O3,CHEMBL305814_active,HIVPR,Active
+Cc1c(O)cccc1C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN4C[C@H]3CCS[C@H]3C[C@H]4C(=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)NCc2ccccc2,CHEMBL313955_active,HIVPR,Active
+O[C@@H]4[C@@H](O)[C@@H](OCc1cncs1)[C@@H](Cc2ccccc2)S(=O)(=O)[C@H](Cc3ccccc3)[C@@H]4OCc5cncs5,CHEMBL326764_active,HIVPR,Active
+CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc2ccc(C1=C(O)C(=O)CCC1)cc2)C(=O)NC(=O)[C@@H](C)C(C)C,CHEMBL1161741_active,HIVPR,Active
+O[C@@H]5[C@@H](O)[C@@H](Cc1ccccc1)N(Cc3ccc2ccccc2c3)C(=O)N(Cc4cccc(O)c4)[C@@H]5Cc6ccccc6,CHEMBL412810_active,HIVPR,Active
+O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)[C@H](Cc4ccccc4)NC(=O)OC5CCCC5,CHEMBL101560_active,HIVPR,Active
+CC(C)C3(CCc1ccoc1)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)=C(O)O3,CHEMBL78261_active,HIVPR,Active
+CC(C)C3(CCc1cccs1)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)=C(O)O3,CHEMBL77431_active,HIVPR,Active
+Nc4[nH]nc5ccc(CN3[C@H](Cc1ccccc1)[C@H](O)[C@@H](CCc2ccccc2)NC3=O)cc45,CHEMBL36437_active,HIVPR,Active
+CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c3ccccc3,CHEMBL288836_active,HIVPR,Active
+Oc2oc1CCCCCCc1c(=O)c2C(C3CC3)c6cccc(NS(=O)(=O)c5ccc4ccccc4n5)c6,CHEMBL16536_active,HIVPR,Active
+O[C@@H]4[C@@H](O)[C@@H](Cc1ccccc1)N(CC2CC2)C(=O)N(C/C=C/c3cn[nH]c3)[C@@H]4Cc5ccccc5,CHEMBL167402_active,HIVPR,Active
+O[C@@H](C[C@@H](Cc1ccccc1)C(=O)NC2[C@H](O)Cc3ccccc23)CN5[C@@H](Cc4ccccc4)C[C@H](CC=C)C5=O,CHEMBL187057_active,HIVPR,Active
+CC(C)C3(CCc1nc(C)cs1)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)=C(O)O3,CHEMBL306963_active,HIVPR,Active
+N/C(=N\O)c5cccc(CN4[C@H](Cc1ccccc1)[C@H](O)[C@@H](CCc2ccccc2)N(CC3CC3)C4=O)c5,CHEMBL287923_active,HIVPR,Active
+CCC(CC1CCOCC1)c5cc(O)c(C(C2CC2)c4cccc(NS(=O)(=O)c3cn(C)cn3)c4)c(=O)o5,CHEMBL79116_active,HIVPR,Active
+OCc5ccc(CN4[C@H](Cc1ccccc1)[C@H](O)CN(Cc2ccoc2)N(Cc3ccc(CO)cc3)C4=O)cc5,CHEMBL340958_active,HIVPR,Active
+Cc1c(O)cccc1C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN4C[C@H]3CCS[C@H]3C[C@H]4C(=O)NC(C)(C)C,CHEMBL98096_active,HIVPR,Active
+COc5ccc(S(=O)(=O)N(CC1CCCC1)C[C@@H](O)CN4[C@@H](Cc2ccccc2)C[C@H](Cc3ccccc3)C4=O)cc5,CHEMBL324144_active,HIVPR,Active
+CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](N)C(c1ccccc1)c2ccccc2)S(=O)(=O)c3ccc(N)cc3,CHEMBL209023_active,HIVPR,Active
+CCC(Cc1ccccc1)c5cc(O)c(C(C2CC2)c4cccc(NS(=O)(=O)c3cn(C)cn3)c4)c(=O)o5,CHEMBL312178_active,HIVPR,Active
+CCCC4(CCC)CC(=O)C(C(C1CC1)c3cccc(NS(=O)(=O)c2cn(C)cn2)c3)=C(O)O4,CHEMBL324579_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc2ccncc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34,CHEMBL430692_active,HIVPR,Active
+CCC(CC)c4cc(O)c(C(C1CC1)c3cccc(NS(=O)(=O)c2cn(C)cn2)c3)c(=O)o4,CHEMBL310123_active,HIVPR,Active
+CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc2ccc(c1nccs1)cc2)C(=O)NC(=O)[C@@H](C)C(C)C,CHEMBL1161738_active,HIVPR,Active
+FC(F)(C(=O)NCc1ccccc1)C(=O)C(Cc2ccccc2)NC(=O)OCc3ccccc3,CHEMBL86925_active,HIVPR,Active
+O[C@@H]4[C@@H](O)[C@@H](OCc1ccccc1)[C@@H](Cc2ccccc2)S(=O)(=O)[C@H](Cc3ccccc3)[C@@H]4OCc5ccccc5,CHEMBL323814_active,HIVPR,Active
+O[C@H]2Cc1ccccc1C2NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc3ccccc3)C(=O)NC4[C@@H](O)Cc5ccccc45,CHEMBL1161742_active,HIVPR,Active
+CC(C)CCN(C[C@@H](O)[C@H]1Cc2ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2)S(=O)(=O)c3ccccc3,CHEMBL83186_active,HIVPR,Active
+CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc2ccc(c1ccccn1)cc2)C(=O)NC(=O)[C@@H](C)C(C)C,CHEMBL1161743_active,HIVPR,Active
+Nc5[nH]nc6ccc(CN4[C@H](CCc1ccccc1)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3ccccc3)C4=O)cc56,CHEMBL431321_active,HIVPR,Active
+Oc3oc(C(CC1CC1)CC2CC2)cc(=O)c3C(C4CC4)c6cccc(NS(=O)(=O)c5ccccn5)c6,CHEMBL130184_active,HIVPR,Active
+COc3ccc(S(=O)(=O)N(CC(C)C)CC(O)C2CCCCCCCCOc1c(O)cccc1C(=O)N2)cc3,CHEMBL195791_active,HIVPR,Active
+COc5ccc4c(O)c(C(C1CC1)c3cccc(NS(=O)(=O)c2cn(C)cn2)c3)c(=O)oc4c5,CHEMBL80972_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)CCc4ccccc34,CHEMBL325551_active,HIVPR,Active
+CCCC5(CCc1ccccc1)CC(=O)C(C(C2CC2)c4cccc(NS(=O)(=O)c3cn(C)cn3)c4)=C(O)O5,CHEMBL117638_active,HIVPR,Active
+CC(C)CN([C@@H](CCCCNC(=O)CN(Cc1ccccc1)c2ccccc2)C(O)=O)S(=O)(=O)c3ccc(C)cc3,CHEMBL132606_active,HIVPR,Active
+CC(C)C4(CCc1c[nH]c2ccccc12)CC(=O)C(Sc3cc(C)c(CO)cc3C(C)(C)C)=C(O)O4,CHEMBL308615_active,HIVPR,Active
+O[C@@H]4[C@@H](O)[C@@H](Cc1ccccc1)N(Cc2cccc(O)c2)C(=NC#N)N(Cc3cccc(O)c3)[C@@H]4Cc5ccccc5,CHEMBL287112_active,HIVPR,Active
+Cn1ccnc1S(=O)(=O)Nc6cccc(C(C2CC2)c5c(O)cc(C(CC3CC3)CC4CC4)oc5=O)c6,CHEMBL128629_active,HIVPR,Active
+Cn6cnc(S(=O)(=O)Nc5cccc(C(C1CC1)c4c(O)cc(C(CC2CC2)CC3CC3)oc4=O)c5)c6,CHEMBL78887_active,HIVPR,Active
+CC(C)C3(CCc1ccco1)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)=C(O)O3,CHEMBL311555_active,HIVPR,Active
+Cc1c(O)cccc1C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c3cccc(O)c3C)Cc4ccccc4,CHEMBL49744_active,HIVPR,Active
+CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc2ccc(CCc1ccccc1)cc2)C(=O)NC(=O)[C@@H](C)C(C)C,CHEMBL1161733_active,HIVPR,Active
+CCC(c1ccccc1)c3c(O)oc2ccccc2c3=O,CHEMBL16694_active,HIVPR,Active
+Oc2oc1CCCCCCc1c(=O)c2C(C3CC3)c5cccc(NS(=O)(=O)c4ncccn4)c5,CHEMBL16232_active,HIVPR,Active
+Cc4cc(O)c(C)c(C(=O)N[C@@H](Cc2ccc1ccccc1c2)[C@H](O)C(=O)N3C[C@@H](Cl)C[C@H]3C(=O)NC(C)(C)C)c4,CHEMBL116867_active,HIVPR,Active
+Cc1c(O)cccc1C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3C[C@@H](Cl)C[C@H]3C(=O)NC(C)(C)C,CHEMBL113958_active,HIVPR,Active
+Oc2oc1CCCCCCc1c(=O)c2C(C3CC3)c5cccc(NS(=O)(=O)c4ccccn4)c5,CHEMBL16636_active,HIVPR,Active
+CCCC3(CCC)CC(=O)C(C(c2cccc(NS(=O)(=O)c1cn(C)cn1)c2)C(C)(C)C)=C(O)O3,CHEMBL117719_active,HIVPR,Active
+COc5cccc(C[C@@H]3[C@H](O)[C@@H](O)[C@@H](Cc1cccc(OC)c1)N(CC2CC2)C(=O)N3CC4CC4)c5,CHEMBL68904_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)c3ccccc3,CHEMBL98355_active,HIVPR,Active
+CC(C)C3(CCc1cccnc1)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)=C(O)O3,CHEMBL74508_active,HIVPR,Active
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+CCC(C3=C(O)OC(CCC1CC1)(CCC2CC2)CC3=O)c5cccc(NS(=O)(=O)c4cn(C)cn4)c5,CHEMBL332043_active,HIVPR,Active
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+Oc2oc1CCCCCCc1c(=O)c2C(C3CC3)c5cccc(CS(=O)(=O)c4ccc(C#N)cc4)c5,CHEMBL131128_active,HIVPR,Active
+Oc2oc1CCCCCCc1c(=O)c2C(C3CC3)c5cccc(CS(=O)(=O)c4ccccn4)c5,CHEMBL129802_active,HIVPR,Active
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+O[C@@H]2Cc1ccccc1C2C6=C(O)[C@@](C[C@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CCOC4)(Cc5ccccc5)N=C6,CHEMBL293808_active,HIVPR,Active
+COc3ccc(S(=O)(=O)N(CC(C)C)CC(O)C2CCCC/C=C\COc1c(O)cccc1C(=O)N2)cc3,CHEMBL426812_active,HIVPR,Active
+COc2ccc(S(=O)(=O)N(CC(C)C)CC(O)C(CCCCC=C)NC(=O)c1cccc(O)c1OCCC=C)cc2,CHEMBL195666_active,HIVPR,Active
+COc3ccc(S(=O)(=O)N(CC(C)C)CC(O)C2CCCCCCCCCOc1c(O)cccc1C(=O)N2)cc3,CHEMBL364086_active,HIVPR,Active
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+CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)C5(CC=C)C(=O)Nc4ccccc45,CHEMBL383756_active,HIVPR,Active
+Cc3cc(SC2=C(O)OC(C)(CCc1ccc(O)cc1)CC2=O)c(C(C)(C)C)cc3OS(=O)(=O)Cn4ccnc4,CHEMBL169256_active,HIVPR,Active
+O[C@@H]4[C@@H](O)[C@@H](Cc1ccccc1)N(CC2CCC2)C(=NC#N)N(CC3CCC3)[C@@H]4Cc5ccccc5,CHEMBL36129_active,HIVPR,Active
+CCCC(c3cccc(NS(=O)(=O)c1cccc2cccnc12)c3)c5c(O)c4CCCCCCc4oc5=O,CHEMBL274470_active,HIVPR,Active
+CCCC(c2cccc(NS(=O)(=O)c1cccnc1)c2)c4c(O)c3CCCCCCc3oc4=O,CHEMBL16238_active,HIVPR,Active
+COc4ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]2CO[C@@H]3OCCC[C@H]23)cc4,CHEMBL422718_active,HIVPR,Active
+CCc1c(O)cccc1C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)NC(C)(C)C,CHEMBL300257_active,HIVPR,Active
+Oc3oc(C(CC1CC1)CC2CC2)cc(=O)c3C(C4CC4)c6cccc(CS(=O)(=O)c5ccccn5)c6,CHEMBL127219_active,HIVPR,Active
+O[C@@H]3CN(Cc1ccccc1)C(=O)N(Cc2ccccc2)[C@@H]3Cc4ccccc4,CHEMBL36380_active,HIVPR,Active
+COc3ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CCSC2)cc3,CHEMBL161644_active,HIVPR,Active
+CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)COc2c(C)cccc2C)S(=O)(=O)c3ccc(N)cc3,CHEMBL265588_active,HIVPR,Active
+CCCCN3[C@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCC)C3=NC#N,CHEMBL285180_active,HIVPR,Active
+COc3ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC2CCCCC2)cc3,CHEMBL187387_active,HIVPR,Active
+CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN3CC2CCCCC2C[C@H]3C(=O)NC(C)(C)C,CHEMBL72474_active,HIVPR,Active
+Cc1cccc(C)c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N(Cc3ccccc3)NC(=O)c4cccc(O)c4C,CHEMBL367679_active,HIVPR,Active
+CCCC5(CCc1ccccc1)CC(=O)C(C(CC)c4cccc(NS(=O)(=O)c2cccc3cccnc23)c4)=C(O)O5,CHEMBL20846_active,HIVPR,Active
+Cc1c(O)cccc1C(=O)N[C@@H](CSc3ccc2ccccc2c3)[C@H](O)Cc4ccccc4C(=O)NC(C)(C)C,CHEMBL128696_active,HIVPR,Active
+CCCC4(CCc1ccccc1)OC(O)=C(C(CC)c3cccc(NS(=O)(=O)c2ccc(C#N)cn2)c3)C(=O)O4,CHEMBL315121_active,HIVPR,Active
+COc3ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccc(O)c2C)cc3,CHEMBL263540_active,HIVPR,Active
+NC(=O)c2[nH]c1ccc(Cl)cc1c2S(=O)(=O)c3ccccc3,CHEMBL283950_active,HIVPR,Active
+CC(C)CN(CC(O)C2CCCCCCCCOc1c(O)cccc1C(=O)N2)S(=O)(=O)c4ccc3OCOc3c4,CHEMBL192190_active,HIVPR,Active
+Oc2oc1CCCCCCc1c(=O)c2C(C3CC3)c5cccc(NS(=O)(=O)/C=C/c4ccccc4)c5,CHEMBL278426_active,HIVPR,Active
+Cn1ccnc1S(=O)(=O)Cc5cccc(C(C2CC2)c4c(O)c3CCCCCCc3oc4=O)c5,CHEMBL338756_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)Nc5cccc(C(C2CC2)c4c(O)c3CCCCCCc3oc4=O)c5,CHEMBL342947_active,HIVPR,Active
+CC(C)C4(CCc1ccccc1)CC(=O)C(Sc3cc(C)c(NS(=O)(=O)c2ccccn2)cc3C(C)(C)C)=C(O)O4,CHEMBL169381_active,HIVPR,Active
+CC(C)[C@@H]4[C@H](OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN3C[C@H]2CCC[C@H]2C[C@H]3C(=O)NC(C)(C)C)CCS4(=O)=O,CHEMBL17788_active,HIVPR,Active
+COc3ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)cc3,CHEMBL336684_active,HIVPR,Active
+Cn1ccnc1S(=O)(=O)Cc6cccc(C(C2CC2)c5c(O)cc(C(CC3CC3)CC4CC4)oc5=O)c6,CHEMBL340638_active,HIVPR,Active
+CCC(CC)ON(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c2ccc(OC)cc2,CHEMBL365573_active,HIVPR,Active
+Cc4cc(SC3=C(O)OC(CCc1ccc(N)cc1)(C2CCCCC2)CC3=O)c(C(C)(C)C)cc4CO,CHEMBL121706_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]2C[C@@H]1SCC[C@@H]1CN2C[C@@H](O)[C@H](CSc3ccccc3)NC(=O)OCc4ccccc4,CHEMBL318217_active,HIVPR,Active
+CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc2ccc(F)cc2)S(=O)(=O)c3ccc(N)cc3,CHEMBL367805_active,HIVPR,Active
+O[C@@H]6[C@@H](O)[C@@H](Cc1ccccc1)N(Cc3ccc2ncoc2c3)C(=O)N(Cc5ccc4ncoc4c5)[C@@H]6Cc7ccccc7,CHEMBL330619_active,HIVPR,Active
+Clc4ccc3[nH]c(c1ncc[nH]1)c(S(=O)(=O)c2ccccc2)c3c4,CHEMBL148371_active,HIVPR,Active
+CCC(Cc1ccccc1)c6cc(O)c(C(C2CC2)c5cccc(NS(=O)(=O)c3cccc4cccnc34)c5)c(=O)o6,CHEMBL78822_active,HIVPR,Active
+CC(C)C4(CCc1ccccc1)CC(=O)C(Sc3cc(C)c(NS(=O)(=O)c2cccnc2)cc3C(C)(C)C)=C(O)O4,CHEMBL353086_active,HIVPR,Active
+Oc2oc1CCCCCCc1c(=O)c2C(C3CC3)c5cccc(NS(=O)(=O)C4CCCCC4)c5,CHEMBL16564_active,HIVPR,Active
+CC(C)C4(CCc1ccccc1)CC(=O)C(Sc3cc(C)c(NS(=O)(=O)c2cccs2)cc3C(C)(C)C)=C(O)O4,CHEMBL351155_active,HIVPR,Active
+CC(C)CN([C@@H](CCCCNC(=O)N(Cc1ccccc1)Cc2ccncc2)C(O)=O)S(=O)(=O)c3ccc(C)cc3,CHEMBL181972_active,HIVPR,Active
+O[C@@H]4[C@@H](CCc1ccccc1)N(CC2CC2)C(=O)N(CC3CC3)[C@@H]4Cc5ccccc5,CHEMBL36725_active,HIVPR,Active
+OC=C,CHEMBL76101_active,HIVPR,Active
+Cc5ccc(S(=O)(=O)N(CC1CC1)[C@@H](CCCCNC(=O)OCC3c2ccccc2c4ccccc34)C(O)=O)cc5,CHEMBL178490_active,HIVPR,Active
+CC(C)C[C@H](C[C@H](O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OCc2ccccc2)C(=O)NC(C(C)C)C(N)=O,CHEMBL188916_active,HIVPR,Active
+Oc2oc1CCCCCCc1c(=O)c2C(C3CC3)c5cccc(NS(=O)(=O)CCc4ccccc4)c5,CHEMBL276318_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@H]1CCCN1C(=O)C(O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)OCc3ccccc3,CHEMBL27326_active,HIVPR,Active
+CCC(C)[C@@H]2NC(=O)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc3ccc(OCCCNC2=O)cc3,CHEMBL46728_active,HIVPR,Active
+CCCS(=O)(=O)Nc4cccc(C(C1CC1)c3c(O)c2CCCCCCc2oc3=O)c4,CHEMBL16427_active,HIVPR,Active
+Oc2oc1CCCCCCc1c(=O)c2C(C3CC3)c6cccc(NS(=O)(=O)c5ccc4ccccc4c5)c6,CHEMBL280104_active,HIVPR,Active
+Cc5ccc(S(=O)(=O)Cc4cccc(C(C1CC1)c3c(O)c2CCCCCCc2oc3=O)c4)cc5,CHEMBL131395_active,HIVPR,Active
+Cc4cc(SC3=C(O)OC(CCc1ccc(O)cc1)(C2CC2)CC3=O)c(C(C)(C)C)cc4N,CHEMBL35271_active,HIVPR,Active
+O[C@@H]4[C@@H](O)[C@@H](Cc1ccccc1)N(CC2CCCC2)C(=O)N(CC3CCCC3)[C@@H]4Cc5ccccc5,CHEMBL287274_active,HIVPR,Active
+O[C@@H]5[C@@H](O)[C@@H](Cc2ccc1ccccc1c2)N(CC3CC3)C(=O)N(CC4CC4)[C@@H]5Cc7ccc6ccccc6c7,CHEMBL303035_active,HIVPR,Active
+CC(C)[C@@H]4[C@H](OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN3CCN(C2CC2)C[C@H]3C(=O)NC(C)(C)C)CCS4(=O)=O,CHEMBL90313_active,HIVPR,Active
+OCc5ccc(CN4[C@H](Cc1ccncc1)[C@H](O)[C@@H](O)[C@@H](Cc2ccncc2)N(Cc3ccc(CO)cc3)C4=O)cc5,CHEMBL262503_active,HIVPR,Active
+COc6ccc5c(O)c(C(C1CC1)c4cccc(NS(=O)(=O)c2cccc3cccnc23)c4)c(=O)oc5c6,CHEMBL80362_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)[C@H]2Cc3ccc(OCCCC(=O)NC(CC(N)=O)C(=O)N2)cc3,CHEMBL84650_active,HIVPR,Active
+CC(C)C3(CCC1CCCO1)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)=C(O)O3,CHEMBL78217_active,HIVPR,Active
+CC(C)C4(CCc1ccc(O)cc1)CC(=O)C(Sc3cc(C)c(NC(=O)c2ccc(C#N)cc2)cc3C(C)(C)C)=C(O)O4,CHEMBL37597_active,HIVPR,Active
+OC(=O)CCCCC3(c1ccccc1)CC(=O)C(SCCc2ccccc2)=C(O)O3,CHEMBL125448_active,HIVPR,Active
+CC(C)C4(CCc1ccc(O)cc1)CC(=O)C(Sc3cc(C)c(NC(=O)c2ccncc2)cc3C(C)(C)C)=C(O)O4,CHEMBL38154_active,HIVPR,Active
+CC(C)C4(CCc1ccc(O)cc1)CC(=O)C(Sc3cc(C)c(NC(=O)c2cccnc2)cc3C(C)(C)C)=C(O)O4,CHEMBL432665_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](C3CCCCC3)C(N)=O,CHEMBL99016_active,HIVPR,Active
+O[C@@H]5[C@@H](O)[C@@H](Cc1ccccc1)N(Cc3ccc2ccccc2c3)C(=O)N(Cc4cccnc4)[C@@H]5Cc6ccccc6,CHEMBL314709_active,HIVPR,Active
+Oc3oc(C(CC1CC1)CC2CC2)cc(=O)c3C(C4CC4)c7cccc(NS(=O)(=O)c5cccc6cccnc56)c7,CHEMBL311570_active,HIVPR,Active
+CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC3C[C@H]2CCC[C@H]2C3)S(=O)(=O)c4ccc(CO)cc4,CHEMBL377249_active,HIVPR,Active
+Oc3oc(C(CC1CC1)CC2CC2)cc(=O)c3C(C4CC4)c6cccc(NS(=O)(=O)c5ccc(C#N)cc5)c6,CHEMBL80494_active,HIVPR,Active
+CC[C@H]4[C@@H](OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN3C[C@H]2CCCC[C@H]2C[C@H]3C(=O)NC(C)(C)C)CCS4(=O)=O,CHEMBL17600_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CC(=O)c2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34,CHEMBL268512_active,HIVPR,Active
+Oc2oc1CCCCCCc1c(=O)c2C(C3CC3)c6cccc(NS(=O)(=O)c4cccc5ccccc45)c6,CHEMBL417993_active,HIVPR,Active
+O[C@@H](C[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)[C@H](Cc3ccccc3)NC(=O)OCc4ccccc4,CHEMBL314753_active,HIVPR,Active
+O[C@@H](C[C@]4(Cc1ccccc1)N=CC(C2CNC(=O)c3ccccc23)=C4O)[C@H](Cc5ccccc5)NC(=O)O[C@H]6CCOC6,CHEMBL300812_active,HIVPR,Active
+CCC(Cc1ccccc1)c5cc(O)c(C(C2CC2)c4cccc(NS(=O)(=O)c3ccc(C#N)cc3)c4)c(=O)o5,CHEMBL76486_active,HIVPR,Active
+O[C@@H]4[C@@H](O)[C@@H](Cc1ccccc1)N(CC2CCCCC2)C(=NC#N)N(CC3CCCCC3)[C@@H]4Cc5ccccc5,CHEMBL286456_active,HIVPR,Active
+Cc1cccc(C)c1OCC(=O)NN(Cc2ccccc2)C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4C,CHEMBL172012_active,HIVPR,Active
+COc5ccc4c(O)c(C(C1CC1)c3cccc(NS(=O)(=O)c2ccc(C#N)cc2)c3)c(=O)oc4c5,CHEMBL80556_active,HIVPR,Active
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+Cc2cn([C@H]1C[C@H](N=N#N)[C@@H](CO)O1)c(=O)[nH]c2=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](Cc2ccccc2)C(N)=O,CHEMBL45953_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]5(Cc2ccc(O)cc2)N=CC(C3[C@H](O)Cc4ccccc34)=C5O,CHEMBL430445_active,HIVPR,Active
+Cc4cc(SC3=C(O)OC(CCc1ccc(O)cc1)(C2CCCC2)CC3=O)c(C(C)(C)C)cc4N,CHEMBL37541_active,HIVPR,Active
+CCN4CCN(C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC2[C@H](O)Cc3ccccc23)[C@H](C(=O)NC(C)(C)C)C4,CHEMBL333610_active,HIVPR,Active
+CC4CCCCCCCCCCOC(=O)N(CC(O)C(Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)C4,CHEMBL292373_active,HIVPR,Active
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+Oc2oc1CCCCCCc1c(=O)c2C(C3CC3)c5cccc(NS(=O)(=O)c4cccs4)c5,CHEMBL16245_active,HIVPR,Active
+Clc4ccc3[nH]c(C1=NCCN1)c(S(=O)(=O)c2ccccc2)c3c4,CHEMBL264184_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]2C[C@@H]1SCC[C@@H]1CN2C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc4ccccc4,CHEMBL99875_active,HIVPR,Active
+O[C@H](CN(CC1CCCCC1)S(=O)(=O)c2ccccc2)[C@H](Cc3ccccc3)NC(=O)OCc4ccccc4,CHEMBL348282_active,HIVPR,Active
+CC(C)C4(CCc1ccccc1)CC(=O)C(Sc3cc(C)c(OS(=O)(=O)c2ccccn2)cc3C(C)(C)C)=C(O)O4,CHEMBL354615_active,HIVPR,Active
+O[C@@H]5[C@@H](O)[C@@H](Cc1ccccc1)N(Cc3ccc2ccccc2c3)C(=O)N(Cc4ccncc4)[C@@H]5Cc6ccccc6,CHEMBL315300_active,HIVPR,Active
+CC(C)(C)c4c(SC3=C(O)OC(CCc1ccccc1)(c2ccccc2)CC3=O)sc5ccccc45,CHEMBL59522_active,HIVPR,Active
+CC(C)CN([C@@H](CCCCNC(=O)CNc1ccccc1)C(O)=O)S(=O)(=O)c2ccc(C)cc2,CHEMBL132548_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]2CC1CCCCC1CN2C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC4[C@H](O)Cc5ccccc45,CHEMBL113825_active,HIVPR,Active
+CC3(C)SC(C(NC(=O)Cc1ccccc1)C(=O)NCc2ccccc2)NC3C(=O)NC(CO)Cc4ccccc4,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)NCc2ccccn2,CHEMBL166175_active,HIVPR,Active
+CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c2ccccn2)C(C)C)C(=O)NCc3ccccn3,CHEMBL433729_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N2CCC(=O)[C@H]2Sc3ccccc3,CHEMBL302464_active,HIVPR,Active
+Clc5ccc4[nH]c(c2nc1CCCCc1[nH]2)c(S(=O)(=O)c3ccccc3)c4c5,CHEMBL147790_active,HIVPR,Active
+Cc1cccc(C)c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN4C[C@H]3CCCC[C@H]3C[C@H]4C(=O)NC(C)(C)C,CHEMBL12900_active,HIVPR,Active
+O[C@@H]4[C@@H](O)[C@@H](Cc1ccoc1)N(Cc2ccccc2)C(=O)N(Cc3ccccc3)[C@@H]4Cc5ccoc5,CHEMBL66007_active,HIVPR,Active
+COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC2CCCCC2)NC(=O)[C@@H](NC(C)=O)C(C)C,CHEMBL323203_active,HIVPR,Active
+O[C@@H]6[C@H](O)[C@]23CC[C@H]([C@H](OCc1ccccc1)C2)N3C(=O)N(Cc5ccc4[nH]ncc4c5)[C@@H]6Cc7ccccc7,CHEMBL333101_active,HIVPR,Active
+COc5ccc(S(=O)(=O)N(CC1CCCC1)C[C@@H](O)CN4[C@@H](Cc2ccccc2)COC3(CC3)C4=O)cc5,CHEMBL217771_active,HIVPR,Active
+CC(C)(C)c2cc1CCCc1cc2SC5=C(O)OC(CCc3ccccc3)(c4ccccc4)CC5=O,CHEMBL292264_active,HIVPR,Active
+CCCC1CCCCCCc4c1oc(O)c(C(C2CC2)c3ccccc3)c4=O,CHEMBL343163_active,HIVPR,Active
+CC(C)[C@H]1SCC[C@H]1OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN4C[C@H]3CCCC[C@H]3C[C@H]4C(=O)NC(C)(C)C,CHEMBL414648_active,HIVPR,Active
+COC(=O)N[C@@H](C(C)C)C(=O)NN(Cc1ccccc1)C[C@@](O)(Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34,CHEMBL197165_active,HIVPR,Active
+O[C@@H]4[C@@H](O)[C@@H](Cc1cccs1)N(CC2CC2)C(=O)N(CC3CC3)[C@@H]4Cc5cccs5,CHEMBL67813_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]2C[C@@H]1CCCC[C@@H]1CN2C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H]4CCCS(=O)(=O)C4,CHEMBL355316_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]3C=CC[C@H]3O,CHEMBL444057_active,HIVPR,Active
+O[C@@H]4[C@@H](O)[C@@H](Cc1ccccc1)N(Cc2cccnc2)C(=O)N(Cc3cccnc3)[C@@H]4Cc5ccccc5,CHEMBL315639_active,HIVPR,Active
+Cc3cc(SC2=C(O)OC(C)(CCc1ccc(O)cc1)CC2=O)c(C(C)(C)C)cc3OS(=O)(=O)c4ccccc4,CHEMBL172622_active,HIVPR,Active
+Cc2cc(NS(=O)(=O)c1ccc(N)cc1)no2,CHEMBL443_active,HIVPR,Active
+OC(=O)[C@H](CCCCNc1cccc2ccccc12)NC(=O)OCC4c3ccccc3c5ccccc45,CHEMBL359544_active,HIVPR,Active
+CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc2cccs2)S(=O)(=O)c3ccc(N)cc3,CHEMBL360336_active,HIVPR,Active
+CC4C\C=C\CCCCCCCCOC(=O)N(CC(O)C(Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)C4,CHEMBL60728_active,HIVPR,Active
+CC(C)(C)c4c(SC3=C(O)OC(CCc1ccccc1)(c2ccccc2)CC3=O)oc5ccccc45,CHEMBL293860_active,HIVPR,Active
+O[C@@H]6[C@@H](O)[C@@H](Cc1ccccc1)N(Cc3ccc2[nH]cnc2c3)C(=O)N(Cc5ccc4[nH]cnc4c5)[C@@H]6Cc7ccccc7,CHEMBL320219_active,HIVPR,Active
+OC3=C(C(C1CC1)c2ccccc2)COC4=C3CCCCCCC4,CHEMBL137832_active,HIVPR,Active
+CC(C)CN([C@H](CO)CCCCNC(=O)CN(c1ccccc1)c2ccccc2)S(=O)(=O)c3ccc(C)cc3,CHEMBL135365_active,HIVPR,Active
+N/C(=N\O)c5cccc(CN4[C@H](Cc1ccccc1)[C@H](O)[C@H]3C(Cc2ccccc2)N3C4=O)c5,CHEMBL39526_active,HIVPR,Active
+Cc1c(O)cccc1C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN4CC[C@@H](OCc3ccncc3)C[C@H]4C(=O)NC(C)(C)C,CHEMBL276431_active,HIVPR,Active
+COc3ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OCC2CCCCC2)cc3,CHEMBL363469_active,HIVPR,Active
+CC(C)(C)N(CC(O)C1Cc2ccc(OCCCC(=O)NC(CC(N)=O)C(=O)N1)cc2)C(=O)C3CCCCN3,CHEMBL443519_active,HIVPR,Active
+CCC(Cc1ccccc1)c5cc(O)c(C(C2CC2)c4cccc(NS(=O)(=O)c3cccnc3)c4)c(=O)o5,CHEMBL78357_active,HIVPR,Active
+CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)NC(=O)NC(C)(C)C,CHEMBL45310_active,HIVPR,Active
+Cc4ccc(C(C)(C)C)c(SC3=C(O)OC(c1ccccc1)(c2ccccc2)CC3=O)c4,CHEMBL331724_active,HIVPR,Active
+Cc1c(O)cccc1C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN4C[C@H]3CCCC[C@H]3C[C@H]4C(=O)NC(C)(C)C,CHEMBL99607_active,HIVPR,Active
+CC(C)[C@@H]2NC(=O)[C@@H](NC(=O)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)Cc3ccc(OCCCNC2=O)cc3,CHEMBL430995_active,HIVPR,Active
+CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c3ccc2ccccc2n3)S(C)(=O)=O,CHEMBL154952_active,HIVPR,Active
+Oc2oc1CCCCCCc1c(=O)c2C(C3CC3)c5cccc(NS(=O)(=O)Cc4ccccc4)c5,CHEMBL16354_active,HIVPR,Active
+CCCN3CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]2CCS(=O)(=O)[C@@H]2C(C)C)[C@H](C(=O)NC(C)(C)C)C3,CHEMBL91085_active,HIVPR,Active
+C[C@@H]1CC[C@@H](O)[C@H]1N4CC[C@](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)(Cc3ccccc3)C4=O,CHEMBL146361_active,HIVPR,Active
+CC(C)[C@@H]2NC(=O)[C@@H]([C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NCc3ccc(OCCOCCNC2=O)cc3,CHEMBL111906_active,HIVPR,Active
+CC(C)CN([C@@H](CCCCNC(=O)C(=O)Cc1ccccc1)C(O)=O)S(=O)(=O)c2ccc(C)cc2,CHEMBL135603_active,HIVPR,Active
+NC(=O)c2[nH]c1ccc(Cl)cc1c2Sc3ccccc3,CHEMBL286759_active,HIVPR,Active
+CC(C)C4(CCc1ccccc1)CC(=O)C(Sc3cc(C)c(OS(=O)(=O)c2cccnc2)cc3C(C)(C)C)=C(O)O4,CHEMBL354499_active,HIVPR,Active
+OC5=C(Sc1ccccc1C2CCCC2)C(=O)CC(c3ccccc3)(c4ccccc4)O5,CHEMBL341237_active,HIVPR,Active
+CC(C)c1ccccc1Sc3c(O)cc(c2cccc(C)c2)oc3=O,CHEMBL275546_active,HIVPR,Active
+CC(C)(C)[C@@H](CC(=O)Nc1ccccc1)C(=O)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3,CHEMBL307001_active,HIVPR,Active
+Cc4ccc(S(=O)(=O)\N=C(/N)NCCC[C@H](NC(=O)OCC2c1ccccc1c3ccccc23)C(O)=O)cc4,CHEMBL427133_active,HIVPR,Active
+O[C@@H]4[C@@H](O)[C@@H](CCc1ccccc1)N(Cc2ccccc2)S(=O)(=O)N(Cc3ccccc3)[C@@H]4CCc5ccccc5,CHEMBL170517_active,HIVPR,Active
+COc4ccc(S(=O)(=O)N(CC1CCCC1)C[C@@H](O)CN(CCc2ccccc2)C(=O)OC3COCOC3)cc4,CHEMBL122542_active,HIVPR,Active
+COc5ccc(S(=O)(=O)N(CC1CCCC1)C[C@@H](O)CN4[C@@H](Cc2ccccc2)CN(Cc3ccccc3)C4=O)cc5,CHEMBL119490_active,HIVPR,Active
+CCCC4(CCc1ccccc1)OC(O)=C(C(CC)c3cccc(NS(=O)(=O)c2ccc(C#N)cc2)c3)C(=O)O4,CHEMBL89038_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C3(O)CCCC3(C)C,CHEMBL50382_active,HIVPR,Active
+CCC(Cc1ccccc1)c4cc(O)c(C(C2CC2)c3cccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c3)c(=O)o4,CHEMBL122768_active,HIVPR,Active
+Oc2oc1CCCCCCc1c(=O)c2C(C3CC3)c4ccccc4,CHEMBL16584_active,HIVPR,Active
+CCCC3(CCC)CC(=O)C(C(C1CC1)c2ccccc2)=C(O)O3,CHEMBL143758_active,HIVPR,Active
+CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)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)NCc2ccccn2=O,CHEMBL166052_active,HIVPR,Active
+CC(C)[C@H]([C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c2ccccc2)C(=O)N[C@@H]3C(O)Cc4ccccc34,CHEMBL172927_active,HIVPR,Active
+CCCC3(CCc1ccccc1)CC(=O)C(C(C=C)c2ccccc2)=C(O)O3,CHEMBL143385_active,HIVPR,Active
+O[C@@H]2Cc1ccccc1C2NC(=O)[C@H](SCC=C)[C@H](O)[C@@H](O)[C@@H](SCC=C)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34,CHEMBL114258_active,HIVPR,Active
+CC(C)(CO)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)CO,CHEMBL357009_active,HIVPR,Active
+Clc4ccc3[nH]c(C1=NCCS1)c(S(=O)(=O)c2ccccc2)c3c4,CHEMBL144742_active,HIVPR,Active
+COc4ccc(S(=O)(=O)N(CC1CCCC1)C[C@@H](O)CN(CCc2ccccc2)C(=O)OCc3cccnc3)cc4,CHEMBL332611_active,HIVPR,Active
+COc5ccc(S(=O)(=O)N(CC1CCCC1)C[C@@H](O)CN4[C@@H](Cc2ccccc2)CNC3(CCCCC3)C4=O)cc5,CHEMBL433187_active,HIVPR,Active
+CC(C)[C@@H]2NC(=O)[C@@H]([C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NCc3ccc(OCCCCNC2=O)cc3,CHEMBL326070_active,HIVPR,Active
+CC(C)[C@@H]2NC(=O)CCCCOc3ccc(C[C@H]([C@H](O)CN1CCCC[C@H]1C(=O)NC(C)(C)C)NC2=O)cc3,CHEMBL87772_active,HIVPR,Active
+N/C(=N\O)c5cccc(CN4[C@H](CCc1ccccc1)[C@@H](CCc2ccccc2)N(Cc3cccc(C(=N)NO)c3)C4=O)c5,CHEMBL342772_active,HIVPR,Active
+CC(C)C3(CCc1cncnc1)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)=C(O)O3,CHEMBL74275_active,HIVPR,Active
+Nc2nc(=O)n([C@H]1OC(CO)C(F)=C1)cc2F,CHEMBL109896_active,HIVPR,Active
+CC(C)CN([C@@H](CCCCNC(=O)COc1ccccc1)C(O)=O)S(=O)(=O)c2ccc(C)cc2,CHEMBL338734_active,HIVPR,Active
+CC(C)CN([C@@H](CCCCNC(=O)CSc1ccccc1)C(O)=O)S(=O)(=O)c2ccc(C)cc2,CHEMBL342439_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)OCc3ccccc3,CHEMBL93082_active,HIVPR,Active
+CC(C)(C)c2oc1ccccc1c2SC5=C(O)OC(CCc3ccccc3)(c4ccccc4)CC5=O,CHEMBL292791_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]2CN(C(=O)OCc1ccccc1)CCN2C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CCOC4,CHEMBL309346_active,HIVPR,Active
+CC(C)CN([C@@H](CCCCNC(=O)N(Cc1ccccc1)C(C)C)C(O)=O)S(=O)(=O)c2ccc(C)cc2,CHEMBL365612_active,HIVPR,Active
+Oc3oc(C(CC1CC1)CC2CC2)cc(=O)c3C(C4CC4)c6cccc(CS(=O)(=O)c5ccc(F)cc5)c6,CHEMBL131821_active,HIVPR,Active
+CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSc1ccccc1)[C@H](O)Cc2ccccc2C(=O)NC(C)(C)C,CHEMBL423648_active,HIVPR,Active
+Nc4nc(c2[nH]c1ccc(Cl)cc1c2S(=O)(=O)c3ccccc3)cs4,CHEMBL558604_active,HIVPR,Active
+COc4ccc(S(=O)(=O)N(CC1CCCC1)C[C@@H](O)CN(CCc2ccccc2)C(=O)OCc3ccccc3)cc4,CHEMBL121146_active,HIVPR,Active
+COc4ccc(S(=O)(=O)N(CC1CCCC1)C[C@@H](O)CN(CCc2ccccc2)C(=O)Cc3ccccc3)cc4,CHEMBL119998_active,HIVPR,Active
+COc4ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]3C[C@@]2(CCCO2)CCO3)cc4,CHEMBL175243_active,HIVPR,Active
+CC(C)[C@@H]2NC(=O)CNC(=O)COc3ccc(C[C@@H](C(=O)C(F)(F)C(=O)NCc1ccccc1)NC2=O)cc3,CHEMBL331994_active,HIVPR,Active
+CC(C)CN([C@@H](CCCCNC(=O)CS(=O)(=O)c1ccccc1)C(O)=O)S(=O)(=O)c2ccc(C)cc2,CHEMBL132973_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc2ccc(OCc1ccccc1)cc2)C(=O)N3CCC(=O)[C@H]3Sc4ccccc4,CHEMBL294097_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@H]1CCCN1C(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)OCc3ccccc3,CHEMBL24181_active,HIVPR,Active
+CC(=O)N[C@@H](CS(=O)(=O)c1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)Cc3ccccc3C(=O)NC(C)(C)C,CHEMBL275960_active,HIVPR,Active
+OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCC3c2ccccc2c4ccccc34,CHEMBL359477_active,HIVPR,Active
+CC4(C)O[C@H]3[C@@H](Cc1ccccc1)N(CC#C)C(=O)N(CC#C)[C@H](Cc2ccccc2)[C@@H]3O4,CHEMBL424529_active,HIVPR,Active
+COc4ccc(S(=O)(=O)N(CC1CCCC1)C[C@@H](O)CN(CCc2ccccc2)C(=O)NCc3ccccc3)cc4,CHEMBL333312_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)NC3Cc4ccccc34,CHEMBL279279_active,HIVPR,Active
+COc3ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Oc2ccccc2)cc3,CHEMBL187776_active,HIVPR,Active
+CCCC2(CCC)CC(=O)C(C(CC)c1ccccc1)=C(O)O2,CHEMBL143656_active,HIVPR,Active
+O[C@@H]4[C@@H](O)[C@@H](Cc1ccccc1)N(CC2CC2)C(=NC#N)N(CC3CC3)[C@@H]4Cc5ccccc5,CHEMBL36118_active,HIVPR,Active
+O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)CN6[C@@H](Cc4ccccc4)CC5(CCOCC5)C6=O,CHEMBL333821_active,HIVPR,Active
+O[C@@H]6[C@@H](CCc1ccccc1)N(Cc3ccc2ccccc2c3)C(=O)N(Cc5ccc4ccccc4c5)[C@@H]6Cc7ccccc7,CHEMBL289715_active,HIVPR,Active
+NC(=O)c2[nH]c1ccc(Cl)cc1c2S(=O)c3ccccc3,CHEMBL23401_active,HIVPR,Active
+COc5ccc(S(=O)(=O)N(CC1CCCC1)N4[C@@H](Cc2ccccc2)COC3(CCOCC3)C4=O)cc5,CHEMBL383924_active,HIVPR,Active
+CCC(C4=C(O)OC(C23CC1CC(CC(C1)C2)C3)CC4=O)c6cccc(NS(=O)(=O)c5cn(C)cn5)c6,CHEMBL333924_active,HIVPR,Active
+CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc3ccc2ccccc2c3)NC(=O)c5cccc4NCCCc45,CHEMBL353119_active,HIVPR,Active
+Oc3oc2C(CC1CC1)CCCCCCc2c(=O)c3C(C4CC4)c5ccccc5,CHEMBL335789_active,HIVPR,Active
+Oc3oc2C(CC1CC1)CCCCCc2c(=O)c3C(C4CC4)c5ccccc5,CHEMBL138135_active,HIVPR,Active
+CC6(N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)Cc4ccccc4)C(=O)Nc5ccccc56,CHEMBL205758_active,HIVPR,Active
+CC(C)c1ccccc1SC4=C(O)OC(CCCCC(=O)NCc2ccccc2)(c3ccccc3)CC4=O,CHEMBL164570_active,HIVPR,Active
+Cc4ccc(S(=O)(=O)NCCC[C@H](NC(=O)OCC2c1ccccc1c3ccccc23)C(O)=O)cc4,CHEMBL179323_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CC=C)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23,CHEMBL321641_active,HIVPR,Active
+COc4ccc3c(O)c(C(C1CC1)c2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)c(=O)oc3c4,CHEMBL80529_active,HIVPR,Active
+CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC2c1ccccc1c3ccccc23)C(O)=O,CHEMBL178424_active,HIVPR,Active
+CC(C)(C)c2cc1CCCCc1cc2SC5=C(O)OC(CCc3ccccc3)(c4ccccc4)CC5=O,CHEMBL418680_active,HIVPR,Active
+O[C@@H]4[C@@H](O)[C@@H](CC1CCCCC1)N(Cc2ccccc2)C(=O)N(Cc3ccccc3)[C@@H]4CC5CCCCC5,CHEMBL69632_active,HIVPR,Active
+CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc2ccc(F)cc2)NC(=O)[C@@H](NC(C)=O)C(C)C,CHEMBL320671_active,HIVPR,Active
+Clc5ccc4[nH]c(C2=N[C@H]1CCCC[C@@H]1N2)c(S(=O)(=O)c3ccccc3)c4c5,CHEMBL144409_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)C(N)=O,CHEMBL97423_active,HIVPR,Active
+CCCCN4N(S(=O)(=O)c1cccc(OC)c1)C[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3cccc(C(=N)NO)c3)C4=O,CHEMBL183095_active,HIVPR,Active
+FC(F)(F)[C@@]3(C#CC1CC1)NC(=O)Nc2ccc(Cl)cc23,CHEMBL283619_active,HIVPR,Active
+OC5=C(Sc1ccccc1C2CCCCC2)C(=O)CC(CCc3ccccc3)(c4ccccc4)O5,CHEMBL122320_active,HIVPR,Active
+OC4[C@@H](Cc1ccccc1)N(Cc2cccc(O)c2)C(=O)N(Cc3cccc(O)c3)[C@@H]4Cc5ccccc5,CHEMBL37118_active,HIVPR,Active
+CCCC4(CCc1ccccc1)CC(=O)C(C(CCc2ccccc2)c3ccccc3)=C(O)O4,CHEMBL143773_active,HIVPR,Active
+Oc2oc1CCCCCCc1c(=O)c2C(C3CC3)c5cccc(NC(=O)Cc4ccccc4)c5,CHEMBL139519_active,HIVPR,Active
+CC(C)OC(=O)c1ccccc1CSc3c(O)cc(c2ccccc2)oc3=O,CHEMBL276097_active,HIVPR,Active
+CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc2cccnc2)S(=O)(=O)c3ccc(N)cc3,CHEMBL367830_active,HIVPR,Active
+CC(C)[C@@H](CO)N3CC[C@](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)(Cc2ccccc2)C3=O,CHEMBL148090_active,HIVPR,Active
+CCCC4(CCc1ccccc1)CC=c3c(O)c(C(CC)c2ccccc2)c(=O)oc3=C4,CHEMBL137138_active,HIVPR,Active
+CCc3cc(NCc2nc1c(Cl)ccc(Cl)c1o2)c(O)nc3C,CHEMBL268871_active,HIVPR,Active
+Oc2oc1CCCCCCc1c(=O)c2C(C3CC3)c5cccc(S(=O)(=O)Nc4ccccc4)c5,CHEMBL16421_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]5(Cc2ccccc2)CCN([C@@H]3[C@H](O)Cc4ccccc34)C5=O,CHEMBL356174_active,HIVPR,Active
+O[C@@H]4[C@@H](O)[C@@H](Cc1ccccc1)N(CC2CCCCC2)C(=O)N(CC3CCCCC3)[C@@H]4Cc5ccccc5,CHEMBL32828_active,HIVPR,Active
+COc4ccc(S(=O)(=O)N(CC1CCCC1)C[C@@H](O)CN(CCc2ccccc2)C(=O)OCc3cncs3)cc4,CHEMBL120843_active,HIVPR,Active
+CCC(Cc1ccccc1)c3cc(O)c(C(CC)c2ccccc2)c(=O)o3,CHEMBL22164_active,HIVPR,Active
+CCC(Cc1ccccc1)c4ccc3c(O)c(C(CC)c2ccccc2)c(=O)oc3c4,CHEMBL136147_active,HIVPR,Active
+CC(C)C[C@@H]2[C@H](O)[C@@H](O)[C@@H](CC(C)C)N(Cc1ccc(CO)cc1)C(=O)N2Cc3ccc(CO)cc3,CHEMBL69743_active,HIVPR,Active
+CC(C)c1ccccc1Sc4c(O)cc(c3cccc(c2ccccc2)c3)oc4=O,CHEMBL12421_active,HIVPR,Active
+CCCC3(CCC)CC(=O)C(C(C1CCCC1)c2ccccc2)=C(O)O3,CHEMBL143550_active,HIVPR,Active
+COc4ccc(S(=O)(=O)N(CC1CCCC1)C[C@@H](O)CN(CCc2ccccc2)C(=O)O[C@H]3CCOC3)cc4,CHEMBL122936_active,HIVPR,Active
+COC(=O)N[C@H](CCc1ccccc1)C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2,CHEMBL377222_active,HIVPR,Active
+CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)S(=O)(=O)NC(C)(C)C,CHEMBL96348_active,HIVPR,Active
+CC(C)CN([C@@H](CCCCNC(=O)OCC2c1ccccc1c3ccccc23)C(O)=O)S(=O)(=O)c4cccs4,CHEMBL180913_active,HIVPR,Active
+Oc2oc1CCCCCCc1c(=O)c2C(C3CC3)c5cccc(NC(=O)c4ccccc4)c5,CHEMBL140074_active,HIVPR,Active
+CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc5cccc(C(C2CC2)c4c(O)c3CCCCCCc3oc4=O)c5,CHEMBL336038_active,HIVPR,Active
+CCC(Cc1ccccc1)c5cc(O)c(C(C2CC2)c4cccc(NC(=O)Cc3cccnc3)c4)c(=O)o5,CHEMBL78518_active,HIVPR,Active
+O[C@H]4[C@@H](Cc1ccccc1)NC(=O)N(Cc3ccc2[nH]ncc2c3)[C@@H]4CCc5ccccc5,CHEMBL37618_active,HIVPR,Active
+CCC(Cc1ccccc1)c5cc(O)c(C(C2CC2)c4cccc(NC(=O)Cc3ccncc3)c4)c(=O)o5,CHEMBL119970_active,HIVPR,Active
+CCC(C)[C@@H]2NC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc3ccc(OCCCNC2=O)cc3,CHEMBL430577_active,HIVPR,Active
+CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSc3ccccc3)NS(C)(=O)=O,CHEMBL10777_active,HIVPR,Active
+CC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)Cc3ccccc3C(=O)NC(C)(C)C,CHEMBL276704_active,HIVPR,Active
+COc2cc(Oc1ccccc1)ccc2C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45,CHEMBL292161_active,HIVPR,Active
+COC(=O)c2c(Br)c(OC)c1OCOc1c2c4c3OCOc3c(OC)c(Br)c4C(=O)OC,CHEMBL103217_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]2C[C@@H]1CCCC[C@@H]1CN2C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4COCC=C4,CHEMBL99600_active,HIVPR,Active
+CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)N4CCc3ccccc3C4,CHEMBL312809_active,HIVPR,Active
+O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)CN6[C@@H](Cc4ccccc4)CC5(CCCCC5)C6=O,CHEMBL273393_active,HIVPR,Active
+Oc2oc(c1ccccc1)cc(=O)c2SCc3ccccc3C(=O)OC4CCCC4,CHEMBL14592_active,HIVPR,Active
+CC(C)[C@@H]2NC(=O)CCCCCOc3ccc(C[C@H]([C@H](O)CN1CCCC[C@H]1C(=O)NC(C)(C)C)NC2=O)cc3,CHEMBL309675_active,HIVPR,Active
+CCCC4(CCc1ccccc1)CC(=O)C(C(\C=C\c2ccccc2)c3ccccc3)=C(O)O4,CHEMBL143630_active,HIVPR,Active
+CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)OCc3ccccc3)NC(N)=O,CHEMBL268605_active,HIVPR,Active
+CC(C)(C)OC(=O)[C@@H]1CCCN1C[C@H](O)[C@@H](Cc2ccccc2)NC(=O)C(CC(N)=O)NC(=O)OCc3ccccc3,CHEMBL282054_active,HIVPR,Active
+CCN(C(=O)c1ccccc1CC(O)CCc2ccccc2C(=O)N(CCO)C3(CC)CCCC3)C(C)(C)c4ccccc4,CHEMBL274351_active,HIVPR,Active
+OC4=C(SCCc1ccccc1)C(=O)CC(CCc2ccccc2)(c3ccccc3)O4,CHEMBL340811_active,HIVPR,Active
+CC(C)CN([C@H](CO)CCCCNC(=O)CN(CCc1ccccc1)c2ccccc2)S(=O)(=O)c3ccc(C)cc3,CHEMBL336063_active,HIVPR,Active
+C[C@@H]1OCC[C@@H]1OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN4C[C@H]3CCCC[C@H]3C[C@H]4C(=O)NC(C)(C)C,CHEMBL18031_active,HIVPR,Active
+CC1C/C=C\CCCCCCCCCOC(=O)N1CC(O)C(Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34,CHEMBL61164_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]2C[C@@H]1CCCC[C@@H]1CN2C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)C4=CCCS(=O)(=O)C4,CHEMBL354884_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H]2Cc3ccc(OCCCC(=O)NC(CC(N)=O)C(=O)N2)cc3,CHEMBL313110_active,HIVPR,Active
+Oc2oc1CCCCCCCc1c(=O)c2C(C3CC3)C4CC4,CHEMBL344442_active,HIVPR,Active
+CC(C)CC(SC1CCCC1)c3c(O)cc(c2ccccc2)oc3=O,CHEMBL170320_active,HIVPR,Active
+CCC(c1ccccc1)c3c(O)c2CCCCCCCc2oc3=O,CHEMBL132747_active,HIVPR,Active
+CCCC4(CCc1ccccc1)CC(=O)C(C(C2CCCC2)c3ccccc3)=C(O)O4,CHEMBL143663_active,HIVPR,Active
+OC4=C(SCc1ccccc1)C(=O)CC(CCc2ccccc2)(c3ccccc3)O4,CHEMBL421622_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc4cc3ccccc3[nH]4)C(N)=O,CHEMBL262764_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]2C[C@@H]1CCC[C@@H]1CN2C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CCOC4,CHEMBL405657_active,HIVPR,Active
+O=S(Cc2[nH]c1ccccc1c2Sc3ccccc3)c4ccccc4,CHEMBL280551_active,HIVPR,Active
+CCS(=O)(=O)Nc4cccc(C(C1CC1)c3c(O)c2CCCCCc2oc3=O)c4,CHEMBL273577_active,HIVPR,Active
+Cc3ccc(CC(O)CCc1ccccc1C(=O)N(CCO)C(C)(C)C)c(C(=O)N(CCO)C(C)(C)c2ccccc2)c3,CHEMBL328436_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC3CCCCC3)C(N)=O,CHEMBL95467_active,HIVPR,Active
+CC(C)(C)N(CCO)C(=O)c1ccccc1CCC(O)Cc2ccccc2C(=O)N(CCO)[C@]34CCCC[C@H]3CCC4,CHEMBL607266_active,HIVPR,Active
+CCCC4(CCc1ccccc1)CC(=O)C(C(C2CC2)c3ccccc3)=C(O)O4,CHEMBL142282_active,HIVPR,Active
+COc4ccc(S(=O)(=O)N(CC1CCCC1)C[C@@H](O)CN(CCc2ccccc2)C(=O)OCC3COCO3)cc4,CHEMBL332564_active,HIVPR,Active
+COc4ccc(CN[C@H]([C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC2[C@H](O)Cc3ccccc23)cc4,CHEMBL305304_active,HIVPR,Active
+CC(C)[C@@H]2NC(=O)[C@@H]([C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NCc3cccc(OCCOCCNC2=O)c3,CHEMBL322597_active,HIVPR,Active
+CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)N3CCOCC3,CHEMBL83002_active,HIVPR,Active
+Clc1ccc4c(c1)nc(OCCNC(=S)Nc2ccc(Br)cn2)c3cccn34,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)NCc2ccccn2,CHEMBL23309_active,HIVPR,Active
+CC(C)C3(CCc1c[nH]cn1)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)=C(O)O3,CHEMBL305845_active,HIVPR,Active
+CC(C)c1ccccc1SC4=C(O)OC(CCCCC(=O)NCCc2ccccc2)(c3ccccc3)CC4=O,CHEMBL159658_active,HIVPR,Active
+CCC(c1ccccc1)c3c(O)c2CCCCCCc2oc3=O,CHEMBL275899_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]2C[C@@H]1CCCC[C@@H]1CN2C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H]4CCCSC4,CHEMBL170195_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)NC3[C@H](O)Cc4ccccc34,CHEMBL327025_active,HIVPR,Active
+OC(CN1CCCCCCCCCCCOC1=O)C(Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34,CHEMBL300794_active,HIVPR,Active
+CC(C)c1ccccc1SC4=C(O)OC(CCCC(=O)NCc2ccccc2)(c3ccccc3)CC4=O,CHEMBL159602_active,HIVPR,Active
+CC(C)C(=O)c3c[nH]c([C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc2ccccc2)n3,CHEMBL108016_active,HIVPR,Active
+Oc2oc(c1ccccc1)cc(=O)c2C(CC3CC3)SCc4ccccc4,CHEMBL170804_active,HIVPR,Active
+CC(C)(C)OC(=O)NCCC(=O)Nc4cccc(C(C1CC1)c3c(O)oc2ccccc2c3=O)c4,CHEMBL121000_active,HIVPR,Active
+CC(C)C[C@@H]2[C@H](O)[C@@H](O)[C@@H](CC(C)C)N(CC1CC1)C(=O)N2CC3CC3,CHEMBL433293_active,HIVPR,Active
+OC(CN1CCCCCCCCC/C=C/CCOC1=O)C(Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34,CHEMBL59732_active,HIVPR,Active
+OC4=C(SCc1ccccc1)C(=O)CC(CC2CCCC2)(c3ccccc3)O4,CHEMBL123428_active,HIVPR,Active
+CC(C)CN([C@@H](CCCCNC(=O)CC2c1ccccc1c3ccccc23)C(O)=O)S(=O)(=O)c4ccc(C)cc4,CHEMBL369790_active,HIVPR,Active
+O[C@@H]4[C@@H](O)[C@@H](Cc1ccccc1)N(Cc2ccncc2)C(=O)N(Cc3ccncc3)[C@@H]4Cc5ccccc5,CHEMBL315177_active,HIVPR,Active
+CC(C)c1ccccc1SC4=C(O)OC(CCCCC(=O)Nc2ccccc2)(c3ccccc3)CC4=O,CHEMBL423628_active,HIVPR,Active
+CCCC3(c1ccccc1)CC(=O)C(C(CC)c2ccccc2)=C(O)O3,CHEMBL140468_active,HIVPR,Active
+CC(C)CCC3(c1ccccc1)CC(=O)C(SCc2ccccc2)=C(O)O3,CHEMBL124841_active,HIVPR,Active
+CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)CCc3ccccc3,CHEMBL415082_active,HIVPR,Active
+CC(C)[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc3ccc(OCCCNC2=O)cc3,CHEMBL71143_active,HIVPR,Active
+O=C3CCN(C(=O)[C@H](Cc1ccccc1)NC(=O)c2cccnc2)C3Sc4ccccc4,CHEMBL294635_active,HIVPR,Active
+OC3(c1ccc(Cl)cc1)CCN(CCCC(=O)c2ccc(F)cc2)CC3,CHEMBL54_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC3(CO)CCC3,CHEMBL435594_active,HIVPR,Active
+Cc3ccnc4n(C1CC1)c2ncccc2c(=O)[nH]c34,CHEMBL57_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]2CN(Cc1ccccc1)CCN2C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CCOC4,CHEMBL74629_active,HIVPR,Active
+COc4ccc(S(=O)(=O)N(CC1CCCC1)C[C@@H](O)CN(CCc2ccccc2)C(=O)OC3CCSC3)cc4,CHEMBL124161_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]2C[C@@H]1CCCC[C@@H]1CN2C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC4CS(=O)(=O)C4,CHEMBL17571_active,HIVPR,Active
+CC(C)CN([C@@H](CCCCNC(=O)OC2c1ccccc1c3ccccc23)C(O)=O)S(=O)(=O)c4ccc(C)cc4,CHEMBL180987_active,HIVPR,Active
+CCC(c3cccc(NC(=O)CCNC1C=Cc2ccccc12)c3)c5c(O)oc4ccccc4c5=O,CHEMBL310551_active,HIVPR,Active
+CCC(c3cccc(NC(=O)CCn1ccc2ccccc12)c3)c5c(O)oc4ccccc4c5=O,CHEMBL420883_active,HIVPR,Active
+CCCC(CC)(CC)N(CCO)C(=O)c1ccccc1CC(O)CCc2ccccc2C(=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@]5(Cc2ccccc2)CCN([C@@H]3CSCc4ccccc34)C5=O,CHEMBL356749_active,HIVPR,Active
+CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc3ccc2ccccc2c3)NC(=O)c4cccc5ncccc45,CHEMBL354231_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C(O)CN[C@@H](Cc2ccccc2)C(=O)NCC(N)=O,CHEMBL107849_active,HIVPR,Active
+Oc3oc2C(CC1CCCCO1)CCCCCCc2c(=O)c3C(C4CC4)c5ccccc5,CHEMBL341707_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]3CCCC[C@H]3O,CHEMBL108471_active,HIVPR,Active
+CC(C)c1ccccc1SC4=C(O)OC(CCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)(c3ccccc3)CC4=O,CHEMBL274027_active,HIVPR,Active
+COc3ccc(S(=O)(=O)N(CC1CCCC1)C[C@@H](O)CN(CCc2ccccc2)C(=O)OC(C)(C)C)cc3,CHEMBL331429_active,HIVPR,Active
+O[C@H](CN(Cc1ccccc1)S(=O)(=O)c2ccccc2)[C@H](Cc3ccccc3)NC(=O)OCc4ccccc4,CHEMBL154197_active,HIVPR,Active
+OC(CN1C/C=C\CCCCCCCCOC1=O)C(Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34,CHEMBL302689_active,HIVPR,Active
+O[C@H](CN1CC=CCC13C(=O)Nc2ccccc23)[C@H](Cc4ccccc4)NC(=O)O[C@H]5CO[C@H]6OCC[C@@H]56,CHEMBL378588_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]2C[C@@H]1CCCC[C@@H]1CN2C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc4ccccc4,CHEMBL317103_active,HIVPR,Active
+OC5=C(Sc1ccccc1C2CCCCC2)C(=O)CC(c3ccccc3)(c4ccccc4)O5,CHEMBL338912_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)NC4Cc3ccccc3C4,CHEMBL439725_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc3ccc2ncccc2c3)NC(=O)OC(C)(C)C,CHEMBL294261_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]2CN(C(=O)c1ccncc1)CCN2C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CCOC4,CHEMBL308837_active,HIVPR,Active
+CC(C)(C)[C@@H](CC(=O)NC1CCCCC1)C(=O)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3,CHEMBL422408_active,HIVPR,Active
+OC4=C(SCc1ccccc1)C(=O)CC(CC2CCCCC2)(c3ccccc3)O4,CHEMBL126157_active,HIVPR,Active
+O[C@@H]4[C@@H](O)[C@@H](Cc1ccccc1)N(Cc2ccccn2)C(=O)N(Cc3ccccn3)[C@@H]4Cc5ccccc5,CHEMBL315439_active,HIVPR,Active
+CC(C)c1ccccc1SC4=C(O)OC(CCCC(=O)NCCc2ccccc2)(c3ccccc3)CC4=O,CHEMBL163390_active,HIVPR,Active
+Oc2oc(c1ccccc1)cc(=O)c2C(CC3CC3)SC4CCCCC4,CHEMBL174342_active,HIVPR,Active
+CCC[C@]3(O)CCO[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)C3,CHEMBL262566_active,HIVPR,Active
+OC4=C(SCCc1ccccc1)C(=O)CC(c2ccccc2)(c3ccccc3)O4,CHEMBL124731_active,HIVPR,Active
+Nc4cccc(CN3[C@H](CCc1ccccc1)[C@@H](O)[C@@H](Cc2ccccc2)NC3=O)c4,CHEMBL288513_active,HIVPR,Active
+CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc3ccc2ccccc2c3)NC(=O)c4cccc5[nH]ccc45,CHEMBL352143_active,HIVPR,Active
+CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc3ccc2ccccc2c3)NC(=O)c5cccc4NCCc45,CHEMBL349662_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]2C[C@@H]1CCCC[C@@H]1CN2C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)C4=CCCSC4,CHEMBL354379_active,HIVPR,Active
+CC(C)CN([C@@H](CCCCNC(=O)C(c1ccccc1)c2ccccc2)C(O)=O)S(=O)(=O)c3ccc(C)cc3,CHEMBL337895_active,HIVPR,Active
+OC4=C(SCc1ccccc1)C(=O)CC(COc2ccccc2)(c3ccccc3)O4,CHEMBL124672_active,HIVPR,Active
+COc4ccc(S(=O)(=O)N(CC1CCCC1)C[C@@H](O)CN(CCc2ccccc2)C(=O)Oc3ccccc3)cc4,CHEMBL123186_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]2CN(CCCc1ccccc1)CCN2C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CCOC4,CHEMBL72784_active,HIVPR,Active
+CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc3ccc2ccccc2c3)NC(=O)c5cccc4CNCCc45,CHEMBL164093_active,HIVPR,Active
+CC(C)c1ccccc1SC4=C(O)OC(CCCC(=O)N2CCOCC2)(c3ccccc3)CC4=O,CHEMBL163633_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]2C[C@@H]1CCCC[C@@H]1CN2C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H]4CCS(=O)(=O)C4,CHEMBL354805_active,HIVPR,Active
+Cc1ccsc1SC4=C(O)OC(CCc2ccccc2)(c3ccccc3)CC4=O,CHEMBL62390_active,HIVPR,Active
+CC(C)c1ccccc1SC4=C(O)OC(CCCCC(=O)N2CCOCC2)(c3ccccc3)CC4=O,CHEMBL162317_active,HIVPR,Active
+COc4ccc(S(=O)(=O)N(CC1CCCC1)C[C@@H](O)CN(CCc2ccccc2)C(=O)OCc3ccncc3)cc4,CHEMBL333037_active,HIVPR,Active
+CC(C)CN([C@@H](CCCCNC(=O)NCCc1ccccc1)C(O)=O)S(=O)(=O)c2ccc(C)cc2,CHEMBL182808_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C3(O)COCC3(C)C,CHEMBL46067_active,HIVPR,Active
+Oc2oc(c1ccccc1)cc(=O)c2C(SC3CCCC3)C4CCCC4,CHEMBL353679_active,HIVPR,Active
+CC(C)c1ccccc1SC4=C(O)OC(CCCCC(=O)N2CCNCC2)(c3ccccc3)CC4=O,CHEMBL423618_active,HIVPR,Active
+OCc5ccc(CN4C(Cc1ccccc1)P(O)(=O)C(Cc2ccccc2)N(Cc3ccc(CO)cc3)C4=O)cc5,CHEMBL432178_active,HIVPR,Active
+CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)CN1CCCCC1C(=O)NC(C)(C)C)Cc2ccccc2)C(=O)NCc3ccccn3,CHEMBL42366_active,HIVPR,Active
+CC(C)CN(C[C@@H](O)[C@H]1Cc2ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2)CC(=O)NC(C)(C)C,CHEMBL314407_active,HIVPR,Active
+CCCCC(CO)NC(=O)[C@@H]3N[C@@H]([C@H](NC(=O)Cc1ccccc1)C(=O)NCc2ccccc2)SC3(C)C,CHEMBL319188_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]2CN(C(=O)c1ccccn1)CCN2C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CCOC4,CHEMBL76460_active,HIVPR,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@](C)(O)c3ccccc3,CHEMBL445886_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]2C[C@H](OCc1ccncc1)CCN2C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]4CCOC4,CHEMBL13205_active,HIVPR,Active
+Oc3oc2C(Cc1ccccc1)CCCCCCc2c(=O)c3C(C4CC4)C5CC5,CHEMBL139434_active,HIVPR,Active
+CC(C)CC(SCc1ccccc1)c3c(O)cc(c2ccccc2)oc3=O,CHEMBL171551_active,HIVPR,Active
+OC4=C(SCc1ccccc1)C(=O)CC(c2ccccc2)(c3ccccc3)O4,CHEMBL125948_active,HIVPR,Active
+CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc3ccc2ccccc2c3)NC(=O)c4ccnc5ccccc45,CHEMBL162866_active,HIVPR,Active
+CCC(c1ccccc1)c4c(O)c3CCCCCCC(Cc2ccccc2)c3oc4=O,CHEMBL343811_active,HIVPR,Active
+O[C@H]6[C@@H](Cc1ccccc1)N(Cc3ccc2ccccc2c3)C(=O)N(Cc5ccc4ccccc4c5)[C@@H]6\C=C\c7ccccc7,CHEMBL431910_active,HIVPR,Active
+CC(C)c1ccccc1SC4=C(O)OC(CCCC(=O)N2CCSCC2)(c3ccccc3)CC4=O,CHEMBL163435_active,HIVPR,Active
+CC(C)(C)NC(=O)[C@@H]2CN(Cc1ccncc1)CCN2C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CCOC4,CHEMBL308574_active,HIVPR,Active

Actives/actives_table_HIVRT.csv

@@ -0,0 +1,339 @@
+SMILES,Molecule Name,Target Name,Type
+Nc3nc(N)c2ncn([C@H]1C[C@@H](O)[C@](CO)(C#C)O1)c2n3,CHEMBL138639_active,HIVRT,Active
+Cc3nc(CCCCCCC(=O)c1ccccc1)n4nc(n2ccnc2)ccc34,CHEMBL338099_active,HIVRT,Active
+CCOCn2c(Cc1cc(C)cc(C)c1)c(C(C)C)c(=O)[nH]c2=O,CHEMBL319139_active,HIVRT,Active
+FC(F)(F)[C@@]3(C#CC1CC1)OC(=O)Nc2ccc(Cl)cc23,CHEMBL223228_active,HIVRT,Active
+Fc1cccc(F)c1CC/N=C(\S)Nc2ccc(Br)cn2,CHEMBL88677_active,HIVRT,Active
+CCn4c1ncccc1c(=O)n(C)c5ccc(c2c[nH]c3cnccc23)nc45,CHEMBL81441_active,HIVRT,Active
+CCn3c2nc(c1ccc(O)cc1)ccc2n(C)c(=O)c4cccnc34,CHEMBL144035_active,HIVRT,Active
+CCc3cc(NCc2nc1c(Cl)ccc(Cl)c1o2)c(O)nc3C,CHEMBL268871_active,HIVRT,Active
+Clc3ccc(NC(=S)NCCn2c(=O)c1ccccc1c2=O)nc3,CHEMBL135380_active,HIVRT,Active
+COc2ccc(OC)c(CCNC(=S)Nc1ccc(Cl)cn1)c2F,CHEMBL253186_active,HIVRT,Active
+Cc3ccnc4n(C1CC1)c2ncccc2c(=O)[nH]c34,CHEMBL57_active,HIVRT,Active
+CCn3c2ncc(CCOc1ccc(C(O)=O)cc1C)cc2c(=O)n(C)c4ccc(C)nc34,CHEMBL189423_active,HIVRT,Active
+Nc2ccn([C@H]1C[C@@H](O)[C@](CO)(C#C)O1)c(=O)n2,CHEMBL141923_active,HIVRT,Active
+Cc2cn([C@H]1C[C@H](N=N#N)[C@@H](CO)O1)c(=O)[nH]c2=O,CHEMBL129_active,HIVRT,Active
+CCn3c2ncc(CSc1ccncc1)cc2c(=O)[nH]c4c(C)cc(Cl)nc34,CHEMBL162118_active,HIVRT,Active
+CC(C)c2c(Sc1cc(C)cc(C)c1)n(COCCO)c(=O)[nH]c2=O,CHEMBL276108_active,HIVRT,Active
+CC(C)c3c(Sc1ccccc1)n(COCc2ccccc2)c(=O)[nH]c3=O,CHEMBL39015_active,HIVRT,Active
+Fc1cccc(F)c1CCNC(=O)Nc2ccc(Cl)cn2,CHEMBL36930_active,HIVRT,Active
+COc1ccccc1C(=O)CC/N=C(\S)Nc2ccc(Br)cn2,CHEMBL328258_active,HIVRT,Active
+CCc3c(Sc1ccccc1)n(COCCOCc2ccccc2)c(=O)[nH]c3=O,CHEMBL85110_active,HIVRT,Active
+Cc2cc(Br)cc(S(=O)(=O)c1cccc(N)c1C#N)c2,CHEMBL56135_active,HIVRT,Active
+Brc3ccc(NC(=S)NCCn2nc1ccccc1n2)nc3,CHEMBL133195_active,HIVRT,Active
+NS(=O)(=O)c3ccc(NC(=O)CSc1nnnn1c2cc(Cl)ccc2Cl)c(Cl)c3,CHEMBL206522_active,HIVRT,Active
+CO[C@H]2N(C1CC(N=N#N)C(CO)O1)C(=O)NC(=O)[C@]2(C)I,CHEMBL136976_active,HIVRT,Active
+Fc1ccoc1CC/N=C(\S)Nc2ccc(Cl)cn2,CHEMBL134630_active,HIVRT,Active
+CCOCn2c(Sc1cc(C)cc(C)c1)c(CC)c(=O)[nH]c2=S,CHEMBL337338_active,HIVRT,Active
+C[C@H]1Cn2c(S)nc3ccc(Cl)c(CN1CC=C)c23,CHEMBL172454_active,HIVRT,Active
+NC2NC(=O)N(C1O[C@@](CO)(C#C)[C@@H](O)[C@@H]1O)C=C2,CHEMBL607878_active,HIVRT,Active
+Clc4ccc(N(C(=S)OCCn2c(=O)c1ccccc1c2=O)C(=O)c3ccnc(Cl)c3)cc4,CHEMBL166126_active,HIVRT,Active
+CC(c2nc(SC1CCCC1)[nH]c(=O)c2C)c3c(F)cccc3F,CHEMBL236161_active,HIVRT,Active
+CCc2csc(NC(=S)NCCc1c(F)cccc1F)n2,CHEMBL400547_active,HIVRT,Active
+CC1Cn2c(=S)[nH]c3ccc(Cl)c(CN1CC=C(C)C)c23,CHEMBL306904_active,HIVRT,Active
+CCOc2ccc(F)c(CC/N=C(\S)N[n+]1ccc(Cl)cn1)c2Cl,CHEMBL135259_active,HIVRT,Active
+O=C(CSc1nnnn1c2cccc3ccccc23)Nc4ccccc4N(=O)=O,CHEMBL207900_active,HIVRT,Active
+CCOc3ccc(Cl)c(C1CC1NC(=O)Nc2cc(Cl)cnn2)c3F,CHEMBL131972_active,HIVRT,Active
+CC(C)c3c(Cc1ccccc1)n(COCc2ccccc2)c(=O)[nH]c3=O,CHEMBL436546_active,HIVRT,Active
+CCn3c2ncc(CSc1nc(C)cc(C)n1)cc2c(=O)[nH]c4c(C)cc(Cl)nc34,CHEMBL351728_active,HIVRT,Active
+CC(C)c3c(Sc1ccccc1)n(COCc2ccccc2)c(=S)[nH]c3=O,CHEMBL133035_active,HIVRT,Active
+Clc4ccc(N(C(=S)OCCn2c(=O)c1ccccc1c2=O)C(=O)c3ccco3)cc4,CHEMBL355113_active,HIVRT,Active
+Clc4ccc(N(C(=S)OCCn2c(=O)c1ccccc1c2=O)C(=O)c3cccs3)cc4,CHEMBL350396_active,HIVRT,Active
+Brc3ccc(NC(=S)N[C@@H]1C[C@@H]1c2ccccc2)nc3,CHEMBL88729_active,HIVRT,Active
+CCn4c3ncc(CSc2nc1ccccc1o2)cc3c(=O)[nH]c5c(C)cc(Cl)nc45,CHEMBL422371_active,HIVRT,Active
+CC(C)Nc1cccnc1N4CCN(C(=O)c3cc2cc(NS(C)(=O)=O)ccc2[nH]3)CC4,CHEMBL593_active,HIVRT,Active
+CCc2cc(NCc1cc(C)c(C)cc1OC)c(O)nc2C,CHEMBL83412_active,HIVRT,Active
+Cc4cnc(c2[nH]c1ccc(Cl)cc1c2S(=O)(=O)c3ccccc3)[nH]4,CHEMBL253018_active,HIVRT,Active
+CC(C)=CCOc2cc(NC(=S)c1ccoc1C)ccc2Cl,CHEMBL54893_active,HIVRT,Active
+CCc2cc(NCc1cc(C)c(C)nc1OC)c(O)nc2C,CHEMBL84621_active,HIVRT,Active
+Fc1cccc4c1n(CC/N=C(\S)Nc2ccc(Br)cn2)c(=O)c3cccn34,CHEMBL105916_active,HIVRT,Active
+Brc4ccc(NC(=S)NCCn2c(=O)c1cccn1c3ncccc23)nc4,CHEMBL107535_active,HIVRT,Active
+Clc4ccc3NC(=O)NC(C#Cc1ccco1)(C2CC2)c3c4,CHEMBL78882_active,HIVRT,Active
+CCc3cc(CCc2nc1c(Cl)ccc(Cl)c1o2)c(O)nc3C,CHEMBL99235_active,HIVRT,Active
+CCn2c1ncccc1ccc3cccnc23,CHEMBL308907_active,HIVRT,Active
+C1CC1n3c2ncccc2ccc4cccnc34,CHEMBL69855_active,HIVRT,Active
+Clc1ccccc1C(=O)CCNC(=S)Nc2ccc(Br)cn2,CHEMBL88397_active,HIVRT,Active
+CCn3c2ncc(CCc1ccnc(N)c1)cc2c(=O)n(C)c4ccc(Cl)nc34,CHEMBL102113_active,HIVRT,Active
+CCn3c2ncc(CCc1cccc(N)c1)cc2c(=O)n(C)c4ccc(Cl)nc34,CHEMBL100056_active,HIVRT,Active
+CCn3c1nc(Cl)ccc1n(C)c(=O)c4cc(COc2ccccc2)cnc34,CHEMBL319277_active,HIVRT,Active
+CCn3c1ncccc1n(C)c(=O)c4cc(COc2ccncc2)cnc34,CHEMBL102166_active,HIVRT,Active
+CCC4(c1cccc(OC)c1)Oc2ccccc2n3cccc3C4=O,CHEMBL140665_active,HIVRT,Active
+CCn3c1nc(Cl)ccc1n(C)c(=O)c4cc(CSc2ccccc2)cnc34,CHEMBL103386_active,HIVRT,Active
+CCn2c1ncccc1c(=O)[nH]c3c(C)cc(N(C)CCO)nc23,CHEMBL144744_active,HIVRT,Active
+CC2CN(C1CC(N=N#N)[C@@H](CO)C1)C(=O)NC2=O,CHEMBL381888_active,HIVRT,Active
+Clc4ccc3NC(=O)NC(C#Cc1ccccc1C#N)(C2CC2)c3c4,CHEMBL81227_active,HIVRT,Active
+Clc4ccc3NC(=O)NC(C#Cc1nccs1)(C2CC2)c3c4,CHEMBL79526_active,HIVRT,Active
+CCc3cc(SCc2nc1c(Cl)ccc(Cl)c1o2)c(O)nc3C,CHEMBL171919_active,HIVRT,Active
+Oc1ncccc1C(OCc2ccccc2)(C#Cc3ccccc3)C(F)(F)F,CHEMBL106783_active,HIVRT,Active
+Oc1ncccc1C(OCc2ccccc2)(C#CC3CC3)C(F)(F)F,CHEMBL320282_active,HIVRT,Active
+CCn4c1ncccc1c(=O)n(C)c5ccc(c2c[nH]c3ccccc23)nc45,CHEMBL79338_active,HIVRT,Active
+Cc5cc(SCc4cnc3n(C1CC1)c2nc(Cl)cc(C)c2[nH]c(=O)c3c4)cc(C)n5,CHEMBL350538_active,HIVRT,Active
+Clc4ccc3NC(=O)N[C@](C#Cc1ccccn1)(C2CC2)c3c4,CHEMBL309896_active,HIVRT,Active
+CCn4c1ncccc1n(C)c(=O)c5cc(CCOc3ccc2cc(C(O)=O)ccc2c3)cnc45,CHEMBL192231_active,HIVRT,Active
+Brc2ccc(NC(=S)NCCc1ccccn1)nc2,CHEMBL39999_active,HIVRT,Active
+CCc1c(C)nc(O)c(N)c1Sc2cc(C)cc(C)c2,CHEMBL336237_active,HIVRT,Active
+Brc4ccc(NC(=S)NCCn2c(=O)n1nccc1c3ccccc23)nc4,CHEMBL107342_active,HIVRT,Active
+Nc2ncnc3n(C1COC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C1)cnc23,CHEMBL72472_active,HIVRT,Active
+Cc4cc(C)cc([C@]13SCCN1C(=O)c2ccccc23)c4,CHEMBL315289_active,HIVRT,Active
+COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CCC(C)C)NC(=O)[C@@H](NC(=O)OC)C(C)C,CHEMBL326347_active,HIVRT,Active
+CCOC(=O)NCCC=C(c1cc(C)c(OC)c(C(=O)OC)c1)c2cc(C)c(OC)c(C(=O)OC)c2,CHEMBL133772_active,HIVRT,Active
+Nc3cc(Cl)nc(SCc2cc1OCOc1cc2Cl)n3,CHEMBL339067_active,HIVRT,Active
+Oc1ncccc1C(OCc2ccccc2)(/C=C/C3CC3)C(F)(F)F,CHEMBL320379_active,HIVRT,Active
+CCc1c(C)nc(O)c(N)c1Cc2cc(C)cc(C)c2,CHEMBL57733_active,HIVRT,Active
+Oc2ncc1c(F)c(F)ccc1n2,CHEMBL57995_active,HIVRT,Active
+CCn3c2nc(c1ccccn1)ccc2n(C)c(=O)c4cccnc34,CHEMBL342771_active,HIVRT,Active
+CC(C)Sc2nc(O)c(C)c(C(C)c1c(F)cccc1F)n2,CHEMBL85947_active,HIVRT,Active
+CCn2c(=O)c1cccnc1oc3cc(C)cc(C#N)c23,CHEMBL55445_active,HIVRT,Active
+CCn3c2nc(c1ccc(N)nc1)ccc2n(C)c(=O)c4cccnc34,CHEMBL142659_active,HIVRT,Active
+CCc1c(C)[nH]c(=O)c(N(C)C)c1Cc2cc(C)cc(C)c2,CHEMBL338047_active,HIVRT,Active
+NC(=O)c2cn(C1OC(CO)C(O)C1F)c3ncnc(N)c23,CHEMBL336502_active,HIVRT,Active
+CCCC/C=C/C\C=C\CCCCCCCC(=O)OCC2OC(n1cc(C)c(=O)[nH]c1=O)C=C2,CHEMBL440551_active,HIVRT,Active
+CCn4c1nc(F)ccc1n(C)c(=O)c5cc(CCc3ccc2ccccc2c3)cnc45,CHEMBL101845_active,HIVRT,Active
+CCn3c1ncccc1c(=O)n(C)c4ccc(N2CCCC2)nc34,CHEMBL144326_active,HIVRT,Active
+CCn3c1ncccc1c(=O)n(C)c4ccc(c2cn[nH]c2)nc34,CHEMBL145237_active,HIVRT,Active
+Clc1ccc4c(c1)n(CCNC(=S)Nc2ccc(Br)cn2)c(=O)c3cccn34,CHEMBL110091_active,HIVRT,Active
+Cc3cc(C)c2n(C)c(=O)c1cc(N)ccc1oc2c3,CHEMBL433489_active,HIVRT,Active
+Cc3nc(CCCCCCC(=O)c1ccccc1)n4nc(n2cccc2)ccc34,CHEMBL125446_active,HIVRT,Active
+Cn2nc(N)c3cn([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c4ncnc2c34,CHEMBL331237_active,HIVRT,Active
+O\C(=C/C(=O)c1nc[nH]n1)c3ccc(Cc2ccc(F)cc2)o3,CHEMBL368084_active,HIVRT,Active
+COC(=O)CCC/C=C(/c1cc(C)c(OC)c(C(=O)OC)c1)c3cc(C)c2oc(=O)n(C)c2c3,CHEMBL212448_active,HIVRT,Active
+Brc3ccc(NC(=S)NCCC2=NC1C=CC=CC1N2)nc3,CHEMBL135509_active,HIVRT,Active
+CCC4(c1cccc(C)c1)Oc2cccnc2n3cccc3C4=O,CHEMBL336441_active,HIVRT,Active
+COC[C@H]3O[C@@H](n1cnc2c(=O)n(CC#C)cnc12)C(O)[C@H]3OP(C)(O)=O,CHEMBL1160246_active,HIVRT,Active
+FC(F)(F)[C@@]3(/C=C/C1CC1)NC(=O)Nc2ccc(Cl)cc23,CHEMBL29274_active,HIVRT,Active
+Oc1ncccc1C(Oc3cccc(Oc2ccccc2)c3)(C#CC4CC4)C(F)(F)F,CHEMBL106694_active,HIVRT,Active
+Clc4ccc(N(C(=S)OCCn2c(=O)c1ccccc1c2=O)C(=O)c3ccc(Cl)cc3)cc4,CHEMBL352047_active,HIVRT,Active
+NC(=O)c2[nH]c1ccc(Cl)cc1c2S(=O)(=O)c3ccccc3,CHEMBL283950_active,HIVRT,Active
+NC3=NCc1c(ncn1[C@H]2CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C3=O,CHEMBL195111_active,HIVRT,Active
+Oc1ncccc1C(OCc2cccnc2)(C#CC3CC3)C(F)(F)F,CHEMBL106997_active,HIVRT,Active
+Oc1ncccc1C(OCc2ccccn2)(C#CC3CC3)C(F)(F)F,CHEMBL104349_active,HIVRT,Active
+CCn3c2ncc(CSc1cncnc1)cc2c(=O)[nH]c4c(C)cc(Cl)nc34,CHEMBL162629_active,HIVRT,Active
+CCn4c1ncccc1n(C)c(=O)c5cc(CCOc2ccc(C(O)=O)c3ccccc23)cnc45,CHEMBL362936_active,HIVRT,Active
+Fc1cccc4c1nc(OCC/N=C(\S)Nc2ccc(Br)cn2)c3cccn34,CHEMBL418833_active,HIVRT,Active
+CCc3cc(NCn2c(=O)c1ccccc1c2=O)c(O)nc3C,CHEMBL83825_active,HIVRT,Active
+Cc3c(Cc1c(F)cccc1F)nc(NC2CCCC2)[nH]c3=O,CHEMBL366402_active,HIVRT,Active
+COc4ccc(C(=O)CSc3nc(Cc1cccc2ccccc12)c(C(C)C)c(=O)[nH]3)cc4,CHEMBL108396_active,HIVRT,Active
+S/C(Nc1nccs1)=N\CCc2ccccc2N=N#N,CHEMBL147749_active,HIVRT,Active
+CCn3c2ncc(COc1ccn(=O)cc1)cc2c(=O)n(C)c4ccc(F)nc34,CHEMBL318002_active,HIVRT,Active
+Nc3cccc(S(=O)(=O)c2ccc1ccccc1c2)c3C#N,CHEMBL53043_active,HIVRT,Active
+CCn3c1ncccc1c(=O)n(C)c4ccc(N2CC=CC2)nc34,CHEMBL144852_active,HIVRT,Active
+CCn3c1ncccc1c(=O)n(C)c4ccc(c2cc[nH]c2)nc34,CHEMBL81319_active,HIVRT,Active
+Brc3ccc(NC(=S)NCCc1c[nH]c2ccccc12)nc3,CHEMBL116350_active,HIVRT,Active
+CCC4(c1cccs1)Oc2ccccc2n3cccc3C4=O,CHEMBL141223_active,HIVRT,Active
+Cc2nc(CCCCCCC(=O)c1ccccc1)n3nc(Cl)ccc23,CHEMBL124248_active,HIVRT,Active
+Cc3nc(CCCCCCC(O)c1ccccc1)n4nc(n2ccnc2)ccc34,CHEMBL121820_active,HIVRT,Active
+Cc1ncc(N(=O)=O)n1CCOC(c2ccccc2)c3cccs3,CHEMBL190879_active,HIVRT,Active
+FC(F)(F)[C@@]3(C#CC1CC1)NC(=O)Nc2ccc(Cl)cc23,CHEMBL283619_active,HIVRT,Active
+CCc3cc(NCc2cc1ccccc1nc2OC)c(O)nc3C,CHEMBL84933_active,HIVRT,Active
+CC1Cn3c(S)nc4cc(Cl)cc(CN1CC2CC2)c34,CHEMBL69566_active,HIVRT,Active
+CCc3cc(NCc2cc1CCCCc1nc2OC)c(O)nc3C,CHEMBL83888_active,HIVRT,Active
+CCn2c1ccc(C)c(C)c1n(C)c(=O)c3cccnc23,CHEMBL70629_active,HIVRT,Active
+Oc2nc1ccccc1cc2C(OCc3ccccc3)(C#CC4CC4)C(F)(F)F,CHEMBL105863_active,HIVRT,Active
+C[C@H]5Oc4c1C=CC(C)(C)Oc1c3c(c2ccccc2)cc(=O)oc3c4[C@@H](O)[C@@H]5C,CHEMBL337029_active,HIVRT,Active
+CC(C)C#C[C@]2(C(F)(F)F)NC(=O)Nc1ccc(F)cc12,CHEMBL64233_active,HIVRT,Active
+CCc3c(Sc1cc(C)cc(C)c1)n(C/C=C/c2ccccc2)c(=O)[nH]c3=O,CHEMBL54817_active,HIVRT,Active
+CN(C(C)=O)c3cccc4n(Cc1c(F)cccc1F)c(c2c(F)cccc2F)nc34,CHEMBL58494_active,HIVRT,Active
+CCc3cc(NCc2nc1CCCc1cc2OC)c(O)nc3C,CHEMBL313450_active,HIVRT,Active
+CCc3cc(NCc2cc1CCCc1cc2OC)c(O)nc3C,CHEMBL314883_active,HIVRT,Active
+CCn3c1ncccc1n(C)c(=O)c4cc(CCc2nccs2)cnc34,CHEMBL328848_active,HIVRT,Active
+CCn3c1ncccc1c(=O)n(C)c4ccc(c2ccoc2)nc34,CHEMBL344289_active,HIVRT,Active
+CCc3c(Sc1cc(C)cc(C)c1)n(C/C=C/c2ccco2)c(=O)[nH]c3=O,CHEMBL55277_active,HIVRT,Active
+CCc3c(Sc1cc(C)cc(C)c1)n(C/C=C/c2cccs2)c(=O)[nH]c3=O,CHEMBL298821_active,HIVRT,Active
+Nc2ccn([C@@H]1CS[C@H](CO)O1)c(=O)n2,CHEMBL141_active,HIVRT,Active
+Oc1ncccc1C(OCc2ccccc2)(/C=C/c3ccccc3)C(F)(F)F,CHEMBL322004_active,HIVRT,Active
+CCC4(c1cccs1)Oc2cccnc2n3cccc3C4=O,CHEMBL138969_active,HIVRT,Active
+CCc2c(O)nc(SCC(=O)c1ccc(OC)cc1)nc2Cc3cccc4ccccc34,CHEMBL440706_active,HIVRT,Active
+CCOC(=O)N2c1ccccc1NC(=O)C2(C#CC3CC3)C(F)(F)F,CHEMBL300087_active,HIVRT,Active
+CC3OC(/C=C/C1CC1)(C(F)(F)F)c2cc(Cl)ccc2NC3=O,CHEMBL31977_active,HIVRT,Active
+CCc3cc(NCc2nc1CCCCc1cc2OC)c(O)nc3C,CHEMBL313404_active,HIVRT,Active
+Brc2ccc(NC(=S)NCCc1cccs1)nc2,CHEMBL116474_active,HIVRT,Active
+CCn3c1nc(Cl)ccc1n(C)c(=O)c4cc(CNc2ccccc2)cnc34,CHEMBL320663_active,HIVRT,Active
+Cc4cn(C3OC(COP(O)(=O)OCC2OC(n1cc(C)c(=O)[nH]c1=O)C=C2)C=C3)c(=O)[nH]c4=O,CHEMBL352398_active,HIVRT,Active
+Cc1ncc(N(=O)=O)n1CCOC(c2ccccc2)c3ccccc3,CHEMBL38679_active,HIVRT,Active
+Cc3cn(C2OC(CO[Si](C)(C)C(C)(C)C)C1(OS(=O)(=O)C=C1N)C2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c3=O,CHEMBL295246_active,HIVRT,Active
+CC(C)Sc2nc(Cc1c(F)cccc1F)c(C)c(=O)[nH]2,CHEMBL83140_active,HIVRT,Active
+Cc3nc(CCCCCCC(=O)c1ccccc1)n4nc(N2CCCC2)ccc34,CHEMBL341350_active,HIVRT,Active
+Cn4c(=O)c1cccnc1n(C2CC2)c5nc(c3cn[nH]c3)ccc45,CHEMBL142853_active,HIVRT,Active
+CCn4c3ncc(CSc1[nH]cnc2nncc12)cc3c(=O)n(C)c5ccc(Cl)nc45,CHEMBL317180_active,HIVRT,Active
+Cn4c(=O)c1cccnc1n(C2CC2)c5nc(c3cc[nH]c3)ccc45,CHEMBL422123_active,HIVRT,Active
+CCN(CC)C(=O)\C=C\CSc1nc(N)cc(Cl)n1,CHEMBL123959_active,HIVRT,Active
+Cc2cccc(CSc1nc(N)cc(Cl)n1)c2,CHEMBL123779_active,HIVRT,Active
+Clc1ccc4c(c1)nc(OCCNC(=S)Nc2ccc(Br)cn2)c3cccn34,CHEMBL105976_active,HIVRT,Active
+Fc1ccccc1C(=O)CCNC(=O)Nc2ccc(Br)cn2,CHEMBL88966_active,HIVRT,Active
+CCc3cc(NCc2cc1c(Cl)ccc(Cl)c1o2)c(O)nc3C,CHEMBL123636_active,HIVRT,Active
+CCc3cc(CCC2=NC1CCCCC1O2)c(O)nc3C,CHEMBL176463_active,HIVRT,Active
+O=c4[nH]c2c(CNc1ccccc1)ccnc2n(C3CC3)c5ncccc45,CHEMBL145049_active,HIVRT,Active
+CCn3c1nc(Cl)ccc1n(C)c(=O)c4cc(CS(=O)(=O)c2ccccc2)cnc34,CHEMBL323072_active,HIVRT,Active
+Clc2ccc(NC(=S)NCCc1occc1C#N)nc2,CHEMBL335202_active,HIVRT,Active
+CCc1cccnc1N(C)C4CCN(C(=O)c3cc2cc(NS(C)(=O)=O)ccc2[nH]3)CC4,CHEMBL336635_active,HIVRT,Active
+Clc4ccc3NC(=O)NC(C#Cc1cccnc1)(C2CC2)c3c4,CHEMBL309462_active,HIVRT,Active
+CCc2cc(CCc1cc(CC)c(C)nc1OC)c(O)nc2C,CHEMBL82856_active,HIVRT,Active
+Fc3ccc2NC(=O)N[C@](C#Cc1ccccn1)(C(F)(F)F)c2c3F,CHEMBL60545_active,HIVRT,Active
+CCC3c2nc(c1cccc(N)c1)ccc2N(C)C(=O)c4cccnc34,CHEMBL30062_active,HIVRT,Active
+Cc2c(O)nc(SC1CCCCC1)nc2Cc3c(F)cccc3F,CHEMBL156340_active,HIVRT,Active
+CCc2cc(NCc1nc(C)c(C)cc1OC)c(O)nc2C,CHEMBL85574_active,HIVRT,Active
+CCn3c2nc(c1ccc[nH]1)ccc2n(C)c(=O)c4cccnc34,CHEMBL357221_active,HIVRT,Active
+CCn3c1nc(Cl)ccc1n(C)c(=O)c4cc(CS(=O)c2ccccc2)cnc34,CHEMBL103808_active,HIVRT,Active
+CCn4c1nc(Cl)ccc1n(C)c(=O)c5cc(CSc2[nH]cnc3ncnc23)cnc45,CHEMBL330180_active,HIVRT,Active
+Cn1cccc1CC/N=C(\S)Nc2ccc(C#N)cn2,CHEMBL135804_active,HIVRT,Active
+Nc2cc(Cl)nc(SC/C=C/c1ccccc1)n2,CHEMBL340381_active,HIVRT,Active
+CSCCn2c(=O)c1ccccc1oc3nc(Cl)ccc23,CHEMBL299334_active,HIVRT,Active
+CCc3cc(CCc2cc1ccccc1o2)c(O)nc3C,CHEMBL98159_active,HIVRT,Active
+CCNc5ccc(OCc3ccnc4n(C1CC1)c2ncccc2c(=O)[nH]c34)cc5,CHEMBL445136_active,HIVRT,Active
+CC3OC(C#CC1CC1)(C(F)(F)F)c2cc(Cl)ccc2NC3=O,CHEMBL29117_active,HIVRT,Active
+CCc3cc(OCc2nc1c(Cl)ccc(Cl)c1o2)c(O)nc3C,CHEMBL176631_active,HIVRT,Active
+Cc2c(O)nc(Sc1ccccc1)nc2Cc3c(F)cccc3F,CHEMBL212430_active,HIVRT,Active
+FC(F)(F)C24NC(=O)Nc3ccc(Cl)c(OC(C1CC1)=C2)c34,CHEMBL303446_active,HIVRT,Active
+CN3C(=O)c1cccnc1C(C2CC2)c4nc(Cl)ccc34,CHEMBL30442_active,HIVRT,Active
+CN(C3CCN(C(=O)c2cc1cc(NS(C)(=O)=O)ccc1[nH]2)CC3)c4ncccc4NC5CC5,CHEMBL122343_active,HIVRT,Active
+CCn4c1nc(Cl)ccc1n(C)c(=O)c5cc(COc3ccc2[nH]ccc2c3)cnc45,CHEMBL262184_active,HIVRT,Active
+CCn3c1ncccc1c(=O)n(C)c4ccc(n2cccc2)nc34,CHEMBL422659_active,HIVRT,Active
+CCn2c(=S)c1cccnc1oc3cc(C)cc(C)c23,CHEMBL292188_active,HIVRT,Active
+Ic3ccc(NC(=S)OCCn2c(=O)c1ccccc1c2=O)cc3,CHEMBL191910_active,HIVRT,Active
+CCc3c(Sc1ccccc1)n(COCCc2ccccc2)c(=S)[nH]c3=O,CHEMBL135277_active,HIVRT,Active
+CCOCn3c(Sc1ccccc1)c(C2CC2)c(=O)[nH]c3=S,CHEMBL335584_active,HIVRT,Active
+CCc3c(Sc1ccccc1)n(COCCc2ccccc2)c(=O)[nH]c3=O,CHEMBL132977_active,HIVRT,Active
+CCc1c(C)nc(O)c(N)c1C(=O)c2cc(C)cc(C)c2,CHEMBL128931_active,HIVRT,Active
+Cc4cn(C3CC(n2c(=O)c(C)cn(C1CC(N=N#N)C(CO)O1)c2=O)C(CO)O3)c(=O)[nH]c4=O,CHEMBL287942_active,HIVRT,Active
+CCOCn3c(Sc1ccccc1)c(C2CC2)c(=O)[nH]c3=O,CHEMBL39093_active,HIVRT,Active
+Cc3nc(CCCCCCC(=O)c1ccccc1)n4nc(n2cncn2)ccc34,CHEMBL125532_active,HIVRT,Active
+CCn3c1ncccc1c(=O)n(C)c4ccc(c2nccs2)nc34,CHEMBL357183_active,HIVRT,Active
+CCn3c1ncccc1c(=O)n(C)c4ccc(c2ccsc2)nc34,CHEMBL146550_active,HIVRT,Active
+Cc3cc2nn(CC/N=C(\S)Nc1ccc(Br)cn1)nc2cc3C,CHEMBL135662_active,HIVRT,Active
+Cc3c(Sc1ccccc1)n(C/C=C/c2cccnc2)c(=O)[nH]c3=O,CHEMBL56036_active,HIVRT,Active
+CC(C)C#CC2(C(F)(F)F)OC(=O)Nc1cccc(F)c12,CHEMBL108154_active,HIVRT,Active
+CCCOC(C#CC1CC1)(c2cc(CC)c(C)nc2O)C(F)(F)F,CHEMBL104658_active,HIVRT,Active
+COc4ccc3NC(=O)C(C#CC1CC1)(C(F)(F)F)N(CC2CC2)c3c4,CHEMBL48628_active,HIVRT,Active
+CCn3c1ncccc1c(=O)[nH]c4c(COCc2ccccc2)cc(O)nc34,CHEMBL145273_active,HIVRT,Active
+CCn3c1ncccc1c(=O)n(C)c4ccc(c2cnco2)nc34,CHEMBL356998_active,HIVRT,Active
+CCn3c2nc(c1ccco1)ccc2n(C)c(=O)c4cccnc34,CHEMBL144652_active,HIVRT,Active
+Cc3nc(O)c(NCc2nc1c(Cl)ccc(Cl)c1o2)c4Cc34,CHEMBL420519_active,HIVRT,Active
+CCn3c1ncccc1n(C)c(=O)c4cc(CCCc2ccccc2)cnc34,CHEMBL330597_active,HIVRT,Active
+CCn3c1ncccc1n(C)c(=O)c4cc(Cc2ccccc2)cnc34,CHEMBL318720_active,HIVRT,Active
+Nc2cccc(Sc1cc(Cl)cc(Cl)c1)c2C#N,CHEMBL294179_active,HIVRT,Active
+FC(F)(F)C24NC(=O)Nc3ccc(Cl)c(OC(c1cccnc1)=C2)c34,CHEMBL69005_active,HIVRT,Active
+FC(F)(F)[C@@]4(C#CC1CC1)[C@@H](OCc2ccncc2)C(=O)Nc3ccc(Cl)cc34,CHEMBL57113_active,HIVRT,Active
+CCn4c1ncccc1c(=O)n(C)c5ccc(c2c[nH]c3ccncc23)nc45,CHEMBL312397_active,HIVRT,Active
+O=C4N1CCSC1(c2cccc3ccccc23)c5ccccc45,CHEMBL87303_active,HIVRT,Active
+FC(F)(F)[C@@]3(C#CC1CC1)CC(=O)Nc2ccc(Cl)cc23,CHEMBL293736_active,HIVRT,Active
+Clc4ccc3NC(=O)NC(C#Cc1ncccn1)(C2CC2)c3c4,CHEMBL310306_active,HIVRT,Active
+CCC2c1ncccc1N(C)C(=O)c3cc(N)cnc23,CHEMBL33872_active,HIVRT,Active
+CCn3c1ncccc1n(C)c(=O)c4cc(CCc2cccnc2)cnc34,CHEMBL101944_active,HIVRT,Active
+CCn3c1ncccc1c(=O)n(C)c4ccc(c2ncc[nH]2)nc34,CHEMBL356779_active,HIVRT,Active
+CC(C)C#CC2(C(C)C)NS(=O)(=O)Nc1ccc(Cl)cc12,CHEMBL58596_active,HIVRT,Active
+COc3c(Cl)ccc2NC(=O)NC(C#Cc1cccnc1)(C(F)(F)F)c23,CHEMBL305996_active,HIVRT,Active
+Nc2nc(=O)n(C1OC(CO)C=C1)cc2F,CHEMBL49078_active,HIVRT,Active
+O=c4[nH]c2c(Cc1ccccc1)ccnc2n(C3CC3)c5ncccc45,CHEMBL358292_active,HIVRT,Active
+CCNc1cccnc1N(CC)C5CCN(C(=O)c4cc3cc(NC(=O)N2CCN(C)CC2)ccc3[nH]4)CC5,CHEMBL262633_active,HIVRT,Active
+CCn3c2nc(c1cccs1)ccc2n(C)c(=O)c4cccnc34,CHEMBL145193_active,HIVRT,Active
+Fc3ccc2NC(=O)N[C@](C#Cc1ccccc1)(C(F)(F)F)c2c3,CHEMBL304028_active,HIVRT,Active
+CCC2c1cc(C)c(C)nc1N(C)C(=O)c3cccnc23,CHEMBL30471_active,HIVRT,Active
+CCn3c1ncccc1c(=O)[nH]c4c(C)cc(N2CCSCC2)nc34,CHEMBL435030_active,HIVRT,Active
+Cn4c(=O)c1cccnc1n(C2CC2)c5nc(c3ccncc3)ccc45,CHEMBL355918_active,HIVRT,Active
+Nc3cc(Cl)nc(SCc2ccc1ccccc1c2)n3,CHEMBL124494_active,HIVRT,Active
+CCn3c1ncccc1c2ncc(C)n2c4ccc(OC)nc34,CHEMBL42906_active,HIVRT,Active
+COc2ccc1N=C(S)C(CSC)N(C(=O)OC(C)C)c1c2,CHEMBL132122_active,HIVRT,Active
+CC[C@@H]2N(C(=O)OC(C)C)c1cc(F)ccc1NC2=O,CHEMBL301370_active,HIVRT,Active
+Brc3ccc(NC(=N)N[C@@H]1C[C@@H]1c2ccccc2)nc3,CHEMBL539427_active,HIVRT,Active
+Cn4c(=O)c1cccnc1n(C2CC2)c5nc(c3cccnc3)ccc45,CHEMBL145736_active,HIVRT,Active
+CCc3cc(C(OCC1CC1)(C#CC2CC2)C(F)(F)F)c(O)nc3C,CHEMBL105400_active,HIVRT,Active
+CCn3c1ncccc1n(C)c(=O)c4cc(CCc2ccccn2)cnc34,CHEMBL102056_active,HIVRT,Active
+CCn3c2ncc(COc1cccnc1)cc2c(=O)n(C)c4ccc(Cl)nc34,CHEMBL441072_active,HIVRT,Active
+O=C(NNc2nc1ccccc1n3cccc23)c4cnccn4,CHEMBL322698_active,HIVRT,Active
+CCn4c3nc(c1c[nH]c2ncccc12)ccc3n(C)c(=O)c5cccnc45,CHEMBL79339_active,HIVRT,Active
+Nc2nc(=O)n([C@H]1CS[C@@H](CO)C1)cc2F,CHEMBL337050_active,HIVRT,Active
+S=C(NCCc1ccccc1)Nc3nc2ccccc2s3,CHEMBL147099_active,HIVRT,Active
+S=C(NCCc1ccccn1)Nc2nccs2,CHEMBL145709_active,HIVRT,Active
+C[C@]4(Cl)CC1=C(CCC(=O)C1)[C@H]3CC[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]34,CHEMBL135235_active,HIVRT,Active
+CCc3cc(S(=O)(=O)Cc2nc1c(Cl)ccc(Cl)c1o2)c(O)nc3C,CHEMBL176637_active,HIVRT,Active
+CCn3c1nc(Cl)ccc1n(C)c(=O)c4cc(N(C)C(=O)c2ccccc2)cnc34,CHEMBL101293_active,HIVRT,Active
+Cc4ccnc5n(C1CC1)c2ncccc2c3nccn3c45,CHEMBL43308_active,HIVRT,Active
+CCn3c1ncccc1c(=O)n(C)c4ccc(c2ncco2)nc34,CHEMBL342056_active,HIVRT,Active
+Nc4nc(c2[nH]c1ccc(Cl)cc1c2S(=O)(=O)c3ccccc3)cs4,CHEMBL558604_active,HIVRT,Active
+CC(C)Nc1cccnc1N(C2CC2)C5CCN(C(=O)c4cc3cc(NS(C)(=O)=O)ccc3[nH]4)CC5,CHEMBL436392_active,HIVRT,Active
+CCNc1cccnc1N(CC)C5CCN(C(=O)c4cc3cc(NS(=O)(=O)N2CCN(C)CC2)ccc3[nH]4)CC5,CHEMBL125112_active,HIVRT,Active
+Brc4ccc(NC(=S)NCCn2c(=O)c1nccn1c3ccccc23)nc4,CHEMBL320557_active,HIVRT,Active
+CCCc2c(O)nc1ccc(Cl)cc1c2SC3CCCCC3,CHEMBL191146_active,HIVRT,Active
+Nc4ccc(CO[C@H]2C(=O)Nc1ccc(Cl)cc1[C@@]2(C#CC3CC3)C(F)(F)F)cc4F,CHEMBL294720_active,HIVRT,Active
+FC(F)(F)C24NC(=O)Nc3ccc(Cl)c(OC(c1ccccc1)=C2)c34,CHEMBL68353_active,HIVRT,Active
+Nc2nc(=O)n([C@@H]1CC[C@H](CO)S1)cc2F,CHEMBL335193_active,HIVRT,Active
+CCn3c1ncccc1n(C)c(=O)c4cc(\C=C/c2ccccc2)cnc34,CHEMBL100629_active,HIVRT,Active
+CCn3c1nc(Cl)ccc1n(C)c(=O)c4cc(NCc2ccccc2)cnc34,CHEMBL328168_active,HIVRT,Active
+O=c4[nH]c2c(COCc1ccccc1)ccnc2n(C3CC3)c5ncccc45,CHEMBL341667_active,HIVRT,Active
+Clc4ccc3NC(=O)NC(C#Cc1cnccn1)(C2CC2)c3c4,CHEMBL82481_active,HIVRT,Active
+CC(C)OC(=O)c1cccn1S(=O)(=O)c2cc(Cl)ccc2N,CHEMBL150424_active,HIVRT,Active
+CCc3cc(NCc2nc1CCCCc1o2)c(O)nc3C,CHEMBL338992_active,HIVRT,Active
+CCn3c2nc(c1ccn[nH]1)ccc2n(C)c(=O)c4cccnc34,CHEMBL144561_active,HIVRT,Active
+CCc3c(Sc1ccccc1)n(CCCc2ccccc2)c(=O)[nH]c3=O,CHEMBL135532_active,HIVRT,Active
+CCc3cc(NCc2ccc1ccccc1c2)c(S)nc3C,CHEMBL124557_active,HIVRT,Active
+Nc3nc2n(C1CC(OCP(O)(=O)OP(O)(=O)OP(O)(O)=O)C=C1)cnc2c(=O)[nH]3,CHEMBL538904_active,HIVRT,Active
+CCn3c1ncccc1c(=O)n(C)c4ccc(N2CCCCC2)nc34,CHEMBL357411_active,HIVRT,Active
+CCn3c1ncccc1c(=O)n(C)c4ccc(n2cccn2)nc34,CHEMBL144866_active,HIVRT,Active
+Nc2ncnc3n(\C=C1\CC1COP(O)(=O)P(O)(=O)P(O)(O)=O)cnc23,CHEMBL145297_active,HIVRT,Active
+CCCc3cc(=O)oc4c1[C@@H](O)[C@H](C)[C@@H](C)Oc1c2C=CC(C)(C)Oc2c34,CHEMBL267447_active,HIVRT,Active
+COc3ccc2[nH]cc(CC/N=C(\S)Nc1ccc(Br)cn1)c2c3,CHEMBL133250_active,HIVRT,Active
+CCn4c3ncc(COc1cccc2[nH]ccc12)cc3c(=O)n(C)c5ccc(Cl)nc45,CHEMBL100951_active,HIVRT,Active
+CCn3c1ncccc1c(=O)[nH]c4c(Cc2ccccc2)cc(O)nc34,CHEMBL357250_active,HIVRT,Active
+FC(F)(F)C4(C#CC1CC1)N(CCC2CC2)c3ccccc3NC4=O,CHEMBL48286_active,HIVRT,Active
+CCn2c1cnccc1n(C)c(=O)c3cccnc23,CHEMBL289038_active,HIVRT,Active
+CCc3cc(NCc2nc1ccccc1s2)c(O)nc3C,CHEMBL431274_active,HIVRT,Active
+CCc3c(Sc1ccccc1)n(COCC2CCCCC2)c(=S)[nH]c3=O,CHEMBL135690_active,HIVRT,Active
+Clc4ccc3[nH]c(C1=NCCN1)c(S(=O)(=O)c2ccccc2)c3c4,CHEMBL264184_active,HIVRT,Active
+CCc3cc(CCc2nc1ccccc1s2)c(O)nc3C,CHEMBL95426_active,HIVRT,Active
+Cc2nc(CCCCCCC(O)c1ccccc1)n3nc(Cl)ccc23,CHEMBL125084_active,HIVRT,Active
+CCn3c1ncccc1c(=O)n(C)c4ccc(c2cncs2)nc34,CHEMBL358564_active,HIVRT,Active
+CCCc2c(O)nc1ccc(Cl)cc1c2S(=O)C3CCCCC3,CHEMBL187438_active,HIVRT,Active
+CCc3cc(CCc2ncc(c1ccccc1)o2)c(O)nc3C,CHEMBL173635_active,HIVRT,Active
+Brc2ccc(NC(=S)NCCC1=CCCCC1)nc2,CHEMBL93822_active,HIVRT,Active
+Oc3cc(Cc1c(Cl)cccc1Cl)nc(SC2CCCC2)n3,CHEMBL155483_active,HIVRT,Active
+CC(c2cc(O)nc(SC1CCCC1)n2)c3cccc4ccccc34,CHEMBL86015_active,HIVRT,Active
+CCn3c1ncccc1c(=O)n(C)c4ccc(N2CCOCC2)nc34,CHEMBL145295_active,HIVRT,Active
+CCCn2c(=O)c1ccccc1sc3ccccc23,CHEMBL55258_active,HIVRT,Active
+CC(C)c1c(O)nc(SCC(C)=O)nc1Cc2cccc3ccccc23,CHEMBL321980_active,HIVRT,Active
+O=c4[nH]c2c(COCCc1ccccc1)ccnc2n(C3CC3)c5ncccc45,CHEMBL434122_active,HIVRT,Active
+CC(C)Nc1cccnc1N4CCN(C(=O)C3Cc2cc(NS(C)(=O)=O)ccc2N3)CC4,CHEMBL300838_active,HIVRT,Active
+CC(C)C#CC2(C(F)(F)F)OCC(=O)Nc1ccc(Cl)cc12,CHEMBL283614_active,HIVRT,Active
+O=c3[nH]c1cccnc1n(C2CCC2)c4ncccc34,CHEMBL424046_active,HIVRT,Active
+FC(F)(F)[C@@]4(C#CC1CC1)[C@@H](OCc2cccnc2)C(=O)Nc3ccc(Cl)cc34,CHEMBL59215_active,HIVRT,Active
+Clc4ccc3NC(=O)NC(C#Cc1ccncc1)(C2CC2)c3c4,CHEMBL79696_active,HIVRT,Active
+CCc3c(Sc1ccccc1)n(COCC2CCCCC2)c(=O)[nH]c3=O,CHEMBL132865_active,HIVRT,Active
+Oc2cnc1c(O)ccc(O)c1c2O,CHEMBL153724_active,HIVRT,Active
+CCn4c1ncccc1c(=O)[nH]c5c(COc2ccccc2)cc(c3cccc(OC)c3)nc45,CHEMBL145893_active,HIVRT,Active
+Fc1cccc(F)c1C3SCc4nc2ccccc2n34,CHEMBL53554_active,HIVRT,Active
+CCC5(c2ccc1ccccc1c2)Oc3ccccc3n4cccc4C5=O,CHEMBL91891_active,HIVRT,Active
+CCc3cc(NCc2cc1ccccc1s2)c(O)nc3C,CHEMBL121835_active,HIVRT,Active
+CCn2c1ccccc1c(=O)n(C)c3cccnc23,CHEMBL305010_active,HIVRT,Active
+Cc2cc(C)cc(S(=O)c1cccc(N)c1C#N)c2,CHEMBL54318_active,HIVRT,Active
+CC(C)CC(=O)c3c(O)c(CC(O)=C(C)C)c2oc(=O)cc(c1ccccc1)c2c3O,CHEMBL199090_active,HIVRT,Active
+COC(=O)C4=C(N1CCC[C@H]1C)[C@H]3c2ccccc2S[C@]34C(=O)OC,CHEMBL380643_active,HIVRT,Active
+CCc2c(C)nn(c1ccccc1)c2c3ccccc3,CHEMBL267747_active,HIVRT,Active
+CN(C3CCN(C(=O)c2cc1cc(NS(C)(=O)=O)ccc1[nH]2)CC3)c4ncccc4NCC5CC5,CHEMBL340193_active,HIVRT,Active
+CCn4c2ncc(CCc1ccccc1)cc2c(=O)n(C)c5ccc(C3=CCC=N3)nc45,CHEMBL103716_active,HIVRT,Active
+CCc3cc(NCc2ccc1ccccc1n2)c(O)nc3C,CHEMBL123639_active,HIVRT,Active
+CCn3c1ncccc1n(C)c(=O)c4cc(CCc2cncnc2)cnc34,CHEMBL100968_active,HIVRT,Active
+Oc2ccc(CCOC(=O)c1cc(O)c(O)c(O)c1)cc2O,CHEMBL151716_active,HIVRT,Active
+S=C(NCc1ccco1)Nc2nccs2,CHEMBL148698_active,HIVRT,Active
+S=C(NCC23CC1CC(CC(C1)C2)C3)Nc4nccs4,CHEMBL149161_active,HIVRT,Active
+Brc2ccc(NC(=S)NCCN1CCCCC1)nc2,CHEMBL69952_active,HIVRT,Active
+Nc3cc(Cl)nc(SCC1=CCCc2ccccc12)n3,CHEMBL340145_active,HIVRT,Active
+CC(C)c2c(O)nc1ccc(Cl)cc1c2OC3CCCCC3,CHEMBL190170_active,HIVRT,Active
+O=c4[nH]c2c(CC1=CCNC1)ccnc2n(C3CC3)c5ncccc45,CHEMBL144591_active,HIVRT,Active
+Cc3nc(CCCCCCC(=O)c1ccccc1)n4nc(n2ccnn2)ccc34,CHEMBL435017_active,HIVRT,Active
+CCOCCOCn3c2Sc1ccccc1NCc2c(=O)[nH]c3=O,CHEMBL69657_active,HIVRT,Active
+S=C(NCCc1ccco1)Nc2nccs2,CHEMBL359410_active,HIVRT,Active
+O=c4[nH]c2c(CN1CCCC1)ccnc2n(C3CC3)c5ncccc45,CHEMBL356278_active,HIVRT,Active
+Brc3ccc(NC(=S)NCCc2ccc1OCOc1c2)nc3,CHEMBL114559_active,HIVRT,Active
+COC(=O)CCC/C=C(/c1ccc(C#N)cc1)c3cc(C)c2onc(OC)c2c3,CHEMBL215724_active,HIVRT,Active
+Oc4cc(O)c3C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](c2cc(O)c(O)c(O)c2)Oc3c4,CHEMBL297453_active,HIVRT,Active
+CC(C)Nc1ccnnc1N(C)C4CCN(C(=O)c3cc2cc(NS(C)(=O)=O)ccc2[nH]3)CC4,CHEMBL121881_active,HIVRT,Active
+CCn3c1ncccc1c(=O)n(C)c4ccc(c2cnc[nH]2)nc34,CHEMBL358555_active,HIVRT,Active
+CN3C(=O)c1cccnc1C(C2CC2)c4cc(Cl)cnc34,CHEMBL281968_active,HIVRT,Active
+Cc2nc(CCCCCOC(=O)c1ccccc1)n3nc(Cl)ccc23,CHEMBL338339_active,HIVRT,Active
+Brc2ccc(NC(=S)NCc1ccccn1)nc2,CHEMBL40576_active,HIVRT,Active
+CCn3c1ncccc1c(=O)[nH]c4c(C2OCCCO2)cc(OC)nc34,CHEMBL145279_active,HIVRT,Active
+CCCn3cnc2n([C@@H]1O[C@H](COC)[C@H](OP(C)(O)=O)C1OC)cnc2c3=S,CHEMBL1160249_active,HIVRT,Active
+O=C3N1CCS[C@@H](c2ccccc12)c4ccccc34,CHEMBL351375_active,HIVRT,Active
+O=C5N1CCSC1(c3c2ccccc2cc4ccccc34)c6ccccc56,CHEMBL83362_active,HIVRT,Active
+O=C4N1CCSC1(c3cccc2CCCc23)c5ccccc45,CHEMBL314884_active,HIVRT,Active
+COc3cc(OC)c2CC(OC(=O)c1cc(O)c(O)c(O)c1)COc2c3,CHEMBL151791_active,HIVRT,Active
+S=C(NCCC1=CCCCC1)Nc2nccs2,CHEMBL146770_active,HIVRT,Active

Actives/actives_table_HS90A.csv

@@ -0,0 +1,89 @@
+SMILES,Molecule Name,Target Name,Type
+C[C@@H]1Cc2cc(ccc2O)NC(=O)/C(=C/CC[C@@H]([C@H](/C(=C/[C@@H]([C@H]([C@H](C1)OC)O)C)/C)OC(=O)N)OC)/C,CHEMBL512489_active,HS90A,Active
+Cc1cnc(c(c1OC)C)Cn2cnc3c2nc(nc3Cl)N,CHEMBL467399_active,HS90A,Active
+C[C@@H]1Cc2cc(ccc2O)NC(=O)/C(=C/C=C\[C@@H]([C@H](/C(=C/[C@@H]([C@H]([C@H](C1)OC)O)C)/C)OC(=O)N)OC)/C,CHEMBL511439_active,HS90A,Active
+C[C@@H]1C[C@H]2[C@H](O2)/C=C\C=C\C(=O)Cc3c(c(cc(c3Cl)O)O)C(=O)O1,CHEMBL453386_active,HS90A,Active
+C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)/C)OC)OC(=O)N)\C)C)O)OC,CHEMBL109480_active,HS90A,Active
+C[C@@H]1Cc2cccc(c2)NC(=O)/C(=C/CC[C@@H]([C@H](/C(=C/[C@@H]([C@H]([C@H](C1)OC)O)C)/C)OC(=O)N)OC)/C,CHEMBL469932_active,HS90A,Active
+C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)N)/C)OC)OC(=O)N)\C)C)O)OC,CHEMBL339231_active,HS90A,Active
+CCOc1ccc(cc1)c2c(nns2)c3cc(c(cc3O)O)Cl,CHEMBL517583_active,HS90A,Active
+CCNC(=O)c1c(c(on1)c2cc(c(cc2O)O)C(C)C)c3ccc(cc3)CN4CCOCC4,CHEMBL252164_active,HS90A,Active
+C[C@@H]1Cc2c(c(cc(c2O)NC(=O)/C(=C/C=C\[C@@H]([C@H](/C(=C/[C@@H]([C@H]([C@H](C1)OC)O)C)/C)OC(=O)N)OC)/C)O)N,CHEMBL209356_active,HS90A,Active
+COc1ccc(cc1)c2c(nns2)c3cc(c(cc3O)O)Cl,CHEMBL454733_active,HS90A,Active
+C[C@@H]1Cc2c(c(cc(c2O)NC(=O)/C(=C/C=C\[C@@H]([C@H](/C(=C/[C@@H]([C@H]([C@H](C1)OC)O)C)/C)OC(=O)N)OC)/C)O)NCC=C,CHEMBL377559_active,HS90A,Active
+Cc1ccc(cc1)c2c(nns2)c3cc(c(cc3O)O)Cl,CHEMBL457042_active,HS90A,Active
+C[C@@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@H]([C@@H](/C=C/C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)/C)OC)OC(=O)N)\C)C)O)OC,CHEMBL378352_active,HS90A,Active
+C#CCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(cc3Br)OCO4,CHEMBL365159_active,HS90A,Active
+C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)/C)OC)OC(=O)N)\C)C)O)OC,CHEMBL278315_active,HS90A,Active
+CCNC(=O)c1c(c(n[nH]1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC,CHEMBL365617_active,HS90A,Active
+CCOP(=O)(CCn1c2c(c(ncn2)N)nc1Sc3nc4cncc(c4s3)Br)OCC,CHEMBL212133_active,HS90A,Active
+COc1ccc(c(c1)Sc2nc3c(ncnc3n2CCCC#C)N)I,CHEMBL191635_active,HS90A,Active
+CCOP(=O)(CCn1c2c(c(ncn2)N)nc1Sc3nc4cncc(c4s3)Cl)OCC,CHEMBL212850_active,HS90A,Active
+CCOP(=O)(CCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl)OCC,CHEMBL377371_active,HS90A,Active
+c1cc2c(cc1NCCN3CCOCC3)c(no2)c4cc(c(cc4O)O)Cl,CHEMBL404630_active,HS90A,Active
+COc1ccc(cc1OC)c2c(nns2)c3cc(c(cc3O)O)Cl,CHEMBL515048_active,HS90A,Active
+CC(C)(C)CNCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,CHEMBL215657_active,HS90A,Active
+CNC(=O)c1c(c(n[nH]1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC,CHEMBL424811_active,HS90A,Active
+c1cc2c(cc1NCCN3CCOCC3)c(no2)c4cc(c(cc4O)O)Br,CHEMBL254875_active,HS90A,Active
+CCc1cc(c(cc1O)O)c2c(snn2)c3ccc(cc3)OCC,CHEMBL514748_active,HS90A,Active
+C[C@@H]1Cc2cc(cc(c2O)Cl)NC(=O)/C(=C/CC[C@@H]([C@H](/C(=C/[C@@H]([C@H]([C@H](C1)OC)O)C)/C)OC(=O)N)OC)/C,CHEMBL511618_active,HS90A,Active
+COc1ccc(cc1)c2c(n[nH]c2C(=O)N)c3cc(c(cc3O)O)Cl,CHEMBL366215_active,HS90A,Active
+CC(C)NCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(cc3I)OCO4,CHEMBL200102_active,HS90A,Active
+c1cc2c(cc1O)onc2c3cc(c(cc3O)O)Cl,CHEMBL362307_active,HS90A,Active
+Cc1c(c([nH]n1)c2cc(c(cc2O)O)Br)c3ccc(cc3)OC,CHEMBL364968_active,HS90A,Active
+CCNC(=O)c1c(c(n[nH]1)c2cc(c(cc2O)O)Br)c3ccc(cc3)OC,CHEMBL190182_active,HS90A,Active
+COc1ccc(c(c1)Sc2nc3c(ncnc3n2CCCC#C)N)Br,CHEMBL192145_active,HS90A,Active
+COc1cc(c(c(c1OC)OC)Cl)Sc2nc3c(nc(nc3n2CCCC#C)F)N,CHEMBL193282_active,HS90A,Active
+CC(=O)OCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,CHEMBL212076_active,HS90A,Active
+c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCCCC#N)N,CHEMBL385927_active,HS90A,Active
+C[C@H]1C[C@@H]([C@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)/C)OC)OC(=O)N)\C)C)O)OC,CHEMBL338987_active,HS90A,Active
+c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCNC5CC5)N,CHEMBL215947_active,HS90A,Active
+CC(C)NC(=O)c1c(c(n[nH]1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC,CHEMBL365700_active,HS90A,Active
+CC(=O)OCCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,CHEMBL377631_active,HS90A,Active
+CC(C)(C)NCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,CHEMBL384763_active,HS90A,Active
+CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3cccc4c3OCCO4,CHEMBL204734_active,HS90A,Active
+c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCN5CCOCC5)N,CHEMBL378338_active,HS90A,Active
+CC(=O)OCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,CHEMBL448474_active,HS90A,Active
+c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCCO)N,CHEMBL379544_active,HS90A,Active
+c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCCCO)N,CHEMBL379641_active,HS90A,Active
+CC(C)(C)NCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,CHEMBL211528_active,HS90A,Active
+Cc1c(c([nH]n1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC,CHEMBL371380_active,HS90A,Active
+COc1ccc(c(c1)Sc2nc3c(ncnc3n2CCCC#C)N)OC,CHEMBL273986_active,HS90A,Active
+CC(C)OCCn1c2c(c(nc(n2)F)N)nc1Sc3cc(c(c(c3Cl)OC)OC)OC,CHEMBL191786_active,HS90A,Active
+COc1cc(c(c(c1OC)OC)Cl)Cc2nc3c(nc(nc3n2CCCC#C)F)N,CHEMBL112953_active,HS90A,Active
+CC(=O)OCCCn1c2c(c(ncn2)N)nc1Sc3nc4cncc(c4s3)Cl,CHEMBL377024_active,HS90A,Active
+CC(C)NCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,CHEMBL386780_active,HS90A,Active
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,CHEMBL213262_active,HS90A,Active
+COc1cc(c(c(c1OC)OC)Cl)Sc2nc3c(ncnc3n2CCCC#C)N,CHEMBL192647_active,HS90A,Active
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)OC,CHEMBL386399_active,HS90A,Active
+c1cc2c(cc1O)onc2c3cc(c(cc3O)O)Br,CHEMBL361078_active,HS90A,Active
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)F,CHEMBL213801_active,HS90A,Active
+CCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,CHEMBL438613_active,HS90A,Active
+C[C@@H]1C[C@@H]([C@H]([C@@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)/C)OC)OC(=O)N)\C)C)O)OC,CHEMBL368483_active,HS90A,Active
+COc1ccc(c(c1)Sc2nc3c(ncnc3n2CCCC#C)N)Cl,CHEMBL192062_active,HS90A,Active
+Cc1c(c(n[nH]1)c2cc(c(cc2O)O)Cl)c3ccc4c(c3)OCCO4,CHEMBL191074_active,HS90A,Active
+CCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,CHEMBL379345_active,HS90A,Active
+CC(=O)c1ccc(cc1)NC(=O)c2c[nH]nc2c3cc(c(cc3O)O)Cl,CHEMBL200469_active,HS90A,Active
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cncc(c4s3)Cl,CHEMBL377958_active,HS90A,Active
+CCc1cc(c(cc1O)O)c2c(c[nH]n2)c3c[nH]cn3,CHEMBL360563_active,HS90A,Active
+CCc1cc(c(cc1O)O)c2c(c([nH]n2)C)c3ccc4c(c3)OCCO4,CHEMBL399530_active,HS90A,Active
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)C,CHEMBL386499_active,HS90A,Active
+c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCO)N,CHEMBL209522_active,HS90A,Active
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Br,CHEMBL386882_active,HS90A,Active
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cncc(c4s3)Br,CHEMBL377045_active,HS90A,Active
+C[C@@H]1Cc2c(c(cc3c2oc(n3)/C(=C/C=C\[C@@H]([C@H](/C(=C/[C@@H]([C@H]([C@H](C1)OC)O)C)/C)OC(=O)N)OC)/C)O)NCC=C,CHEMBL377782_active,HS90A,Active
+c1cc(ccc1CNC(=O)c2c[nH]nc2c3cc(c(cc3O)O)Cl)S(=O)(=O)N,CHEMBL200255_active,HS90A,Active
+c1c2c(cc(c1Sc3nc4c(ncnc4n3CCCc5cn(nn5)CCCO)N)Br)OCO2,CHEMBL1213898_active,HS90A,Active
+COc1ccc(cc1)c2c(n[nH]c2C(=O)O)c3cc(c(cc3O)O)Cl,CHEMBL426446_active,HS90A,Active
+c1c2c(cc(c1Sc3nc4c(ncnc4n3CCCCc5cn(nn5)CCCO)N)Br)OCO2,CHEMBL1213899_active,HS90A,Active
+c1ccc2c(c1)ccc(c2c3cc(ccc3O)NS(=O)(=O)c4cccs4)O,CHEMBL200628_active,HS90A,Active
+CS(=O)(=O)c1ccc(cc1)CN2CCN(CC2)c3c[nH]nc3c4cc(c(cc4O)O)Br,CHEMBL207307_active,HS90A,Active
+c1ccc(cc1)CN2CCN(CC2)c3c[nH]nc3c4cc(c(cc4O)O)Cl,CHEMBL251974_active,HS90A,Active
+CCc1cc(c(cc1O)O)c2c(c([nH]n2)C(=O)O)c3ccc4c(c3)OCO4,CHEMBL178130_active,HS90A,Active
+c1ccc2c(c1)ccc(c2c3cc(ccc3O)NS(=O)(=O)c4cc(ccc4Cl)Cl)O,CHEMBL371915_active,HS90A,Active
+CCCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,CHEMBL438068_active,HS90A,Active
+CS(=O)(=O)c1ccc(cc1)CN2CCN(CC2)c3c[nH]nc3c4cc(c(cc4O)O)Cl,CHEMBL208239_active,HS90A,Active
+C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCF)/C)OC)OC(=O)N)\C)C)O)OC,CHEMBL421647_active,HS90A,Active
+CN1CCN(CC1)c2ccc3c(c2)c(no3)c4cc(c(cc4O)O)Cl,CHEMBL402712_active,HS90A,Active
+CCCCn1c2c(c(ncn2)N)nc1Sc3cc(c(c(c3Cl)OC)OC)OC,CHEMBL191268_active,HS90A,Active
+COc1cccc(c1)Sc2nc3c(ncnc3n2CCCC#C)N,CHEMBL191241_active,HS90A,Active

Actives/actives_table_ITAL.csv

@@ -0,0 +1,139 @@
+SMILES,Molecule Name,Target Name,Type
+COc1ccccc1Sc3ccc(/C=C/C(=O)N2CCC(C(O)=O)CC2)c(C(F)(F)F)c3C(F)(F)F,CHEMBL336789_active,ITAL,Active
+CN4CCC(Nc3cccc(Sc2ccc(/C=C/C(=O)N1CCOCC1)c(C(F)(F)F)c2C(F)(F)F)c3)CC4,CHEMBL520731_active,ITAL,Active
+OC(=O)C4CCN(C(=O)\C=C\c3ccc(Sc2ccc1OCCOc1c2)c(C(F)(F)F)c3C(F)(F)F)CC4,CHEMBL337562_active,ITAL,Active
+CN1C5CCC1CC(Nc4cccc(Sc3ccc(/C=C/C(=O)N2CCOCC2)c(C(F)(F)F)c3C(F)(F)F)c4)C5,CHEMBL444773_active,ITAL,Active
+OC(CCc2cc(Cl)c(C(=O)N[C@@H](CNC(=O)c1cccs1)C(O)=O)c(Cl)c2)c3cccc(O)c3,CHEMBL1221918_active,ITAL,Active
+Nc3cccc(Sc2ccc(/C=C/C(=O)N1CCOCC1)c(C(F)(F)F)c2C(F)(F)F)c3,CHEMBL478464_active,ITAL,Active
+CN2C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)[C@]25CN(c4nc3cccc(C(O)=O)c3s4)C[C@H]5c6ccc(C#N)cc6,CHEMBL1094128_active,ITAL,Active
+CN2C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)[C@]25CN(c4ccc(c3nnn[nH]3)cn4)C[C@H]5c6ccc(C#N)cc6,CHEMBL1098727_active,ITAL,Active
+FC(F)(F)c4c(Sc1ccccc1OC2CCNCC2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,CHEMBL521708_active,ITAL,Active
+FC(F)(F)c4c(Sc2cccc(OC1CCSCC1)c2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,CHEMBL496945_active,ITAL,Active
+FC(F)(F)c4c(Sc1ccccc1OC2CCOCC2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,CHEMBL497978_active,ITAL,Active
+FC(F)(F)c4c(Sc1ccccc1OCc2cccnc2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,CHEMBL487705_active,ITAL,Active
+CN2C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)[C@]24CN(c3ccc(C(O)=O)cn3)C[C@H]4c5ccc(C#N)cc5,CHEMBL1098726_active,ITAL,Active
+CN2C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)[C@]25CN(C(=O)c4ccc3ncccc3c4)C[C@H]5c6ccc(C#N)cc6,CHEMBL262911_active,ITAL,Active
+FC(F)(F)c4c(Sc1ccccc1OCc2ccncc2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,CHEMBL524347_active,ITAL,Active
+FC(F)(F)c4c(Sc2cccc(OC1CCNCC1)c2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,CHEMBL495906_active,ITAL,Active
+Cn3ccc4cc(Sc2ccc(/C=C/C(=O)N1CCC(C(O)=O)CC1)c(Cl)c2Cl)ccc34,CHEMBL138185_active,ITAL,Active
+CN2C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)[C@]25CN(c4nc3cc(C(O)=O)ccc3o4)C[C@H]5c6ccc(C#N)cc6,CHEMBL1094127_active,ITAL,Active
+OC(=O)C5CCCN(c1ccccc1Sc4ccc(C2CC2C(=O)NCCCN3CCCC3=O)c(Cl)c4Cl)C5,CHEMBL369143_active,ITAL,Active
+OC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c5c(Cl)cc4CN(C(=O)c3cc2ccccc2o3)CCc4c5Cl,CHEMBL1222290_active,ITAL,Active
+CN2C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)[C@]24CN(c3ncc(C(O)=O)s3)C[C@H]4c5ccc(C#N)cc5,CHEMBL1096088_active,ITAL,Active
+FC(F)(F)c4c(Sc2cccc(NC1CCOCC1)c2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,CHEMBL489362_active,ITAL,Active
+CC(C)c1ccccc1Sc4ccc(C2CC2C(=O)NCCCN3CCCC3=O)c(Cl)c4Cl,CHEMBL367648_active,ITAL,Active
+CC(C)c1ccccc1Sc4ccc(C2CC2C(=O)N3CCCC(C(O)=O)C3)c(Cl)c4Cl,CHEMBL262793_active,ITAL,Active
+CN2C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)[C@]25CN(Cc4ccc3ncccc3c4)C[C@H]5c6ccc(C#N)cc6,CHEMBL215170_active,ITAL,Active
+CC(=O)N4CCN(C(=O)\C=C\c3ccc(Sc2ccc1OCCOc1c2)c(Cl)c3Cl)CC4,CHEMBL341999_active,ITAL,Active
+CC(C)c1ccccc1Sc3ccc(C2CC2C(=O)NCCCC(O)=O)c(Cl)c3Cl,CHEMBL367244_active,ITAL,Active
+CN2C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)[C@]23CNCC3c4ccc(C#N)cc4,CHEMBL385056_active,ITAL,Active
+CN2C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)[C@]24CN(c3cc(C(O)=O)ncn3)C[C@H]4c5ccc(C#N)cc5,CHEMBL1098760_active,ITAL,Active
+FC(F)(F)c4c(Sc1ccccc1OC2CCCCC2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,CHEMBL496314_active,ITAL,Active
+OC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c5c(Cl)cc4CN(C(=O)c3ccc2ccoc2c3)CCc4c5Cl,CHEMBL1222288_active,ITAL,Active
+FC(F)(F)c4c(Sc1ccccc1OCc2c[nH]cn2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,CHEMBL495518_active,ITAL,Active
+FC(F)(F)c4c(Sc1ccccc1OCc2ccccn2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,CHEMBL521385_active,ITAL,Active
+C[C@@]4(Cc1ccc(Br)cc1)C(=O)N(c2cc(Cl)cc(Cl)c2)c3ncc(S(=O)(=O)CCCO)n34,CHEMBL187820_active,ITAL,Active
+Cc4ccc(C(=O)N3CCc2c(Cl)c(C(=O)N[C@@H](CNC(=O)c1cccs1)C(O)=O)c(Cl)cc2C3)cc4,CHEMBL1221972_active,ITAL,Active
+FC(F)(F)c4c(Sc1ccccc1OCc2cccs2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,CHEMBL496106_active,ITAL,Active
+CN2C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)[C@]24CN(c3ncc(C(O)=O)cn3)C[C@H]4c5ccc(C#N)cc5,CHEMBL1097733_active,ITAL,Active
+CN2C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)[C@]24CN(S(=O)(=O)c3ccc(C(O)=O)cc3)C[C@H]4c5ccc(C#N)cc5,CHEMBL384643_active,ITAL,Active
+CN2C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)[C@]24CN(c3ccc(C#N)nc3)C[C@H]4c5ccc(C#N)cc5,CHEMBL1094753_active,ITAL,Active
+OC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c5c(Cl)cc4CN(C(=O)c3ccc2CCOc2c3)CCc4c5Cl,CHEMBL1222289_active,ITAL,Active
+CN2C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)[C@]24CN(c3ccc(C(O)=O)nn3)C[C@H]4c5ccc(C#N)cc5,CHEMBL1096053_active,ITAL,Active
+FC(F)(F)c3cc(C1CC1C(=O)NCCCN2CCCC2=O)ccc3Sc4ccccc4N5CCOCC5,CHEMBL368143_active,ITAL,Active
+CN2C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)[C@]24CN(Cc3ccccc3)C[C@H]4c5ccc(C#N)cc5,CHEMBL538156_active,ITAL,Active
+FC(F)(F)c4c(Sc2cccc(NC1CCC1)c2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,CHEMBL477593_active,ITAL,Active
+CN2C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)[C@]24CN(c3cnc(C(O)=O)cn3)C[C@H]4c5ccc(C#N)cc5,CHEMBL1098071_active,ITAL,Active
+CC(C)c1ccccc1Sc4ccc(/C=C/C(=O)N3CCOC(c2nn[nH]n2)C3)cc4N(=O)=O,CHEMBL330443_active,ITAL,Active
+CC(=O)N4CCN(C(=O)\C=C\c3ccc(Sc2ccc1[nH]ccc1c2)c(Cl)c3)CC4,CHEMBL19913_active,ITAL,Active
+CC(C)c1ccccc1Sc5ccc(c4cc(N3CCCC(c2nn[nH]n2)C3)ncn4)cc5C(F)(F)F,CHEMBL180412_active,ITAL,Active
+CN2C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)[C@@]2(C)Cc3ccc(Br)cc3,CHEMBL367808_active,ITAL,Active
+FC(F)(F)c4c(Sc1ccccc1OCc2ccccc2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,CHEMBL500111_active,ITAL,Active
+CNC(=O)[C@H](Cc2ccc1ccccc1c2)N4CCC(=O)N(C/C=C/c3ccncc3)[C@@H](CC(C)C)C4=O,CHEMBL181297_active,ITAL,Active
+CNC(=O)N3CCN(C(=O)\C=C\c2ccc(Sc1ccccc1C(C)C)c(N(=O)=O)c2)CC3,CHEMBL317409_active,ITAL,Active
+OC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c4c(Cl)cc3CN(C(=O)\C=C\c2ccco2)CCc3c4Cl,CHEMBL1221919_active,ITAL,Active
+CC(C)c1ccccc1Sc4ccc(c3ccnc(N2CCC[C@H]2C(O)=O)c3)cc4C(F)(F)F,CHEMBL183598_active,ITAL,Active
+FC(F)(F)c4c(Sc2cccc(NC1CCCCC1)c2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,CHEMBL478216_active,ITAL,Active
+OC(=O)[C@H](CNC(=O)c1ccccc1)NC(=O)c4c(Cl)cc3CN(C(=O)c2ccc(Cl)cc2)CCc3c4Cl,CHEMBL1222132_active,ITAL,Active
+CC(C)c1ccccc1Sc4ccc(c3ccnc(N2CCCC(C(O)=O)C2)c3)cc4C(F)(F)F,CHEMBL181197_active,ITAL,Active
+OC(=O)C5CCCN(c4cc(c3ccc(Sc2ccc1OCCOc1c2)c(C(F)(F)F)c3)ccn4)C5,CHEMBL182377_active,ITAL,Active
+FC(F)(F)c2cc(/C=C/C(=O)N1CCOCC1)ccc2Sc4ccc3OCCOc3c4,CHEMBL136191_active,ITAL,Active
+FC(F)(F)c3cc(C1CC1C(=O)NCCCN2CCCC2=O)ccc3Sc4ccccc4N5CCCC5,CHEMBL368837_active,ITAL,Active
+FC(F)(F)c4c(Sc2cccc(OC1CCOCC1)c2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,CHEMBL497358_active,ITAL,Active
+CC4(Cc1ccc(Br)cc1)C(=O)N(c2cc(Cl)cc(Cl)c2)c3nncn34,CHEMBL188721_active,ITAL,Active
+CC(C)c1ccccc1SC3CC=C(/C=C/C(=O)N2CCN(C(C)=O)CC2)C=C3N(=O)=O,CHEMBL116785_active,ITAL,Active
+FC(F)(F)c4c(Sc2cccc(NC1CCCC1)c2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,CHEMBL515964_active,ITAL,Active
+CC[C@H](C)C(=O)O[C@H]3C[C@@H](C)C=C4C=C[C@H](C)[C@H](CC[C@@H]2C[C@H](CC(=O)OC)N(Cc1ccc(O)c(OC)c1)C(=O)O2)[C@@H]34,CHEMBL314245_active,ITAL,Active
+C[C@@]5(Cc1ccc(Br)cc1)C(=O)N(c2cc(Cl)cc(Cl)c2)c4ncc(S(=O)(=O)N3CCCCC3)n45,CHEMBL363505_active,ITAL,Active
+C[C@@]5(Cc1ccc(Br)cc1)C(=O)N(c2cc(Cl)cc(Cl)c2)c4ncc(S(=O)(=O)N3CCNCC3)n45,CHEMBL361674_active,ITAL,Active
+CC(C)c1ccccc1Sc5ccc(c4ccnc(N3CCC(c2nn[nH]n2)CC3)c4)cc5C(F)(F)F,CHEMBL182447_active,ITAL,Active
+OC(=O)[C@H](CNC(=O)c1ccco1)NC(=O)c4c(Cl)cc3CN(C(=O)c2ccc(Cl)cc2)CCc3c4Cl,CHEMBL1222133_active,ITAL,Active
+FC(F)(F)c4c(Sc2cccc(OCc1ccncc1)c2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,CHEMBL501430_active,ITAL,Active
+CC(C)c1ccccc1Sc4ccc(/C=C/C(=O)N2CCC3(CC2)OCCO3)cc4N(=O)=O,CHEMBL328643_active,ITAL,Active
+FC(F)(F)c4c(Sc1ccccc1OC2CCSCC2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,CHEMBL496738_active,ITAL,Active
+CN2C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)[C@]24CN(c3ccnc(C(O)=O)c3)C[C@H]4c5ccc(C#N)cc5,CHEMBL1094116_active,ITAL,Active
+CN2C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)[C@]24CN(c3nc(C(O)=O)co3)C[C@H]4c5ccc(C#N)cc5,CHEMBL1095137_active,ITAL,Active
+CC(C)c1ccccc1Sc3ccc(/C=C/C(=O)N2CCC(=O)CC2)cc3N(=O)=O,CHEMBL98997_active,ITAL,Active
+CC(C)c1ccccc1Sc4ccc(c3csc(N2CCN(C(C)=O)CC2)n3)cc4C(F)(F)F,CHEMBL362178_active,ITAL,Active
+CC(C)c1ccccc1Sc4ccc(c3coc(N2CCN(C(C)=O)CC2)n3)cc4C(F)(F)F,CHEMBL361628_active,ITAL,Active
+CC(C)c1ccccc1Sc4ccc(c3cc(N2CCN(C(C)=O)CC2)ncn3)cc4C(F)(F)F,CHEMBL182333_active,ITAL,Active
+CC(C)c1ccccc1Sc4ccc(c3ccnc(N2CCN(C(C)=O)CC2)c3)cc4C(F)(F)F,CHEMBL182738_active,ITAL,Active
+CC(=O)N5CCN(c4cc(c3ccc(Sc2ccc1OCCOc1c2)c(C(F)(F)F)c3)ccn4)CC5,CHEMBL182384_active,ITAL,Active
+CN2C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)[C@]24CN(c3ccc(C#N)cc3)C[C@H]4c5ccc(C#N)cc5,CHEMBL1096040_active,ITAL,Active
+CC(C)c1ccccc1Sc4ccc(/C=C/C(=O)N3CCN(C(=O)c2ccncc2)CC3)cc4N(=O)=O,CHEMBL100372_active,ITAL,Active
+FC(F)(F)c4c(Sc2cccc(OCc1c[nH]cn1)c2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,CHEMBL496105_active,ITAL,Active
+FC(F)(F)c4c(Sc2cccc(OCc1cccnc1)c2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,CHEMBL501166_active,ITAL,Active
+CNC(=O)[C@H](Cc2ccc1ccccc1c2)N5CCC(=O)N(Cc4cnc3ccccc3c4)[C@@H](CC(C)C)C5=O,CHEMBL446435_active,ITAL,Active
+FC(F)(F)c4c(Sc2cccc(OCc1ccccn1)c2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,CHEMBL487496_active,ITAL,Active
+CC(C)C[C@@H]5N(C(=O)Cc2cnc1ccccc1c2)[C@H](C)CCN([C@@H](Cc4ccc3ccccc3c4)C(N)=O)C5=O,CHEMBL359425_active,ITAL,Active
+CC(=O)N4CCN(C(=O)\C=C\c3ccc(Sc1cccc2ccn(C)c12)c(Cl)c3)CC4,CHEMBL19634_active,ITAL,Active
+CC(C)c1ccccc1Sc4ccc(c3cc(N2CCOCC2)ncn3)cc4C(F)(F)F,CHEMBL360082_active,ITAL,Active
+Clc5cc(Cl)cc(N4C(=O)[C@@H]3C[C@H](OCc2cccc(c1ccc(Br)cc1)c2)CN3C4=O)c5,CHEMBL183023_active,ITAL,Active
+CC(C)c1ccccc1Sc4ccc(c3cc(N2CCCC(C(O)=O)C2)ncn3)cc4C(F)(F)F,CHEMBL183247_active,ITAL,Active
+Clc2cc(/C=C/C(=O)N1CCOCC1)ccc2Sc3ccccc3CN6CCN(Cc5ccc4OCOc4c5)CC6,CHEMBL262940_active,ITAL,Active
+CC(C)c1ccccc1Sc5ccc(c4cc(N3CCC(c2nn[nH]n2)CC3)ncn4)cc5C(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]5N(C(=O)Cc2ccc1ncccc1c2)[C@H](C)CCN([C@@H](Cc4ccc3ccccc3c4)C(N)=O)C5=O,CHEMBL148363_active,ITAL,Active
+CC4(Cc1ccc(Br)cc1)C(=O)N(c2cc(Cl)cc(Cl)c2)c3nnnn34,CHEMBL187383_active,ITAL,Active
+CC(=O)N[C@@H]5CCN(c4cc(c3ccc(Sc2ccc1OCCOc1c2)c(C(F)(F)F)c3)ccn4)C5,CHEMBL183295_active,ITAL,Active
+CC(C)c1ccccc1SC3=CC=C(/C=C/C(=O)N2CCC(C(O)=O)CC2)C(F)C3F,CHEMBL336265_active,ITAL,Active
+CC(=O)N4CCN(C(=O)\C=C\c3ccc(Sc2ccc1OCOc1c2)c(Cl)c3)CC4,CHEMBL19461_active,ITAL,Active
+CC(C)c1ccccc1Sc3ccc(/C=C/C(=O)N2CC=CC2C(O)=O)cc3C(F)(F)F,CHEMBL99095_active,ITAL,Active
+OC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c2c(F)cccc2Cl,CHEMBL292064_active,ITAL,Active
+CNC(=O)[C@H](Cc2ccc1ccccc1c2)N5CCC(=O)N(c4ccc3ncccc3c4)[C@@H](CC(C)C)C5=O,CHEMBL178701_active,ITAL,Active
+Clc3ccc(Sc1ccccc1NCCCN2CCOCC2)c(Cl)c3,CHEMBL131013_active,ITAL,Active
+CC(=O)N4CCN(C(=O)\C=C\c3ccc(Sc2ccc1cc[nH]c1c2)c(Cl)c3)CC4,CHEMBL281369_active,ITAL,Active
+Clc2cc(/C=C/C(=O)N1CCOCC1)ccc2Sc3ccccc3CN4CCOCC4,CHEMBL130468_active,ITAL,Active
+CC(C)c1ccccc1Sc4ccc(c3cc(N2CC[C@@H](O)C2)ncn3)cc4C(F)(F)F,CHEMBL368031_active,ITAL,Active
+COc1ccccc1Sc4ccc(c3ccnc(N2CCCN(C(C)=O)CC2)c3)cc4C(F)(F)F,CHEMBL182952_active,ITAL,Active
+CC[C@H](C)C(=O)O[C@H]4C[C@@H](C)C=C5C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc2ccc1OCOc1c2)C(=O)O3)[C@@H]45,CHEMBL82236_active,ITAL,Active
+Clc3ccc(Sc2ccc(/C=C/C(=O)NCCCN1CCCC1=O)cc2N(=O)=O)c(Cl)c3,CHEMBL422802_active,ITAL,Active
+Clc5cc(Cl)cc(N4C(=O)[C@@H]3C[C@H](NCc2cccc(c1ccc(C#N)cc1)c2)CN3C4=O)c5,CHEMBL433558_active,ITAL,Active
+Clc2cc(/C=C/C(=O)N1CCOCC1)ccc2Sc3ccccc3NCCCN4CCOCC4,CHEMBL424446_active,ITAL,Active
+Clc2cc(/C=C/C(=O)N1CCOCC1)ccc2Sc3ccccc3/C=C/C(=O)N4CCOCC4,CHEMBL338870_active,ITAL,Active
+CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]3[C@H](O)C[C@@]4(C)[C@@H]2CC=C1[C@@H](C=C(O)C(=O)C1(C)C)[C@]2(C)C(=O)C[C@]34C,CHEMBL455056_active,ITAL,Active
+CN5CCN(c1ccccc1Sc4ccc(C2CC2C(=O)NCCCN3CCCC3=O)cc4C(F)(F)F)CC5,CHEMBL176415_active,ITAL,Active
+FC(F)(F)c4c(Sc2cccc(OCc1ccccc1)c2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,CHEMBL487291_active,ITAL,Active
+OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c3c(F)cccc3Cl,CHEMBL302644_active,ITAL,Active
+Clc5cc(Cl)cc(N4C(=O)[C@@H]3C[C@H](SCc2cccc(c1ccc(Br)cc1)c2)CN3C4=O)c5,CHEMBL182218_active,ITAL,Active
+OC(=O)C5CCN(C(=O)\C=C\c3ccc(Sc2ccc1OCCOc1c2)c4ccccc34)CC5,CHEMBL140361_active,ITAL,Active
+CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)C3[C@H](O)C[C@@]4(C)[C@@H]2CC=C1C(C[C@H](O)C(=O)C1(C)C)[C@]2(C)C(=O)C[C@]34C,CHEMBL479922_active,ITAL,Active
+CC(=O)N5CCCN(c4cc(c3ccc(Sc2ccc1OCCOc1c2)c(C(F)(F)F)c3)ccn4)CC5,CHEMBL360249_active,ITAL,Active
+Clc2cc(/C=C/C(=O)N1CCOCC1)ccc2Sc3ccccc3CN4CCN(C=O)CC4,CHEMBL128109_active,ITAL,Active
+Clc5cc(Cl)cc(N4C(=O)[C@@H]3C[C@H](Oc2ccc(c1ccc(Br)cc1)cc2)CN3C4=O)c5,CHEMBL359926_active,ITAL,Active
+FC(F)(F)c4c(Sc2cccc(OC1CCCCC1)c2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,CHEMBL524292_active,ITAL,Active
+OC(=O)[C@H](CNC(=O)C1CCCCC1)NC(=O)c4c(Cl)cc3CN(C(=O)c2ccc(Cl)cc2)CCc3c4Cl,CHEMBL1222131_active,ITAL,Active
+CCOc3c(Sc2ccc(/C=C/C(=O)N1CCN(C(C)=O)CC1)cc2Cl)cc(Cl)c4cccnc34,CHEMBL19712_active,ITAL,Active
+OCCCCCCNC(=O)\C=C\c2ccc(Sc1ccc(Cl)cc1Cl)c(Cl)c2,CHEMBL131466_active,ITAL,Active
+CC(=O)NC[C@H](NC(=O)c3c(Cl)cc2CN(C(=O)c1ccc(Cl)cc1)CCc2c3Cl)C(O)=O,CHEMBL1222024_active,ITAL,Active
+CCN(C)c3cc(c2ccc(Sc1ccccc1C(C)C)c(C(F)(F)F)c2)ncn3,CHEMBL183770_active,ITAL,Active
+CC(C)C[C@@H]4N(C(=O)Cc1ccccc1)[C@H](C)CCN([C@@H](Cc3ccc2ccccc2c3)C(N)=O)C4=O,CHEMBL357881_active,ITAL,Active
+Clc4ccc(Sc3ccc(/C=C/C(=O)N2CCN(c1ccccn1)CC2)cc3Cl)c(Cl)c4,CHEMBL129929_active,ITAL,Active
+CC(C)c1ccccc1Sc4ccc(c3cc(NCCCn2ccnc2)ncn3)cc4C(F)(F)F,CHEMBL183139_active,ITAL,Active
+CC4(Cc1ccccc1)C(=O)N(c2cc(Cl)cc(Cl)c2)c3ccccc34,CHEMBL434540_active,ITAL,Active
+CC(=O)N4CCN(C(=O)\C=C\c3ccc(Sc2cc1[nH]c(O)nc1cc2Cl)c(Cl)c3)CC4,CHEMBL281334_active,ITAL,Active
+CNC(=O)[C@H](Cc2ccc1ccccc1c2)N4CCC(=O)N(Cc3ccc(N(C)C)cc3)[C@@H](CC(C)C)C4=O,CHEMBL179286_active,ITAL,Active
+OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c5c(Cl)cc4CN(C(=O)c3ccc(Cl)cc3)CCc4c5Cl,CHEMBL1222227_active,ITAL,Active
+CNC(=O)[C@H](Cc2ccc1ccccc1c2)N5CCC(=O)N(CCc4cnc3ccccc3c4)[C@@H](CC(C)C)C5=O,CHEMBL440377_active,ITAL,Active
+Clc3ccc(Sc1ccccc1/C=C/C(=O)NCCCn2ccnc2)c(Cl)c3,CHEMBL127552_active,ITAL,Active
+CC(C)C[C@@H]4N(C(=O)Cc1ccncc1)[C@H](C)CCN([C@@H](Cc3ccc2ccccc2c3)C(N)=O)C4=O,CHEMBL356393_active,ITAL,Active

Actives/actives_table_KIF11.csv

@@ -0,0 +1,117 @@
+SMILES,Molecule Name,Target Name,Type
+CN(C)CCC[C@@]3(c1ccccc1)CN(c2cc(C)ccc2F)N=C3C(C)=O,CHEMBL247044_active,KIF11,Active
+CC(=O)C3=NN1[C@@H](COc2ccc(F)cc12)[C@@]3(CCCN4CCOCC4)c5ccccc5,CHEMBL398478_active,KIF11,Active
+N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,CHEMBL206115_active,KIF11,Active
+CC(=O)C3=NN1[C@@H](COc2ccc(F)cc12)[C@@]3(CCCN)c4ccccc4,CHEMBL250127_active,KIF11,Active
+CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(C[C@H](F)CN)c3ccccc3,CHEMBL400042_active,KIF11,Active
+CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN)c3ccccc3,CHEMBL241754_active,KIF11,Active
+CN5CCN(CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(F)cc2N3N=C4C(C)=O)CCC5=O,CHEMBL251142_active,KIF11,Active
+CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CC[C@H](F)C3)c4ccccc4,CHEMBL240704_active,KIF11,Active
+CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CC4CCC3C4)c5ccccc5,CHEMBL398396_active,KIF11,Active
+CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3C[C@H]4C[C@@H]3CO4)c5ccccc5,CHEMBL240497_active,KIF11,Active
+CC(=O)N5CCN(CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(Cl)cc2N3N=C4C(C)=O)CC5,CHEMBL250126_active,KIF11,Active
+CC(=O)C3=NN1[C@@H](COc2ccc(C)cc12)[C@@]3(CCCN4CCOCC4)c5ccccc5,CHEMBL399378_active,KIF11,Active
+CN(C)CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(Cl)cc2N3N=C4C(C)=O,CHEMBL429553_active,KIF11,Active
+CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)c(F)c1)c3nc2cc(Cl)ccc2c(=O)n3Cc4ccccc4,CHEMBL436624_active,KIF11,Active
+CCCC(=O)N3CCc1c([nH]c2ccc(C)cc12)C3c4c[nH]c5ccccc45,CHEMBL1163881_active,KIF11,Active
+CC(C)[C@H](N)C(=O)N2CC(c1cc(F)ccc1F)=C[C@H]2c3cccc(O)c3,CHEMBL381526_active,KIF11,Active
+CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CC4CC3CO4)c5ccccc5,CHEMBL246603_active,KIF11,Active
+CC(C)(C)[C@H](O)C(=O)N2CC(c1cc(F)ccc1F)=C[C@H]2c3cccc(O)c3,CHEMBL262736_active,KIF11,Active
+CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CCCC3)c4ccccc4,CHEMBL427688_active,KIF11,Active
+CN(C)CCC[C@@]3(c1ccccc1)CC(c2cc(F)ccc2F)=NN3C(C)=O,CHEMBL392148_active,KIF11,Active
+CC(=O)C3=NN1[C@@H](COc2ccc(F)cc12)[C@@]3(CCCN4CCNC(=O)CC4)c5ccccc5,CHEMBL438876_active,KIF11,Active
+CC(=O)N5CCN(CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(F)cc2N3N=C4C(C)=O)CC5,CHEMBL250125_active,KIF11,Active
+CN(C)CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(F)cc2N3N=C4C(C)=O,CHEMBL250328_active,KIF11,Active
+CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CC(F)C3)c4ccccc4,CHEMBL240498_active,KIF11,Active
+CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CCOCC3)c4ccccc4,CHEMBL239415_active,KIF11,Active
+CC(=O)C3=NN1[C@@H](COc2ccc(Cl)cc12)C3(CCCN4CCOCC4)c5ccccc5,CHEMBL250533_active,KIF11,Active
+FC(F)(F)c3ccc(c2ccc1NC(=O)CCc1c2)cc3,CHEMBL1222153_active,KIF11,Active
+N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,CHEMBL204459_active,KIF11,Active
+CC(=O)N4CCN(CCCC3(c1ccccc1)CN(c2cc(C)ccc2F)N=C3C(C)=O)CC4,CHEMBL443490_active,KIF11,Active
+CC(C)c4ccc3N[C@@H](c1ccccc1)[C@@H]2CC[C@H](CNS(=O)(=O)CCCN(C)C)O[C@@H]2c3c4,CHEMBL1084143_active,KIF11,Active
+CN(C)CCS(=O)(=O)NC[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2c(F)cc(Cl)cc2[C@H]3O4,CHEMBL1096003_active,KIF11,Active
+CN(C)CCCC3(c1ccccc1)CN(c2cc(F)ccc2F)N=C3C(C)=O,CHEMBL246604_active,KIF11,Active
+CN(C)C(=O)N2CC(c1cc(F)ccc1F)=C[C@@]2(CCCN)c3ccccc3,CHEMBL395332_active,KIF11,Active
+CN(C1CCNCC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,CHEMBL205437_active,KIF11,Active
+CC(=O)N4CCN(CCC[C@@]3(c1ccccc1)CC(c2cc(F)ccc2F)=NN3C(C)=O)CC4,CHEMBL239414_active,KIF11,Active
+O[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,CHEMBL377596_active,KIF11,Active
+CC(=O)N4CCN(CCC[C@@]3(c1ccccc1)CN(c2cc(F)ccc2F)N=C3C(C)=O)CC4,CHEMBL249882_active,KIF11,Active
+CNC[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2c(F)cc(Br)cc2[C@H]3O4,CHEMBL1082248_active,KIF11,Active
+NS(=O)(=O)Nc2ccc(c1ccc(C(F)(F)F)cc1)cc2F,CHEMBL243669_active,KIF11,Active
+CC(=O)N4CCN(CCCC3(c1ccccc1)CN(c2cc(F)ccc2F)N=C3C(C)=O)CC4,CHEMBL248400_active,KIF11,Active
+CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CCCC3)c4ccccc4,CHEMBL246422_active,KIF11,Active
+CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CCC(F)(F)C3)c4ccccc4,CHEMBL400041_active,KIF11,Active
+CN(CCCC3(c1ccccc1)CN(c2cc(F)ccc2F)N=C3C(C)=O)Cc4cc(C)no4,CHEMBL246000_active,KIF11,Active
+CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CCOCC3)c4ccccc4,CHEMBL246001_active,KIF11,Active
+CC(=O)C3=NN1[C@@H](COc2ccc(F)cc12)[C@@]3(CCCN4CCNCC4)c5ccccc5,CHEMBL401476_active,KIF11,Active
+CNC[C@H]4CC[C@H]3[C@H](c1cccs1)Nc2ccc(C(C)(C)C)cc2[C@H]3O4,CHEMBL1077227_active,KIF11,Active
+CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CC(F)C3)c4ccccc4,CHEMBL248244_active,KIF11,Active
+CN(C1CCNCC1)C(=O)N3CC(c2cc(F)ccc2F)=CC3c4cccc(O)c4,CHEMBL206249_active,KIF11,Active
+FC(F)(F)c5ccc4N[C@@H](c1ccccc1)[C@@H]3CC[C@H](Cn2cncn2)O[C@@H]3c4c5,CHEMBL1093088_active,KIF11,Active
+NS(=O)(=O)Nc2ccc(c1ccc(C(F)(F)F)cc1)cc2,CHEMBL390629_active,KIF11,Active
+NCCN3CCc1c([nH]c2ccc(Cl)cc12)C3c4cccc(O)c4,CHEMBL1163678_active,KIF11,Active
+NC(=O)Nc2ccc(c1ccc(C(F)(F)F)cc1)cc2F,CHEMBL243668_active,KIF11,Active
+CCc4ccc3[nH]c2C(c1cccc(O)c1)N(C(=O)CCN)CCc2c3c4,CHEMBL590124_active,KIF11,Active
+CNC[C@H]5CC[C@H]4[C@H](c1ccccc1)Nc3ccc(C2CC2)cc3[C@H]4O5,CHEMBL1083836_active,KIF11,Active
+CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CCS(=O)(=O)CC3)c4ccccc4,CHEMBL401006_active,KIF11,Active
+NCCN(C[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2ccc(C(F)(F)F)cc2[C@H]3O4)c5ccccc5,CHEMBL1093087_active,KIF11,Active
+Cc4ccc3[nH]c2C(c1cccc(O)c1)N(C(=O)CCN)CCc2c3c4,CHEMBL590123_active,KIF11,Active
+CC(C)(C)c4ccc3N[C@@H](c1cccs1)[C@@H]2CCCO[C@@H]2c3c4,CHEMBL1078998_active,KIF11,Active
+NCCCC3(c1ccccc1)CC(c2cc(F)ccc2F)=NN3C(=O)N4CCCC4,CHEMBL382790_active,KIF11,Active
+NS(=O)(=O)Nc3ccc(c2ccc1OC(F)(F)Oc1c2)cc3,CHEMBL242181_active,KIF11,Active
+NS(=O)(=O)Nc2ccc(c1ccc(C(F)(F)F)c(F)c1)cn2,CHEMBL470767_active,KIF11,Active
+NCCC(=O)N3CCc1c([nH]c2ccc(Cl)cc12)C3c4c[nH]c5ccccc45,CHEMBL1164477_active,KIF11,Active
+CCC(N(CCCN(C)C)C(=O)c1ccc(Br)cc1)c3nc2cc(Cl)ccc2c(=O)n3Cc4ccccc4,CHEMBL1164552_active,KIF11,Active
+CN(C1CCN(C(C)=O)CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,CHEMBL208422_active,KIF11,Active
+Cc5ccc4[nH]c3C(c1cccc(O)c1)N(C(=O)c2ccc(N)cc2)CCc3c4c5,CHEMBL1163584_active,KIF11,Active
+CC(=O)N3CCc1c([nH]c2ccc(C)cc12)C3c4c[nH]c5ccccc45,CHEMBL1164373_active,KIF11,Active
+NCCCC3(c1ccccc1)CC(c2cc(F)ccc2F)=NN3C(=O)N4CCC4,CHEMBL210264_active,KIF11,Active
+Cc5ccc(C(=O)N(CCCN)C(C1CC1)c3nn2c(Cl)ccc2c(=O)n3Cc4ccccc4)cc5,CHEMBL213184_active,KIF11,Active
+CCC(N(CCCN)C(=O)c1ccc(C)cc1)c3nn2c(Cl)ccc2c(=O)n3Cc4ccccc4,CHEMBL213686_active,KIF11,Active
+CCC(N(CCCN)C(=O)c1ccc(Cl)cc1)c3nn2c(Cl)ccc2c(=O)n3Cc4ccccc4,CHEMBL209815_active,KIF11,Active
+Cc5ccc(C(=O)N(CCN)C[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2ccc(C(F)(F)F)cc2[C@H]3O4)cc5,CHEMBL1084431_active,KIF11,Active
+NS(=O)(=O)Nc3ccc(c2ccc1OC(F)(F)C(F)(F)Oc1c2)cc3,CHEMBL397673_active,KIF11,Active
+CCC(N(CCCN)C(=O)c1ccc(C)cc1)c3nn2ccc(Cl)c2c(=O)n3Cc4ccccc4,CHEMBL535161_active,KIF11,Active
+Nc5ccc(C(=O)N3CCc1c([nH]c2ccc(Cl)cc12)C3c4cccc(O)c4)cc5,CHEMBL1164476_active,KIF11,Active
+NCCCC3(c1ccccc1)CC(c2cc(F)ccc2F)=NN3C(=O)N4CCCCC4,CHEMBL381985_active,KIF11,Active
+NCCCCCN5C(=O)[C@@H]4Cc1c([nH]c2ccccc12)[C@@H](c3cccc(O)c3)N4C5=O,CHEMBL399296_active,KIF11,Active
+CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNCc3ccccc3)c4ccccc4,CHEMBL207993_active,KIF11,Active
+Cc5ccc4[nH]c3C(c1cccc(O)c1)N(C(=O)CCN2CCCCC2)CCc3c4c5,CHEMBL594458_active,KIF11,Active
+Cc5ccc(C(=O)N(CCCN)C(C1CC1)c3nn2ccc(Cl)c2c(=O)n3Cc4ccccc4)cc5,CHEMBL380294_active,KIF11,Active
+CCN(CC)C(=O)c3c(NC(=O)c1cccs1)sc2CCC(C)Cc23,CHEMBL388313_active,KIF11,Active
+CN3C(C)=C(C(=O)c1ccccc1)[C@@H](c2cccc(O)c2)NC3=S,CHEMBL522806_active,KIF11,Active
+CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCN3CC4CC3C=C4)c5ccccc5,CHEMBL378497_active,KIF11,Active
+CC(C)(C)c4ccc3N[C@@H](c1ccsc1)[C@@H]2CCCO[C@@H]2c3c4,CHEMBL1084115_active,KIF11,Active
+NCCCC3(c1ccccc1)CC(c2cc(F)ccc2F)=NN3C(=O)N4CCOCC4,CHEMBL210741_active,KIF11,Active
+N[C@@H](CSC(c1ccccc1)(c2ccccc2)c3ccccc3)C(O)=O,CHEMBL392695_active,KIF11,Active
+COc3ccc(C(SC[C@H](N)C(O)=O)(c1ccccc1)c2ccccc2)cc3,CHEMBL392369_active,KIF11,Active
+CC1(C)CC(=O)C2=C(C1)NC(=S)NC2c3cccc(O)c3,CHEMBL394880_active,KIF11,Active
+CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@H]2c3cccc(O)c3,CHEMBL1213955_active,KIF11,Active
+N[C@@H](CSC(c1ccccc1)(c2ccccc2)c3ccc(C(F)(F)F)cc3)C(O)=O,CHEMBL232133_active,KIF11,Active
+NCCC(=O)N3CCc1c([nH]c2ccc(Cl)cc12)C3C4CCCCC4,CHEMBL591330_active,KIF11,Active
+CC(C)(C)c3ccc2[nH]c1ccccc1c2c3,CHEMBL1170621_active,KIF11,Active
+FC(F)(F)c1ccc3c(c1)[nH]c2ccccc23,CHEMBL1173704_active,KIF11,Active
+CC(C)(C)c4ccc3N[C@@H](c1ccc(Cl)s1)[C@@H]2CCCO[C@@H]2c3c4,CHEMBL1084116_active,KIF11,Active
+CC(C)(C)c1ccc3c(c1)[nH]c2ccccc23,CHEMBL1173703_active,KIF11,Active
+CN(C)C(=O)N3CC(c1cccc(O)c1)c2ccc(C)c(C)c2C3,CHEMBL380367_active,KIF11,Active
+CN(C)C(=O)N3CC(c1cccc(O)c1)c2ccc(I)cc2C3,CHEMBL382364_active,KIF11,Active
+NS(=O)(=O)Nc3ccc(c2ccc1OC(F)(F)OC(F)(F)c1c2)cc3,CHEMBL244329_active,KIF11,Active
+NC(=O)Nc3ccc(c2ccc(C1(C(F)(F)F)N=N1)cc2)cc3,CHEMBL1222255_active,KIF11,Active
+CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3ccccn3)c4ccccc4,CHEMBL425420_active,KIF11,Active
+CC(C)(C)c2cccc(c1ccncc1)c2,CHEMBL449439_active,KIF11,Active
+CCN(CC)C(=O)c3c(NC(=O)c1cccs1)sc2CCCCc23,CHEMBL228369_active,KIF11,Active
+CC3(C)Oc2ccc(c1ccc(NS(N)(=O)=O)cc1)cc2O3,CHEMBL242182_active,KIF11,Active
+CN3C(C)=C(C(=O)c1ccccc1)[C@H](c2cccc(O)c2)NC3=S,CHEMBL491384_active,KIF11,Active
+CSc4ccc(Nc2nc1cc(C(N)=O)ccc1n2Cc3ccccc3C(F)(F)F)cc4,CHEMBL561696_active,KIF11,Active
+CC(C)(C)c4ccc3N[C@@H](c1nccs1)[C@@H]2CCCO[C@@H]2c3c4,CHEMBL1084391_active,KIF11,Active
+O=C(Nc2sc1CCCCc1c2C(=O)N3CCCCC3)c4cccs4,CHEMBL390303_active,KIF11,Active
+CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3ncc[nH]3)c4ccccc4,CHEMBL209310_active,KIF11,Active
+CN(C)C(=O)N4CC(c1cccc(O)c1)c3ccc2CCOc2c3C4,CHEMBL381794_active,KIF11,Active
+CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3c[nH]cn3)c4ccccc4,CHEMBL208864_active,KIF11,Active
+NS(=O)(=O)Nc2ccc(c1ccc(C(F)(F)F)cn1)cc2,CHEMBL470776_active,KIF11,Active
+Oc5cccc(C2N(Cc1ccccc1)CCc3c2[nH]c4ccc(Cl)cc34)c5,CHEMBL1163892_active,KIF11,Active
+CCCCN5C(=O)[C@@H]4Cc1c([nH]c2ccccc12)[C@@H](c3cccc(O)c3)N4C5=O,CHEMBL252340_active,KIF11,Active
+Oc5cccc(C2N(C(=O)CC1CCNCC1)CCc3c2[nH]c4ccc(Cl)cc34)c5,CHEMBL590855_active,KIF11,Active
+CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3ccccc3)c4ccccc4,CHEMBL208346_active,KIF11,Active
+CN5CCCC(C(=O)N3CCc1c([nH]c2ccc(C)cc12)C3c4cccc(O)c4)C5,CHEMBL594459_active,KIF11,Active
+Cc5ccc(C(=O)N(CCC(N)=O)C(C1CC1)c3nn2c(Cl)ccc2c(=O)n3Cc4ccccc4)cc5,CHEMBL380186_active,KIF11,Active

Actives/actives_table_MK14.csv

@@ -0,0 +1,579 @@
+SMILES,Molecule Name,Target Name,Type
+Cc5ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(OCCN2CCOCC2)c4ccccc34)cc5,CHEMBL103667_active,MK14,Active
+CNc2nc(Nc1cc(C(=O)NOC)ccc1C)c(C#N)c(N(C)CC(C)(C)C)n2,CHEMBL194813_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c5ccc4c(c3ccccc3F)nncc4c5,CHEMBL1088796_active,MK14,Active
+CONC(=O)c3ccc(C)c(Nc2nc(N1CCCN(C)CC1)nc(N(C)CC(C)(C)C)c2C#N)c3,CHEMBL196741_active,MK14,Active
+CC(C)Nc3nc(N)nc(Nc2cc(C(=O)Nc1ccon1)ccc2C)c3C#N,CHEMBL197206_active,MK14,Active
+Cc5ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(OCCn2ccnc2)c4ccccc34)cc5,CHEMBL336001_active,MK14,Active
+CC(C)(C)N5CCC(c4cc(c1ccc(F)cc1F)c3ccc(=O)n(c2c(Cl)cccc2Cl)c3c4)CC5,CHEMBL199679_active,MK14,Active
+Cc5ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(OCCc2ccncc2)c4ccccc34)cc5,CHEMBL143134_active,MK14,Active
+Fc5ccc(c4cc(C1CCNCC1)cc3N(c2c(Cl)cccc2Cl)C(=O)NCc34)c(Cl)c5,CHEMBL328614_active,MK14,Active
+Clc1ccccc1c5cc(CN2CCNCC2)cc4N(c3c(Cl)cccc3Cl)C(=O)NCc45,CHEMBL97227_active,MK14,Active
+Fc5ccc(c4cc(OC1CCNCC1)cc3N(c2c(Cl)cccc2Cl)C(=O)NCc34)c(Cl)c5,CHEMBL327959_active,MK14,Active
+C[C@H](Nc4cc(c3c(c1cccc(C(F)(F)F)c1)nc(C2CCNCC2)n3C)ccn4)c5ccccc5,CHEMBL303144_active,MK14,Active
+C[C@H](Nc4nccc(c3c(c1cccc(C(F)(F)F)c1)nc(C2CCNCC2)n3C)n4)c5ccccc5,CHEMBL305178_active,MK14,Active
+CC(C)(N)C(=O)NCCOc4cc(c1ccccc1Cl)c3ccc(=O)n(c2c(Cl)cccc2Cl)c3c4,CHEMBL270004_active,MK14,Active
+C[C@H](Nc4nccc(c2cc(C1CCNCC1)nnc2c3cccc(C(F)(F)F)c3)n4)c5ccccc5,CHEMBL545353_active,MK14,Active
+Cc2ccc(C(=O)Nc1ccon1)cc2Nc4nc(N)nc(NC3CCCC3)c4C#N,CHEMBL197351_active,MK14,Active
+Cc5ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(OCCN2CCOCC2)c4ccccc34)cn5,CHEMBL104991_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c5cc4cnn(c3ccccc3F)c4n(C)c5=O,CHEMBL1092013_active,MK14,Active
+Clc1ccccc1c4nc(NC2CCNCC2)cc5n(c3c(Cl)cccc3Cl)c(=O)ccc45,CHEMBL357598_active,MK14,Active
+CN(C)C(=O)C5(C)COC(c4nc(c1ccc(F)cc1)c(c3ccnc(NCC2CC2)n3)[nH]4)OC5,CHEMBL69319_active,MK14,Active
+Cc2ccc(C(=O)Nc1ccon1)cc2Nc4ncnc5n(c3ccccc3)ncc45,CHEMBL259922_active,MK14,Active
+CC[C@H](C)Nc3nncc4cc(c1c(C)ccc2c(NC)noc12)ccc34,CHEMBL522689_active,MK14,Active
+CNc4noc5c(c3ccc2c(N1CCOC[C@@H]1C)nncc2c3)c(Cl)ccc45,CHEMBL495118_active,MK14,Active
+CC5(C)CC(c4cc(c1ccc(F)cc1Cl)c3ccc(=O)n(c2c(Cl)cccc2Cl)c3c4)=CC(C)(C)N5,CHEMBL369989_active,MK14,Active
+CC(C1CC1)N6CCC(c5cc3N(c2c(Cl)cccc2Cl)C(=O)NCc3c(c4ccc(F)cc4Cl)c5)CC6,CHEMBL318934_active,MK14,Active
+CC(C)(C)N5CCC(c4cc2n(c1c(Cl)cccc1Cl)c(=O)ccc2c(c3ccc(F)cc3Cl)n4)CC5,CHEMBL199291_active,MK14,Active
+Cc5ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(OCCN2CCS(=O)CC2)c4ccccc34)cc5,CHEMBL142115_active,MK14,Active
+CN1C6CCC1CC(Nc5cc3n(c2c(Cl)cccc2Cl)c(=O)ccc3c(c4ccccc4Cl)n5)C6,CHEMBL142697_active,MK14,Active
+CN1C6CCC1CC(Nc5cc3N(c2c(Cl)cccc2Cl)C(=O)NCc3c(c4ccccc4Cl)c5)C6,CHEMBL142187_active,MK14,Active
+C[C@H](Nc4nccc(c2c(c1ccc(F)cc1)c(=O)n3CCCn23)n4)c5ccccc5,CHEMBL92082_active,MK14,Active
+Fc6ccc(c5cc(C2CCN(C1CCC1)CC2)cc4N(c3c(Cl)cccc3Cl)C(=O)NCc45)c(Cl)c6,CHEMBL419140_active,MK14,Active
+CONC(=O)c4ccc(C)c(Nc2ncnn3cc(C(=O)NCc1ccccc1)c(C)c23)c4,CHEMBL437971_active,MK14,Active
+COc1ccccc1c4nnc5ccc(c2ocnc2c3ccc(F)cc3)cn45,CHEMBL378919_active,MK14,Active
+Cc1ccccc1c5nncc6cc(c3c(C)ccc4c(NC2CC2)noc34)ccc56,CHEMBL495084_active,MK14,Active
+CONC(=O)c3ccc(C)c(Nc2ncnc(NC1CCCC1)c2C#N)c3,CHEMBL274257_active,MK14,Active
+CCNC(=O)c5cn4ncnc(Nc3cc(NC(=O)c2cc(F)cc(N1CCOCC1)c2)ccc3C)c4c5C,CHEMBL262592_active,MK14,Active
+C[C@H](NC(=O)c5cn4ncnc(Nc3cc(NC(=O)c2ccnc(N1CCOCC1)c2)ccc3C)c4c5C)c6ccccc6,CHEMBL258895_active,MK14,Active
+Fc6ccc(c4cc(C1CC2CCC(C1)N2)cc5n(c3c(Cl)cccc3Cl)c(=O)ccc45)c(Cl)c6,CHEMBL199701_active,MK14,Active
+C[C@H](NC(=O)c5cn4ncnc(Nc3cc(NC(=O)c2cccc(N1CCOCC1)c2)ccc3C)c4c5C)c6ccccc6,CHEMBL408150_active,MK14,Active
+C[C@H]3CN(C(=O)c2cc1c(C(=O)C(=O)N(C)C)cn(C)c1cc2Cl)[C@H](C)CN3Cc4ccc(F)cc4,CHEMBL514201_active,MK14,Active
+Clc1ccccc1c5cc(NC2CCNCC2)cc4N(c3c(Cl)cccc3Cl)C(=O)NCc45,CHEMBL327987_active,MK14,Active
+COC[C@H](C)Nc4cc(c2c(c1ccccc1)nc3nc(N)ccn23)ccn4,CHEMBL119595_active,MK14,Active
+CN(C)CCN5CCN(c4nc2N(c1c(Cl)cccc1Cl)C(=O)NCc2c(c3ccccc3Cl)n4)CC5,CHEMBL211795_active,MK14,Active
+CN1C6CCC1CC(Nc5nc3N(c2c(Cl)cccc2Cl)C(=O)NCc3c(c4ccccc4Cl)n5)C6,CHEMBL212803_active,MK14,Active
+CC(C)Nc4nncc5cc(c2c(C)ccc3c(NC1CC1)noc23)ccc45,CHEMBL495492_active,MK14,Active
+CNc4cc2n(c1c(F)cccc1F)c(=O)ccc2c(c3ccc(F)cc3F)n4,CHEMBL219796_active,MK14,Active
+Cc5ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(OCCc2cccnc2)c4ccccc34)cc5,CHEMBL343227_active,MK14,Active
+Fc6ccc(Sc3nc2CNC(=O)N(c1c(Cl)cccc1Cl)c2cc3N4CC5CC4CN5)c(F)c6,CHEMBL96305_active,MK14,Active
+CN(C)CCN5CCN(c3cc2N(c1c(Cl)cccc1Cl)C(=O)NCc2nc3Sc4ccc(F)cc4F)CC5,CHEMBL92814_active,MK14,Active
+COc1ccc(C#CCN(C)C)cc1c3[nH]nc4nc(Nc2ccc(F)cc2F)ncc34,CHEMBL199986_active,MK14,Active
+C[C@H](Nc4nccc(c2cc(N1CCNCC1)nnc2c3cccc(C(F)(F)F)c3)n4)c5ccccc5,CHEMBL161276_active,MK14,Active
+C[C@H](Nc4nccc(c2c(c1ccccc1)nc3nc(N)ccn23)n4)c5ccccc5,CHEMBL331252_active,MK14,Active
+Fc6ccc(c5cc(C2CCN(CC1CCC1)CC2)cc4N(c3c(Cl)cccc3Cl)C(=O)NCc45)c(Cl)c6,CHEMBL264627_active,MK14,Active
+CC(C)Oc3nncc4cc(c2cc(C(=O)NC1CC1)ccc2C)ccc34,CHEMBL493670_active,MK14,Active
+CC(C)Oc3cncc4cc(c2cc(C(=O)NC1CC1)ccc2C)ccc34,CHEMBL492266_active,MK14,Active
+CC(C)N5CCC(Nc4nc2N(c1c(Cl)cccc1Cl)C(=O)NCc2c(c3ccccc3Cl)n4)CC5,CHEMBL377979_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(NC1CCC1)c2)cc3c5ccc(C(=O)NCC4CC4)cc5,CHEMBL477190_active,MK14,Active
+COc2ccc(C(=O)NC1CCOCC1)cc2c4[nH]nc5nc(Nc3ccc(F)cc3F)ccc45,CHEMBL200040_active,MK14,Active
+COc2ccc(C(=O)NN1CCOCC1)cc2c4n[nH]c5nc(Nc3ccc(F)cc3F)ccc45,CHEMBL512255_active,MK14,Active
+CC5(c3nnc4ccc(c1ocnc1c2ccc(F)cc2F)cn34)CC5,CHEMBL211628_active,MK14,Active
+C[C@H]1COCCN1c5nncc6cc(c3c(C)ccc4c(NC2CC2)noc34)ccc56,CHEMBL522877_active,MK14,Active
+O=C2CCc1ccccc1N2,CHEMBL388582_active,MK14,Active
+Fc5ccc(c4cc(C1CCNCC1)cc3N(c2c(Cl)cccc2Cl)C(=O)CCc34)c(F)c5,CHEMBL564912_active,MK14,Active
+Clc1ccccc1c4cc(OCCNC(=O)[C@@H]2CCCN2)cc5n(c3c(Cl)cccc3Cl)c(=O)ccc45,CHEMBL409901_active,MK14,Active
+CC(C)(C)N5CCC(Oc4cc(c1ccc(F)cc1F)c3ccc(=O)n(c2c(Cl)cccc2Cl)c3c4)CC5,CHEMBL199435_active,MK14,Active
+Fc4ccc(Sc3ccc2c(c1c(Cl)cccc1Cl)c(=O)ncn2n3)c(F)c4,CHEMBL119385_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,CHEMBL485286_active,MK14,Active
+CC(C)(C)CNc4nc2N(c1c(Cl)cccc1Cl)C(=O)NCc2c(c3ccccc3Cl)n4,CHEMBL214138_active,MK14,Active
+C[C@H]1CN(C(C)=O)CCN1c5nncc6cc(c3c(C)ccc4c(NC2CC2)noc34)ccc56,CHEMBL495290_active,MK14,Active
+COc2ccc(C#CCN1CCN(C)CC1)cc2c4[nH]nc5nc(Nc3ccc(F)cc3F)ncc45,CHEMBL199993_active,MK14,Active
+CC(C)n3nnc4ccc(c1ocnc1c2ccc(F)cc2)cc34,CHEMBL196210_active,MK14,Active
+CCOC(=O)c3cn2ncnc(Nc1cc(C(=O)NOC)ccc1C)c2c3C,CHEMBL402489_active,MK14,Active
+CN5CCN(c4ccc(Nc3ncc(NC(=O)c2cc(NC(=O)c1ccccc1)ccc2C)cn3)cc4)CC5,CHEMBL271760_active,MK14,Active
+CNc4ncc3cc(c2cc(NC(=O)c1cccc(C(F)(F)F)c1)ccc2C)ccc3n4,CHEMBL212128_active,MK14,Active
+Nc5cc(OCc1ccccc1)c4c(c2ccncc2)c(c3ccc(F)cc3)[nH]c4n5,CHEMBL325211_active,MK14,Active
+C[C@H](Nc4cc(c2c(c1ccccc1)nc3nc(N)ccn23)ccn4)c5ccccc5,CHEMBL333923_active,MK14,Active
+Cc4ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc2cccc3ccccc23)cc4,CHEMBL420047_active,MK14,Active
+C[C@H](O)CNc4cc(c2[nH]c1cccnc1c2c3ccc(F)cc3)ccn4,CHEMBL142425_active,MK14,Active
+COC(=O)c4cc2N(c1c(Cl)cccc1Cl)C(=O)NCc2c(c3ccccc3Cl)c4,CHEMBL94556_active,MK14,Active
+COc4c(NC(=O)C(=O)c2ccc(Nc1ccncn1)c3ccccc23)cc(C(C)(C)C)cc4NS(C)(=O)=O,CHEMBL1208890_active,MK14,Active
+Cn4c(=O)cc(Nc2cc(C(=O)NC1CC1)ccc2Cl)c5cnn(c3ccc(F)cc3F)c45,CHEMBL558448_active,MK14,Active
+Cc2ccc(C(=O)Nc1ccon1)cc2c5cc4cnn(c3c(F)cccc3F)c4n(C)c5=O,CHEMBL1092012_active,MK14,Active
+FC(F)(F)c4cc(NC(=O)Nc2ccc(OCCN1CCOCC1)c3ccccc23)ccc4Cl,CHEMBL1213925_active,MK14,Active
+CNC(=O)c4cc(Oc3ccc(NC(=O)Nc1cc(C(C)(C)C)nn1c2ccc(C)cc2)cc3)ccn4,CHEMBL1213974_active,MK14,Active
+Fc6ccc(c5cc(C2CCN(C1CC1)CC2)cc4N(c3c(Cl)cccc3Cl)C(=O)NCc45)c(Cl)c6,CHEMBL96565_active,MK14,Active
+Fc5ccc(c4cc(C(=O)N1CCNCC1)cc3N(c2c(Cl)cccc2Cl)C(=O)NCc34)c(Cl)c5,CHEMBL96225_active,MK14,Active
+Cc5nc(c4ccc(c3cc(NC(=O)c2ccnc(N1CCCC1)c2)ccc3C)cc4)no5,CHEMBL521722_active,MK14,Active
+C[C@H]1COCCN1c4nncc5cc(c3cc(C(=O)NC2CC2)ccc3C)ccc45,CHEMBL494469_active,MK14,Active
+CC5(c3nnc4ccc(c1ocnc1c2ccc(F)cc2F)cn34)CCC5,CHEMBL384795_active,MK14,Active
+CC(C)(C)c3nnc4ccc(c1ocnc1c2ccc(F)cc2F)cn34,CHEMBL212382_active,MK14,Active
+CONC(=O)c4ccc(C)c(Nc2cc(=O)n(C)c3n(c1ccc(F)cc1F)ncc23)c4,CHEMBL563097_active,MK14,Active
+Fc7ccc(Sc3nc2CNC(=O)N(c1c(Cl)cccc1Cl)c2cc3N4CC5CC4CN5CC6CC6)c(F)c7,CHEMBL92648_active,MK14,Active
+Cc5ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(CCCN2CCOCC2)c4ccccc34)cc5,CHEMBL320950_active,MK14,Active
+CONC(=O)c4ccc(C)c(Nc2ncnn3cc(C(=O)NCc1ccccn1)c(C)c23)c4,CHEMBL252533_active,MK14,Active
+Clc1ccccc1c6nc(NC2CN3CCC2CC3)nc5N(c4c(Cl)cccc4Cl)C(=O)NCc56,CHEMBL212091_active,MK14,Active
+Cn2c(=O)c(Oc1ccc(F)cc1F)cc3cnc(NC(CCO)CCO)nc23,CHEMBL1090089_active,MK14,Active
+C[C@H](Nc3nccc(c1cc(N(C)CCN(C)C)nnc1c2cccc(C(F)(F)F)c2)n3)c4ccccc4,CHEMBL161477_active,MK14,Active
+Clc1ccccc1c5cc(N2CCNCC2)cc4N(c3c(Cl)cccc3Cl)C(=O)NCc45,CHEMBL96487_active,MK14,Active
+Fc5ccc(c2ncn(C1CCNCC1)c2c4ccnc(Nc3ccccc3)n4)cc5,CHEMBL97550_active,MK14,Active
+Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,CHEMBL485285_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2Oc4cc(=O)n(C)c5n(c3c(F)cccc3F)ncc45,CHEMBL560730_active,MK14,Active
+Fc1cccc(F)c1n4ncc5c(Nc3cc(C(=O)NC2CC2)ccc3Cl)nncc45,CHEMBL1082158_active,MK14,Active
+Fc4ccc(c2cccc3c(c1c(F)cc(C#N)cc1F)c(=O)ccn23)c(F)c4,CHEMBL1098525_active,MK14,Active
+COc5cccc(COc3cc(N)[nH]c4nc(c1ccc(F)cc1)c(c2ccncc2)c34)c5,CHEMBL113851_active,MK14,Active
+CCn1nccc1NC(=O)c3ccc(C)c(Nc2nc(N)nc(NC(C)C)c2C#N)c3,CHEMBL370783_active,MK14,Active
+OC5CCC(n2cnc(c1ccc(F)cc1)c2c4ccnc(Nc3ccccc3)n4)CC5,CHEMBL408876_active,MK14,Active
+NC5(C(=O)NCCOc4cc(c1ccccc1Cl)c3ccc(=O)n(c2c(Cl)cccc2Cl)c3c4)CC5,CHEMBL270611_active,MK14,Active
+Cc1ccc(C(N)=O)cc1c4cc3cnn(c2c(F)cccc2F)c3n(C)c4=O,CHEMBL1091930_active,MK14,Active
+CC[C@@H](C)Nc4nc3ccc(c1[nH]cnc1c2ccccc2F)cc3s4,CHEMBL439238_active,MK14,Active
+Cc3ccc(NC(=O)c2cccc(c1ccoc1)c2)cc3c5ccc(C(=O)NCC4CC4)cc5,CHEMBL476996_active,MK14,Active
+Cc5nnc(c4ccc(c3cc(NC(=O)c2ccnc(N1CCCC1)c2)ccc3C)c(C)c4)o5,CHEMBL495729_active,MK14,Active
+COc1ccc(C(C)(C)C)cc1NC(=O)Nc4ccc(c3ccc(CN2CCOCC2)nc3)c5ccccc45,CHEMBL523978_active,MK14,Active
+N[C@H](CNc4cc(c1ccncc1)c(c2cccc3ccccc23)nn4)Cc5ccc(F)cc5,CHEMBL372301_active,MK14,Active
+CC6(c5cc(NC(=O)Nc2ccc(OCCN1CCOCC1)c3ccccc23)n(c4ccccc4)n5)CCCCC6,CHEMBL348228_active,MK14,Active
+CCn1nccc1NC(=O)c4ccc(C)c(Nc3nc(N)nc(NC2CCCC2)c3C#N)c4,CHEMBL198872_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c5ccc4c(NCCN3CCOCC3)nncc4c5,CHEMBL494270_active,MK14,Active
+Clc1ccccc1c6nc(N3CCc2n[nH]cc2C3)nc5N(c4c(Cl)cccc4Cl)C(=O)NCc56,CHEMBL213986_active,MK14,Active
+Cc2ccc(C(=O)Nc1cccc(C(C)(C)C)c1)cc2c4ccc(C(=O)NCC3CC3)cc4,CHEMBL515466_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c5ccc(C(=O)NCC4CC4)cc5,CHEMBL477182_active,MK14,Active
+Fc5ccc(Sc3nc2CNC(=O)N(c1c(Cl)cccc1Cl)c2cc3N4CCOCC4)c(F)c5,CHEMBL329635_active,MK14,Active
+Cc3cccc(n1nc(C(C)(C)C)cc1NC(=O)Nc2ccccc2)c3,CHEMBL84777_active,MK14,Active
+CC[C@H](C)Nc4nccc(c2c(c1ccc(F)cc1)c(=O)n3CCCn23)n4,CHEMBL330282_active,MK14,Active
+CN6CCN(C(=O)C5(C)COC(c4nc(c1ccc(F)cc1)c(c3ccnc(NCC2CC2)n3)[nH]4)OC5)CC6,CHEMBL70053_active,MK14,Active
+Cc1cc(F)ccc1c3cc(N(C(N)=O)c2c(Cl)cccc2Cl)ccc3CO,CHEMBL62794_active,MK14,Active
+CCNC(=O)c5cn4ncnc(Nc3cc(NC(=O)c2ccnc(N1CCOCC1)c2)ccc3C)c4c5C,CHEMBL262608_active,MK14,Active
+OCCSc4nc(c1ccc(F)cc1)c(c3ccnc(NC2CCC(O)CC2)c3)[nH]4,CHEMBL492255_active,MK14,Active
+OCCSc4nc(c1ccc(F)cc1)c(c3ccnc(NC2CCOCC2)c3)[nH]4,CHEMBL492296_active,MK14,Active
+COc4c(NC(=O)C(=O)c2ccc(Nc1ccncc1)c3ccccc23)cc(C(C)(C)C)cc4NS(C)(=O)=O,CHEMBL1208891_active,MK14,Active
+Clc1ccccc1c5nc(N2CCOCC2)nc4N(c3c(Cl)cccc3Cl)C(=O)NCc45,CHEMBL378717_active,MK14,Active
+CNc4ncc3cc(c2cc(C(=O)Nc1cccc(C(F)(F)F)c1)ccc2C)ccc3n4,CHEMBL212964_active,MK14,Active
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1C)cc2c5ccc4nc(NC3CC3)ncc4c5,CHEMBL212181_active,MK14,Active
+CN5CCC(Nc4ncc3cc(c2cc(C(=O)Nc1cccc(C(F)(F)F)c1C)ccc2C)ccc3n4)CC5,CHEMBL215691_active,MK14,Active
+CCCNc2ncc(C(=O)Nc1cc(C(=O)NCC)ccc1C)s2,CHEMBL255482_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(N1CCCCC1)c2)cc3c5ccc(C(=O)NCC4CC4)cc5,CHEMBL476141_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c4ccc(C(=O)NCc3cccc(NS(C)(=O)=O)c3)cc4,CHEMBL479028_active,MK14,Active
+C[C@H]1COCCN1c4nncc5cc(c2c(C)ccc3c(N)nsc23)ccc45,CHEMBL524054_active,MK14,Active
+CNc4noc5c(c3cc2cnn(c1c(F)cccc1F)c2n(C)c3=O)c(C)ccc45,CHEMBL1089513_active,MK14,Active
+C[C@H](Nc4cc(c2cc(C1CCNCC1)nnc2c3cccc(C(F)(F)F)c3)ccn4)c5ccccc5,CHEMBL265032_active,MK14,Active
+Cc3ccc(NC(=O)c2cccc(n1c(C)ccc1C)c2)cc3c5ccc(C(=O)NCC4CC4)cc5,CHEMBL476995_active,MK14,Active
+CC(C)(C)Cn3cnc4ccc(c1[nH]c(C(C)(C)C)nc1c2ccc(F)cc2F)nc34,CHEMBL270657_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c5cc4cnn(c3ncccc3C(F)(F)F)c4n(C)c5=O,CHEMBL1089457_active,MK14,Active
+CNc3ncc(C(=O)Nc2cc(C(=O)Nc1cccc(C(F)(F)F)c1F)ccc2C)c(NC)n3,CHEMBL269936_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c5ccc4cc[nH]c(=O)c4c5,CHEMBL498390_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c5ccc4nc(NCCN3CCOCC3)ncc4c5,CHEMBL494072_active,MK14,Active
+CC(C)Cn4c(N)nc5ccc(c2[nH]c(c1c(F)cccc1F)nc2c3ccccc3)nc45,CHEMBL442972_active,MK14,Active
+C[C@H](Nc4nccc(c2cc(N1CCOCC1)nnc2c3cccc(C(F)(F)F)c3)n4)c5ccccc5,CHEMBL162295_active,MK14,Active
+CC(C)S(=O)(=O)n4c(N)nc5ccc(c2[nH]c(C1CCNCC1)nc2c3ccccc3)cc45,CHEMBL191113_active,MK14,Active
+Cc5nnc(c4ccc(c3cc(C(=O)Nc2cccc(N1CCOCC1)c2)ccc3C)c(C)c4)o5,CHEMBL523559_active,MK14,Active
+CC(C)c3nnc4ccc(c1c[nH]nc1c2cc(F)ccc2F)cn34,CHEMBL214198_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c5ccc4c(=O)[nH]c(c3cccs3)nc4c5,CHEMBL525727_active,MK14,Active
+Fc7ccc(Sc3nc2CNC(=O)N(c1c(Cl)cccc1Cl)c2cc3N4CC5CC4CN5C6CC6)c(F)c7,CHEMBL327632_active,MK14,Active
+CC(C)(C)c4cc(NC(=O)NC1CCc2ccccc12)n(c3ccccc3)n4,CHEMBL100847_active,MK14,Active
+Nc6ccn5c(c3ccnc(N[C@H]1CCCc2ccccc12)c3)c(c4ccccc4)nc5n6,CHEMBL122061_active,MK14,Active
+CCCNC(=O)C5(C)COC(c4nc(c1ccc(F)cc1)c(c3ccnc(NCc2ccco2)n3)[nH]4)OC5,CHEMBL71572_active,MK14,Active
+CCc4nc(c1cccc(C)c1)c(c3ccnc(NC2CCCC2)c3)s4,CHEMBL197912_active,MK14,Active
+CCNC(=O)Nc1ccccc1Nc3ccc(C(=O)c2ccccc2C)c(Cl)c3,CHEMBL155508_active,MK14,Active
+CC(C)Nc3cc(c1[nH]c(SCCO)nc1c2ccc(F)cc2)ccn3,CHEMBL521637_active,MK14,Active
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1)cc2c5ccc4nc(NCCN3CCOCC3)ncc4c5,CHEMBL215943_active,MK14,Active
+CNC(=O)c4ccc(C)c(Nc2nc(N)nc3n(c1ccccc1)ncc23)c4,CHEMBL261021_active,MK14,Active
+Cc2ccc(C(=O)Nc1cc[nH]n1)cc2Nc4ncnc5n(c3ccccc3)ncc45,CHEMBL410136_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(NC1CCCCC1)c2)cc3c5ccc(C(=O)NCC4CC4)cc5,CHEMBL477191_active,MK14,Active
+CN5CCN(c4ccc(CNC(=O)c3ccc(c2cc(C(=O)NC1CC1)ccc2C)cc3)cc4)CC5,CHEMBL516127_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2Oc4nncc5n(c3c(F)cccc3F)ncc45,CHEMBL1082159_active,MK14,Active
+CC[C@@H](C)Nc4nc3ccc(c1c(N)[nH]nc1c2ccccc2F)cc3s4,CHEMBL404115_active,MK14,Active
+NC(=O)c4cccc(c2[nH]nc3cc(Nc1ccccc1Cl)ccc23)c4,CHEMBL199136_active,MK14,Active
+C[C@H](NC(=O)c4cn3ncnc(Nc2cc(NC(=O)c1ccc(C#N)cc1)ccc2C)c3c4C)c5ccccc5,CHEMBL259596_active,MK14,Active
+COc5ccc(CCOc3ccc(NC(=O)Nc1cc(C(C)(C)C)nn1c2ccc(C)cc2)c4ccccc34)cc5OC,CHEMBL143141_active,MK14,Active
+CCCNC(=O)C4(C)COC(c3nc(c1ccc(F)cc1)c(c2ccnc(NCCCOC)n2)[nH]3)OC4,CHEMBL308203_active,MK14,Active
+NC(=O)N(c2ccc(C(N)=O)c(c1ccc(F)cc1F)n2)c3c(F)cccc3F,CHEMBL1090090_active,MK14,Active
+Clc1ccccc1Nc5ccc4c(c3cccc(C(=O)NCCCN2CCOCC2)c3)[nH]nc4c5,CHEMBL198687_active,MK14,Active
+CC(C)Nc3ncc(C(=O)Nc2cc(C(=O)Nc1ccon1)ccc2C)s3,CHEMBL403200_active,MK14,Active
+Clc1ccccc1Nc5ccc4c(c3cccc(C(=O)NC2CCNCC2)c3)[nH]nc4c5,CHEMBL194806_active,MK14,Active
+Fc5ccc(Sc3nc2CNC(=O)N(c1c(Cl)cccc1Cl)c2cc3NC4CCNCC4)c(F)c5,CHEMBL96629_active,MK14,Active
+CN(C)C(=O)C5(C)COC(c4nc(c1ccc(F)cc1)c(c3ccnc(NCc2ccccn2)n3)[nH]4)OC5,CHEMBL309802_active,MK14,Active
+C[C@H](Nc4nccc(n2cc(C1(O)CCN(C)CC1)nc2c3ccc(F)cc3)n4)c5ccccc5,CHEMBL118281_active,MK14,Active
+OC5(c4nc(c1ccc(F)cc1)c(c3ccnc(NC2CCCCC2)c3)s4)CCNCC5,CHEMBL119699_active,MK14,Active
+Nc4nc(N)c(F)c(c3cc(c1ccncc1)c(c2ccc(F)cc2)[nH]3)c4F,CHEMBL304523_active,MK14,Active
+Nc4nc(F)c(F)c(c3nc(c1ccc(F)cc1)c(c2ccncc2)[nH]3)c4F,CHEMBL306667_active,MK14,Active
+Fc5ccc(c4c(c2ccnc(Nc1c(Cl)cccc1Cl)n2)n3CCCn3c4=O)cc5,CHEMBL92415_active,MK14,Active
+CCCCOc3cc(N)[nH]c4nc(c1ccc(F)cc1)c(c2ccncc2)c34,CHEMBL263536_active,MK14,Active
+OC4Cc1c(cc(O)cc1c2ccccc2Cl)N(c3c(Cl)cccc3Cl)C4=O,CHEMBL270599_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c5ccc4c(C3CCNCC3)noc4c5,CHEMBL497563_active,MK14,Active
+Clc1ccccc1c5nc(NN2CCOCC2)nc4N(c3c(Cl)cccc3Cl)C(=O)NCc45,CHEMBL215651_active,MK14,Active
+CNc5ncc4cc(c3cc(C(=O)Nc1cc(C(F)(F)F)ccc1N2CCN(C)C2=O)ccc3C)ccc4n5,CHEMBL385598_active,MK14,Active
+CNC(=O)c5ccc(C)c(Nc3nc(NCCN1CCCC1)nc4n(c2ccccc2)ncc34)c5,CHEMBL409916_active,MK14,Active
+C[C@H](Nc3nccc(N(CCCCN)C(=O)c2ccc1OCCc1c2)n3)c4ccccc4,CHEMBL1093548_active,MK14,Active
+Fc5ccc(Sc3nc2CNC(=O)N(c1c(Cl)cccc1Cl)c2cc3N4CCCCC4)c(F)c5,CHEMBL329005_active,MK14,Active
+CC(C)S(=O)(=O)n3c(N)nc4ccc(c1[nH]cnc1c2ccccc2)cc34,CHEMBL192848_active,MK14,Active
+CC(C)Nc3ncc(C(=O)Nc2cc(C(=O)Nc1ccn[nH]1)ccc2C)s3,CHEMBL255288_active,MK14,Active
+Fc4ccc(c2[nH]c(c1ccccc1)cc2c3ccncc3)cc4F,CHEMBL91630_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(N1CCOCC1)c2)cc3c5ccc(C(=O)NCC4CC4)cc5,CHEMBL476351_active,MK14,Active
+Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c5ccc4ccncc4c5,CHEMBL497375_active,MK14,Active
+CC(C)Cn2ncc3cc(Oc1ccc(F)cc1F)c(C(=O)NCCN(C)C)cc23,CHEMBL1088750_active,MK14,Active
+CC(C)CNc4cc(C(=O)Nc3ccc(C)c(c2ccc(C(=O)NCC1CC1)cc2)c3)ccn4,CHEMBL478234_active,MK14,Active
+Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c5ccc4nc(N)[nH]c(=O)c4c5,CHEMBL496312_active,MK14,Active
+CC(C)(C)c2nnc3ccc(Sc1ccc(F)cc1F)cn23,CHEMBL609275_active,MK14,Active
+CC(C)S(=O)(=O)n4c(N)nc5ccc(c2[nH]c(c1c(F)cccc1F)nc2c3ccccc3)cc45,CHEMBL364572_active,MK14,Active
+CC6(C(=O)NC1CC1)COC(c5nc(c2ccc(F)cc2)c(c4ccnc(NCC3CC3)n4)[nH]5)OC6,CHEMBL71425_active,MK14,Active
+CC6(C(=O)N1CCOCC1)COC(c5nc(c2ccc(F)cc2)c(c4ccnc(NCc3ccccc3)n4)[nH]5)OC6,CHEMBL347592_active,MK14,Active
+C[C@H](Nc4cc(c2sc(C1(O)CCN(C)CC1)nc2c3ccc(F)cc3)ccn4)c5ccccc5,CHEMBL118419_active,MK14,Active
+Fc5ccc(c2nc(C1CCNCC1)cn2c4ccnc(NC3CCCCC3)n4)cc5,CHEMBL415712_active,MK14,Active
+Nc5nc(N)c(F)c(c4nc(c1ccncc1)c(c3cc2ccccc2o3)[nH]4)c5F,CHEMBL66600_active,MK14,Active
+COc2ccc(C(=O)NC1CCCC1)cc2c4[nH]nc5nc(Nc3ccc(F)cc3F)ccc45,CHEMBL371756_active,MK14,Active
+CN4CCC(Nc3ncc(NC(=O)c2cc(NC(=O)c1cccc(C(F)(F)F)c1)ccc2C)cn3)CC4,CHEMBL271372_active,MK14,Active
+Nc3ncc(NC(=O)c2cc(NC(=O)c1cccc(C(F)(F)F)c1)ccc2Cl)cc3Cl,CHEMBL475817_active,MK14,Active
+CNc4ncc3cc(c2cc(NC(=O)Nc1cccc(C(F)(F)F)c1)ccc2C)ccc3n4,CHEMBL424719_active,MK14,Active
+Clc1ccccc1N(CCCn3c(=O)c2ccccc2c3=O)c5ccc(=O)n(c4ccccc4Cl)n5,CHEMBL221547_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c4ccc(C(=O)Nc3cccc(C#N)c3)cc4,CHEMBL476507_active,MK14,Active
+Cc2ccc(NC(=O)c1ccsc1)cc2c4ccc(C(=O)NCC3CC3)cc4,CHEMBL476542_active,MK14,Active
+COc3cc(F)c(c2c(N)c(C(=O)c1ccc(F)cc1F)ccn2=O)c(F)c3,CHEMBL551189_active,MK14,Active
+CCc4nc(c1cccc(C)c1)c(c3ccnc(NCCc2ccccc2)c3)s4,CHEMBL196575_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(NC1CC1)c2)cc3c5ccc(C(=O)NCC4CC4)cc5,CHEMBL478656_active,MK14,Active
+Fc6ccc(Sc3nc2CNC(=O)N(c1c(Cl)cccc1Cl)c2cc3N4CC5CCC4C5)c(F)c6,CHEMBL178031_active,MK14,Active
+Fc5ccc(c3cccc4c(c2c(F)cc(c1nnco1)cc2F)c(=O)ccn34)c(F)c5,CHEMBL1098822_active,MK14,Active
+CC(C)CN5CCC(c4nc(c2ccc1nc(N)n(S(=O)(=O)C(C)C)c1c2)c(c3ccccc3)[nH]4)CC5,CHEMBL371145_active,MK14,Active
+CCc4nc(c1cccc(C)c1)c(c3ccnc(NC(=O)Cc2ccccc2)c3)s4,CHEMBL197581_active,MK14,Active
+CNC(=O)c3ccc(C)c(n2c(C)cc(OCc1ccc(F)cc1F)c(Br)c2=O)c3,CHEMBL1088751_active,MK14,Active
+Cc5ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(OCCN2CCSCC2)c4ccccc34)cc5,CHEMBL143207_active,MK14,Active
+C[C@H](Nc5nccc(n3c(c1ccc(F)cc1)nc4nc(N2CCN(C)CC2)ccc34)n5)c6ccccc6,CHEMBL119952_active,MK14,Active
+Cc1ccccc1n5nc(c3c(c2cccc(Cl)c2Cl)nc4ccccn34)ccc5=O,CHEMBL325706_active,MK14,Active
+Cc5ccc(Oc4nccc(c2c(c1ccc(F)cc1)ncn2C3CCNCC3)n4)c(C)c5,CHEMBL13850_active,MK14,Active
+COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc2cccc(Cl)c2Cl,CHEMBL18950_active,MK14,Active
+Cc2ccc(NC(=O)c1cccc(C(F)(F)F)c1)cc2C(=O)Nc4cnc(NCCN3CCOCC3)nc4,CHEMBL272673_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c5ccc4c(=O)n(CC3CC3)nnc4c5,CHEMBL521734_active,MK14,Active
+CC(C)c2onc(c1ccc(F)cc1)c2c4ccnc(N[C@@H](C)c3ccccc3)c4,CHEMBL571357_active,MK14,Active
+CNC(=O)c5ccc(C)c(Nc3nc(OCCN1CCCC1)nc4n(c2ccccc2)ncc34)c5,CHEMBL429863_active,MK14,Active
+Cc2ccc(NC(=O)c1ccoc1)cc2c4ccc(C(=O)NCC3CC3)cc4,CHEMBL477583_active,MK14,Active
+Cc2ccc(NC(=O)c1ccno1)cc2c4ccc(C(=O)NCC3CC3)cc4,CHEMBL476543_active,MK14,Active
+CC(C)S(=O)(=O)n4c(N)nc5ccc(c2[nH]c(c1ccncc1)nc2c3ccccc3)cc45,CHEMBL437030_active,MK14,Active
+CC(C)c3nnc4ccc(c1[nH]cnc1c2cc(F)ccc2F)cn34,CHEMBL214152_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(NCC1CC1)c2)cc3c5ccc(C(=O)NCC4CC4)cc5,CHEMBL478031_active,MK14,Active
+CC(C)Nc4nc3ccc(c1ocnc1c2ccccc2F)cc3s4,CHEMBL257341_active,MK14,Active
+CCc4nc(c1cccc(C)c1)c(c3ccnc(NCc2ccccc2)c3)s4,CHEMBL196576_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c5ccc(c4csc(N)n4)cc5,CHEMBL526452_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c5ccc4c(=O)cc(c3cccs3)oc4c5,CHEMBL496528_active,MK14,Active
+FC(F)(F)c4cccc(c1n[nH]cc1c2ccnc3ccccc23)c4,CHEMBL129678_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c5ccc4nc(N)[nH]c(=O)c4c5,CHEMBL521548_active,MK14,Active
+COCCCNc5nccc(c3[nH]c(C2OCC(C)(C(=O)N1CCOCC1)CO2)nc3c4ccc(F)cc4)n5,CHEMBL159932_active,MK14,Active
+COc1ccc(C#CC(C)(C)O)cc1c3[nH]nc4nc(Nc2ccc(F)cc2F)cnc34,CHEMBL370156_active,MK14,Active
+Nc4nccc(c2[nH]c(C1CCNCC1)nc2c3cccc(C(F)(F)F)c3)n4,CHEMBL424418_active,MK14,Active
+CCNC(=O)c5cn4ncnc(Nc3cc(NC(=O)c2cccc(n1ccnc1)c2)ccc3C)c4c5C,CHEMBL262867_active,MK14,Active
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1C)cc2c5ccc4nc(NCCN3CCCC3)ncc4c5,CHEMBL214556_active,MK14,Active
+CCc4nc(c1cccc(C)c1)c(c3ccnc(NC(=O)c2ccccc2)c3)s4,CHEMBL363648_active,MK14,Active
+Fc4ccc(Sc3ccc2nnc(c1ccc(F)cc1F)n2c3)c(F)c4,CHEMBL592978_active,MK14,Active
+C6CN(c4cc(c1ccncc1)c(c2cccc3ccccc23)nn4)C[C@H](Cc5ccccc5)N6,CHEMBL197096_active,MK14,Active
+CC5CCN(c4cc(c2ccnc(N[C@@H](C)c1ccccc1)n2)c(c3cccc(C(F)(F)F)c3)nn4)CC5,CHEMBL161137_active,MK14,Active
+CCc4nc(c1cccc(C)c1)c(c3ccnc(NC(=O)C2CCCCC2)c3)s4,CHEMBL198383_active,MK14,Active
+Cc2c(F)cc(C(=O)NC1CC1)cc2c3ccc(C(=O)NCC(C)(C)C)cn3,CHEMBL1088752_active,MK14,Active
+Fc5ccc(c2nc1ccccn1c2C4=NN(c3c(Cl)cccc3Cl)C(=O)CC4)c(F)c5,CHEMBL334215_active,MK14,Active
+CC(C)(C)c4cc(NC(=O)Nc1ccccc1)n(c3ccc2ccccc2c3)n4,CHEMBL315059_active,MK14,Active
+CONC(=O)c4ccc(C)c(Nc2ncnn3cc(C(=O)NCCN1CCOCC1)c(C)c23)c4,CHEMBL252944_active,MK14,Active
+CONC(=O)c4ccc(C)c(Nc2ncnn3cc(C(=O)NC1CCCC1)c(C)c23)c4,CHEMBL252337_active,MK14,Active
+Clc1ccccc1N(CCCNC(=O)C2CCNCC2)c4ccc(=O)n(c3ccccc3Cl)n4,CHEMBL221648_active,MK14,Active
+CONC(=O)c3ccc(C)c(Nc2nc(N[C@H]1CCNC1)nc(N(C)CC(C)(C)C)n2)c3,CHEMBL225418_active,MK14,Active
+CNC(=O)c5ccc(C)c(Nc3nc(N1CCCN(C)CC1)nc4n(c2ccccc2)ncc34)c5,CHEMBL265710_active,MK14,Active
+CCc4nc(c1cccc(C)c1)c(c3ccnc(NC(=O)CCc2ccccc2)c3)s4,CHEMBL194201_active,MK14,Active
+CCc4nc(c1cccc(C)c1)c(c3ccnc(NCCCc2ccccc2)c3)s4,CHEMBL381864_active,MK14,Active
+Nc5nccc(c2c(c1ccc(F)cc1)ncn2C4CCN(Cc3ccccc3)CC4)n5,CHEMBL329049_active,MK14,Active
+CN(C)CCNC(=O)c4ccc(c2n[nH]c3cc(Nc1ccccc1Cl)ccc23)cc4,CHEMBL399167_active,MK14,Active
+Cc5noc(c4cc(F)c(c2c(=O)ccn3c(c1ccc(F)cc1F)cccc23)c(F)c4)n5,CHEMBL1098552_active,MK14,Active
+CCC(=O)Nc3cc(c1sc(CC)nc1c2cccc(C)c2)ccn3,CHEMBL199160_active,MK14,Active
+CC6(C(=O)N1CCOCC1)COC(c5nc(c2ccc(F)cc2)c(c4ccnc(NC3CC3)n4)[nH]5)OC6,CHEMBL161197_active,MK14,Active
+C[C@H](Nc4cc(c2oc(C1(O)CCN(C)CC1)nc2c3ccc(F)cc3)ccn4)c5ccccc5,CHEMBL324063_active,MK14,Active
+Fc4ccc(c2[nH]c(C1CCNCC1)nc2c3ccncc3)cc4,CHEMBL69764_active,MK14,Active
+Nc4ccc3c(c1ccncc1)c(c2cccc(Cl)c2)[nH]c3n4,CHEMBL333823_active,MK14,Active
+Nc5cc(OCCCc1ccccc1)c4c(c2ccncc2)c(c3ccc(F)cc3)[nH]c4n5,CHEMBL115778_active,MK14,Active
+CCn3c(=O)n(CC)c4cc(c1c[nH]nc1c2cccc(C)c2)ccc34,CHEMBL355703_active,MK14,Active
+COC(=O)c4cc(Cl)c(N2C(=O)NCc3nc(Sc1ccc(F)cc1)ccc23)c(Cl)c4,CHEMBL129628_active,MK14,Active
+CSc4nc(c1ccc(F)cc1)c(c3ccnc(N[C@H](C)C2CCCCC2)c3)[nH]4,CHEMBL481913_active,MK14,Active
+C[C@H]3CN(C(=O)c2cc1c(C(=O)C(=O)N(C)C)cn(C)c1cc2Cl)[C@H](C)CN3C(c4ccccc4)c5ccccc5,CHEMBL591217_active,MK14,Active
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1C)cc2c5ccc4nc(NCCN3CCCCC3)ncc4c5,CHEMBL384942_active,MK14,Active
+CNc5ncc4cc(c3cc(C(=O)Nc1cc(C(F)(F)F)ccc1OC2CCN(C)CC2)ccc3C)ccc4n5,CHEMBL386661_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c4ccc(C(=O)NCC3CC3)cc4,CHEMBL478649_active,MK14,Active
+Cc5cccc(c2nc(c1ccc(S(C)(=O)=O)cc1)sc2c4ccnc(NCCc3ccccc3)c4)c5,CHEMBL382103_active,MK14,Active
+C6CCN([C@H](CNc4cc(c1ccncc1)c(c2cccc3ccccc23)nn4)Cc5ccccc5)C6,CHEMBL195188_active,MK14,Active
+CCNc4nccc(c2c(c1ccc(F)cc1)ncn2C3CCN(C)CC3)n4,CHEMBL420081_active,MK14,Active
+Oc4ccc(c3nc(c1ccc(F)cc1)c(c2ccncc2)[nH]3)cc4,CHEMBL278041_active,MK14,Active
+Cc2ccc(NC(=O)c1cccc(C(F)(F)F)c1)cc2C(=O)Nc4cnc(NCCCN3CCOCC3)nc4,CHEMBL259465_active,MK14,Active
+CN5CCN(c4ccc(Nc3ncc(NC(=O)c2cc(C(=O)Nc1cccc(C(F)(F)F)c1)ccc2C)cn3)cc4)CC5,CHEMBL408070_active,MK14,Active
+Cc4nnc(c3ccc(c2cc(C(=O)NC1CC1)ccc2C)c(C)c3)o4,CHEMBL522579_active,MK14,Active
+COc2cc1[nH]cc(C(=O)C(=O)N(C)C)c1cc2C(=O)N4CCC(Cc3ccc(F)cc3)CC4,CHEMBL605978_active,MK14,Active
+Cn1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(OCCN2CCOCC2)c4ccccc34,CHEMBL104749_active,MK14,Active
+COc5cc4ncnc(Nc3cc(NC(=O)c2cccc(N1CCOCC1)c2)ccc3C)c4cc5OC,CHEMBL184052_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(N1CCOCC1)c2)cc3Nc4ccnc(Cl)n4,CHEMBL185328_active,MK14,Active
+CSc4nccc(Nc3cc(NC(=O)c2cc(F)cc(N1CCOCC1)c2)ccc3C)n4,CHEMBL187857_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(N1CCOCC1)c2)cc3NC(=O)c5ccc(OCc4ccccn4)cc5,CHEMBL184012_active,MK14,Active
+Cc3ccc(NC(=O)c2cc(F)cc(N1CCOCC1)c2)cc3NC(=O)c5ccc(OCc4ccncc4)cc5,CHEMBL183999_active,MK14,Active
+Cc3ccc(NC(=O)c2cccc(N1CCOCC1)c2)cc3NC(=O)c5ccc(OCc4cscn4)cc5,CHEMBL183630_active,MK14,Active
+CN5CCN(C(=O)c4ccc(Nc3ncc2cc(c1c(Cl)cccc1Cl)c(=O)n(C)c2n3)cc4)CC5,CHEMBL565366_active,MK14,Active
+Fc5ccc(Sc3nc2CNC(=O)N(c1c(Cl)cccc1Cl)c2cc3OC4CCNCC4)c(F)c5,CHEMBL329792_active,MK14,Active
+C[C@H](Nc4nccc(c2oc(C1(O)CCN(C)CC1)nc2c3ccc(F)cc3)n4)c5ccccc5,CHEMBL120085_active,MK14,Active
+Cc5cccc(c2nc(c1ccc(S(C)(=O)=O)cc1)sc2c4ccnc(NCc3ccccc3)c4)c5,CHEMBL198323_active,MK14,Active
+CCCCn5c(=O)[nH]c4cc(c3cc(NC(=O)c2ccnc(N1CCCC1)c2)ccc3C)ccc4c5=O,CHEMBL496943_active,MK14,Active
+Clc1ccccc1N(CCCNC(=O)CC2CCCN2)c4ccc(=O)n(c3ccccc3Cl)n4,CHEMBL218661_active,MK14,Active
+CN(C)C(=O)C(=O)c4c[nH]c5cc(Cl)c(C(=O)N1CCn2c(C1)cnc2c3ccc(F)cc3F)cc45,CHEMBL428041_active,MK14,Active
+Cc3ccc(C(=O)Nc2cccc(c1ccccn1)c2)cc3c5ccc(C(=O)Nc4cccc(C#N)c4)cc5,CHEMBL514509_active,MK14,Active
+Cc3ccc(NC(=O)c1nc(C(F)(F)F)[nH]c1c2ccc(F)c(F)c2)cc3Nc5ccc4ncn(C)c(=O)c4c5,CHEMBL591275_active,MK14,Active
+NCCCCN(C(=O)c2ccc1OCCc1c2)c4ccnc(NC3CCC(O)CC3)n4,CHEMBL1091614_active,MK14,Active
+Fc5ccc(c1ncoc1c4ccc3nnc(N2CCOCC2)n3c4)cc5,CHEMBL213002_active,MK14,Active
+Cc5ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(OCCN2CCNCC2)c4ccccc34)cc5,CHEMBL336681_active,MK14,Active
+Fc4ccc(c2n(=O)ccc3n(c1c(Cl)cccc1Cl)c(=O)ccc23)c(F)c4,CHEMBL216650_active,MK14,Active
+OC5CCC(n2cnc(c1ccc(F)cc1)c2c4ccnc(Oc3ccccc3)n4)CC5,CHEMBL329080_active,MK14,Active
+COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc2cccc3ccccc23,CHEMBL278924_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c5ccc4c(N)noc4c5,CHEMBL497352_active,MK14,Active
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1)cc2Nc3ncccc3c4ccncn4,CHEMBL385956_active,MK14,Active
+CNC(=O)c5ccc(C)c(Nc3nc(N1CCCC1)nc4n(c2ccccc2)ncc34)c5,CHEMBL258851_active,MK14,Active
+Cc2ccc(NC(=O)c1ccccc1)cc2c4ccc(C(=O)NCC3CC3)cc4,CHEMBL478421_active,MK14,Active
+CCCNC(=O)c4ccc(C)c(Nc2nncc3n(c1ccc(F)cc1F)ncc23)c4,CHEMBL1088442_active,MK14,Active
+CN4CCN(c3cccc(CNC(=O)c2cc(C(=O)c1ccccc1F)c[nH]2)c3)CC4,CHEMBL1171613_active,MK14,Active
+Cc5nnc(c4ccc(F)c(c2c(=O)ccn3c(c1ccc(F)cc1F)cccc23)c4)o5,CHEMBL1096192_active,MK14,Active
+Cn1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(Sc2ccncc2)cc3,CHEMBL41723_active,MK14,Active
+CSc4nc(c1ccc(F)cc1)c(c3ccnc(NC(C)CCc2ccccc2)c3)[nH]4,CHEMBL493669_active,MK14,Active
+COc3nc2[nH]cc(C(=O)C(=O)N1CCC(O)C1)c2cc3C(=O)N4CCn5c(C4)cnc5c6ccc(F)cc6F,CHEMBL244172_active,MK14,Active
+CNC(=O)c4ccc(C)c(Nc2ncnc3n(Cc1ccccc1)ncc23)c4,CHEMBL440406_active,MK14,Active
+CNC(=O)c3ccc(C)c(Nc1ncnc2n(C(C)(C)C)ncc12)c3,CHEMBL407046_active,MK14,Active
+CCN(C(=O)c1cccc(C)c1)c3ccnc(N[C@@H](C)c2ccccc2)n3,CHEMBL1092675_active,MK14,Active
+Cc5ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(OCCN2CCCCC2)c4ccccc34)cc5,CHEMBL424107_active,MK14,Active
+COc2ccc(CCCN1CCN(C)CC1)cc2c4[nH]nc5nc(Nc3ccc(F)cc3F)ncc45,CHEMBL381457_active,MK14,Active
+CC(C)(C)c4cc(NC(=O)NC2Cc1ccccc1C2)n(c3ccccc3)n4,CHEMBL420231_active,MK14,Active
+Cc4cccc(c2nc(c1ccc(S(C)(=O)=O)cc1)sc2c3ccncc3)c4,CHEMBL195942_active,MK14,Active
+Cc2ccc(NC(=O)c1cccc(C(F)(F)F)c1)cc2C(=O)Nc3cnc(N)nc3,CHEMBL411632_active,MK14,Active
+C[C@H](NC(=O)c4cn3ncnc(Nc2cc(NC(=O)c1ccncc1)ccc2C)c3c4C)c5ccccc5,CHEMBL411257_active,MK14,Active
+CC(=O)Nc5cc(c4ccc(c3cc(C(=O)Nc2ccnc(N1CCCC1)c2)ccc3C)cc4)[nH]n5,CHEMBL498188_active,MK14,Active
+NS(=O)(=O)N4CCC(c2[nH]nc(c1ccc(Cl)cc1)c2c3ccncc3)CC4,CHEMBL1089520_active,MK14,Active
+CC(C)(C)c4cc(NC(=O)Nc1ccccc1)n(c3cccc(CNC(=O)C2CC=CC[C@H]2C(O)=O)c3)n4,CHEMBL1209639_active,MK14,Active
+Cc2ccc(C(=O)Nc1nccs1)cc2c4ccc(C(=O)NCC3CC3)cc4,CHEMBL478614_active,MK14,Active
+Cn1nc(C(C)(C)C)cc1C(=O)C(=O)Nc3ccc(OCCN2CCOCC2)c4ccccc34,CHEMBL520967_active,MK14,Active
+Cc2cc(OCCN1CCOCC1)ccc2c4c(N)c(C(=O)c3ccc(F)cc3F)ccn4=O,CHEMBL562451_active,MK14,Active
+CN6CCN(c5ccc4n(c2ccnc(NC1CCCC1)n2)c(c3ccc(F)cc3)nc4n5)CC6,CHEMBL120185_active,MK14,Active
+OC5(c4nc(c1ccc(F)cc1)c(c3ccnc(NC2CCCCC2)c3)o4)CCNCC5,CHEMBL121405_active,MK14,Active
+CSc4nc(c1ccc(F)cc1)c(c3ccnc(NC(C)c2ccccc2)c3)n4C,CHEMBL324977_active,MK14,Active
+CNC(=O)c3ccc(C)c(n2ncc(OCc1ccc(F)cc1F)c(Br)c2=O)c3,CHEMBL1097021_active,MK14,Active
+CONC(=O)c3ccc(C)c(Nc2nc(NCc1cccc(C)c1)nc(NC(C)C(C)(C)C)n2)c3,CHEMBL1213107_active,MK14,Active
+Cn4c(=O)c(c1c(Cl)cccc1Cl)cc5cnc(Nc3ccc(OC2OC(CO)C(O)C(O)C2O)cc3)nc45,CHEMBL585666_active,MK14,Active
+Fc5ccc(c1ncoc1c4ccc3nnc(N2CCCC2)n3c4)cc5,CHEMBL386807_active,MK14,Active
+CC6(C(=O)N1CCOCC1)COC(c5nc(c2ccc(F)cc2)c(c4ccnc(Nc3ccccc3)n4)[nH]5)OC6,CHEMBL423071_active,MK14,Active
+NC(=O)N(c3nc(c1ccccc1F)nc4n(Cc2ccccc2)cnc34)c5c(F)cccc5F,CHEMBL17131_active,MK14,Active
+COC[C@H](C)NC(=O)c4cn3ncnc(Nc2cc(NC(=O)c1ccc(C#N)cc1)ccc2C)c3c4C,CHEMBL262095_active,MK14,Active
+CCNC(=O)c5cn4ncnc(Nc3cc(NC(=O)c2cccc(N1CCCC1=O)c2)ccc3C)c4c5C,CHEMBL262866_active,MK14,Active
+CC(C)(C)c4cc(NC(=O)Nc1ccccc1)n(c3cccc(CNC(=O)Cn2ccccc2=O)c3)n4,CHEMBL1209482_active,MK14,Active
+C[C@H]1COCCN1c4nncc5cc(c2c(C)ccc3c(N)n[nH]c23)ccc45,CHEMBL493707_active,MK14,Active
+CSc4nc(c1ccc(F)cc1)c(c3ccnc(NCC(C)c2ccccc2)c3)[nH]4,CHEMBL523880_active,MK14,Active
+Cc5nc(c4ccc(c3cc(C(=O)Nc2cccc(N1CCOCC1)c2)ccc3C)cc4)no5,CHEMBL496334_active,MK14,Active
+Cc5ccc(n4cc(C(C)(C)C)c(NC(=O)Nc2ccc(OCCN1CCOCC1)c3ccccc23)n4)cc5,CHEMBL1209014_active,MK14,Active
+CC(C)Nc3nccc(N(CCCCN)C(=O)c2ccc1OCCc1c2)n3,CHEMBL1089655_active,MK14,Active
+CNc4nccc(c2c(c1ccc(F)cc1)ncn2C3CCC(O)CC3)n4,CHEMBL319716_active,MK14,Active
+CCCCn4c(=O)[nH]c3cc(c2cc(C(=O)NC1CC1)ccc2C)ccc3c4=O,CHEMBL497976_active,MK14,Active
+Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c5ccc4cc[nH]c(=O)c4c5,CHEMBL498183_active,MK14,Active
+CC(C)(C)c4cc(NC(=O)Nc1ccccc1)n(c3cccc(CNC(=O)CNC(=O)c2ccco2)c3)n4,CHEMBL1209343_active,MK14,Active
+CONC(=O)c3ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N1CCNCC1)n2)c3,CHEMBL376506_active,MK14,Active
+Cc2ccc(NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)cc2Nc4nccc(c3cccnc3)n4,CHEMBL1213924_active,MK14,Active
+Fc4ccc(c2[nH]c(C1CCCNC1)nc2c3ccncc3)cc4,CHEMBL67874_active,MK14,Active
+CCCCn5c(=O)[nH]c4cc(c3cc(C(=O)Nc2cccc(N1CCOCC1)c2)ccc3C)ccc4c5=O,CHEMBL497977_active,MK14,Active
+Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c5ccc4c(N)noc4c5,CHEMBL526078_active,MK14,Active
+COc4ccc(/C=C/C(=O)Nc3cc(c1[nH]c(SC)nc1c2ccc(F)cc2)ccn3)c(OC)c4,CHEMBL569114_active,MK14,Active
+O[C@H]1CCC[C@@H]1N5CCC(c3[nH]nc(c2ccc(Cl)cc2)c3c4ccncn4)CC5,CHEMBL1089172_active,MK14,Active
+Nc5nc4ccc(c2[nH]c(c1c(F)cccc1F)nc2c3ccccc3)cc4n5S(=O)(=O)C6CCCC6,CHEMBL193247_active,MK14,Active
+Fc5ccc(c1ncoc1c4ccc3nnc(Cc2ccccc2)n3c4)cc5,CHEMBL377165_active,MK14,Active
+OC4(c3nc(c1ccc(F)cc1)c(c2ccncc2)[nH]3)CC4,CHEMBL22818_active,MK14,Active
+COc1ccc(C#CC(C)(C)N)cc1c3[nH]nc4nc(Nc2ccc(F)cc2F)ccc34,CHEMBL200820_active,MK14,Active
+CN4CCC(c3cc(c1ccc(F)cc1)c(c2ccncc2)[nH]3)CC4,CHEMBL160618_active,MK14,Active
+CC(C)Nc4nc3ccc(c1ccnn1c2ccccc2F)cc3s4,CHEMBL403941_active,MK14,Active
+Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c5ccc(c4csc(N)n4)cc5,CHEMBL525916_active,MK14,Active
+COc5cc4ncnc(Nc3cc(NC(=O)c2ccnc(N1CCOCC1)c2)ccc3C)c4cc5OCCN6CCOCC6,CHEMBL184271_active,MK14,Active
+Cc3ccc(NC(=O)c2cc(N1CCOCC1)cc(C(F)(F)F)c2)cc3NC(=O)c5ccc(OCc4ccccn4)cc5,CHEMBL365688_active,MK14,Active
+Cc3ccc(NC(=O)c2cc(F)cc(N1CCCC1)c2)cc3NC(=O)c5ccc(OCc4ccccn4)cc5,CHEMBL184712_active,MK14,Active
+FC(F)(F)C4CCC(C(=O)NCCCN(c2ccc(=O)n(c1ccccc1Cl)n2)c3ccccc3Cl)CC4,CHEMBL221700_active,MK14,Active
+NCC(=O)NCCCN(c2ccc(=O)n(c1ccccc1Cl)n2)c3ccccc3Cl,CHEMBL376045_active,MK14,Active
+Cc2ccc(C(=O)Nc1nncs1)cc2c4ccc(C(=O)NCC3CC3)cc4,CHEMBL478650_active,MK14,Active
+Cc1oc(C(C)(C)C)cc1C(=O)C(=O)Nc4ccc(c3ccc(CN2CCOCC2)nc3)c5ccccc45,CHEMBL484550_active,MK14,Active
+CC(C)(C)c3cc(NC(=O)Nc1ccccc1)n(c2ccncc2)n3,CHEMBL314278_active,MK14,Active
+CNc5ncc4cc(c3cc(C(=O)Nc2cccc1CCCc12)ccc3C)ccc4n5,CHEMBL427233_active,MK14,Active
+Fc6ccc(c4[nH]c3ccc2[nH]c(Cc1ccccc1)nc2c3c4c5ccncc5)cc6,CHEMBL331215_active,MK14,Active
+CC4(c3cc(NC(=O)Nc1ccccc1)n(c2ccccc2)n3)CCCCC4,CHEMBL87289_active,MK14,Active
+Cc2cc(OCc1ccc(F)cc1F)c(Br)c(=O)n2Cc3ccc(C(N)=O)cc3,CHEMBL1078859_active,MK14,Active
+COc4c(NC(=O)C(=O)c2ccc(c1ccnc(C)c1)c3ccccc23)cc(C(C)(C)C)cc4C#N,CHEMBL1209013_active,MK14,Active
+Cc1oc(C(C)(C)C)cc1C(=O)C(=O)Nc3ccc(OCCN2CCOCC2)c4ccccc34,CHEMBL483192_active,MK14,Active
+CC(C)(C)c5cc(NC(=O)Nc2ccc(OCCN1CCOCC1)c3ccccc23)n(C4CCCCC4)n5,CHEMBL423196_active,MK14,Active
+Fc6ccc(c2ncn(C1CCNCC1)c2c5ccnc(Oc4ccc3OCOc3c4)n5)cc6,CHEMBL273611_active,MK14,Active
+CSc4nc(c1ccc(F)cc1)c(c3ccnc(NCCc2cccs2)c3)[nH]4,CHEMBL519617_active,MK14,Active
+OC4CCC(Nc3cc(c1[nH]c(=O)[nH]c1c2ccc(F)cc2)ccn3)CC4,CHEMBL1172017_active,MK14,Active
+Cc5ccc(n1nc(C(C)(C)C)cc1NC(=O)/C(=N\O)c3ccc(OCCN2CCOCC2)c4ccccc34)cc5,CHEMBL255410_active,MK14,Active
+Fc4ccc(c2ncn(CC1CC1)c2c3ccncc3)cc4,CHEMBL96741_active,MK14,Active
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1)cc2C(=O)Nc3ccc(N)nc3,CHEMBL470483_active,MK14,Active
+Nc2c(C(=O)c1ccc(F)cc1F)ccn(=O)c2c4cccc3OCOc34,CHEMBL552375_active,MK14,Active
+CC(C)Nc4nccc(N(CC1CCNCC1)C(=O)c3ccc2OCCc2c3)n4,CHEMBL1093834_active,MK14,Active
+CC4(c2nnc3ccc(Sc1ccc(F)cc1F)cn23)CC4,CHEMBL593423_active,MK14,Active
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1C)cc2c5ccc4nc(NCCCN3CCOCC3)ncc4c5,CHEMBL214530_active,MK14,Active
+Cc2ccc(NC(=O)c1ccco1)cc2c4ccc(C(=O)NCC3CC3)cc4,CHEMBL477582_active,MK14,Active
+Nc4nccc(c2c(c1ccc(F)cc1)ncn2CC3CC3)n4,CHEMBL590753_active,MK14,Active
+Fc1cccc(F)c1CNC(=O)c3cc(C(=O)c2ccccc2F)c[nH]3,CHEMBL1171612_active,MK14,Active
+Cn3cnc4c(N(C(N)=O)c1c(F)cccc1F)nc(c2ccc(F)cc2F)nc34,CHEMBL18782_active,MK14,Active
+Cn4ccc5cc(C(=O)N1CCc2c(C1)cnn2c3ccccc3Cl)c(Cl)cc45,CHEMBL396522_active,MK14,Active
+CC(C)C3=NNC2C=CC(Cc1ccc(F)cc1F)=CN23,CHEMBL607557_active,MK14,Active
+Cc4nc(Nc2ncc(C(=O)Nc1c(C)cccc1Cl)s2)cc(N3CCN(CCO)CC3)n4,CHEMBL1421_active,MK14,Active
+NC(=O)c5cccc(Cn2cnc(c1ccc(F)cc1)c2c4ccnc(NC3CC3)n4)c5,CHEMBL521424_active,MK14,Active
+Cc4ccn(CC(=O)NCc3cccc(n1nc(C(C)(C)C)cc1NC(=O)Nc2ccccc2)c3)n4,CHEMBL1209564_active,MK14,Active
+Clc4ccc(c2[nH]c(c1ccccc1)nc2c3ccncc3)cc4Cl,CHEMBL69929_active,MK14,Active
+CSc4nccc(c2c(c1ccccc1)nc3nc(N)ccn23)n4,CHEMBL119849_active,MK14,Active
+CSc5nc(c1ccc(F)cc1)c(c4ccnc(NC2CCc3ccccc23)c4)[nH]5,CHEMBL494871_active,MK14,Active
+CCCNc4nccc(c3c(c1ccc(F)cc1)nc2CC[C@@H](CO)n23)n4,CHEMBL198756_active,MK14,Active
+O=C(Nc2cc(C#N)cc(N1CCOCC1)c2)C(=O)c4ccc(OCCN3CCOCC3)c5ccccc45,CHEMBL1209838_active,MK14,Active
+Nc4nccc(c2[nH]c(Cc1cccc(C#N)c1)nc2c3ccc(F)cc3)n4,CHEMBL519294_active,MK14,Active
+CN5CCC(O)(c4cn(c2ccnc(NC1CCCC1)n2)c(c3cccc(C(F)(F)F)c3)n4)CC5,CHEMBL118258_active,MK14,Active
+C[C@H](Nc4nccc(c2c(c1ccc(F)cc1)c(=O)n3CCCCn23)n4)c5ccccc5,CHEMBL93282_active,MK14,Active
+C[C@H]3CN(C(=O)c2cc1c(C(=O)C(=O)N(C)C)cn(C)c1cc2Cl)[C@H](C)CN3C4CCc5ccccc45,CHEMBL600583_active,MK14,Active
+COc2nc1[nH]cc(C(=O)C(=O)N(C)C)c1cc2C(=O)N3CCc4c(C3)cnn4c5ccccc5Cl,CHEMBL394599_active,MK14,Active
+COc2nc1[nH]cc(C(=O)C(=O)N(C)C)c1cc2C(=O)N3CCn4c(C3)cnc4c5ccc(F)cc5F,CHEMBL397975_active,MK14,Active
+CC(C)C[C@H]5CN(c4cc(c1ccncc1)c(c2cccc3ccccc23)nn4)CCN5,CHEMBL193563_active,MK14,Active
+Nc3c(C(=O)c2cccc(c1ccncc1)c2)cnn3c4ccc(F)cc4F,CHEMBL206187_active,MK14,Active
+CSc4nc(c1ccc(F)cc1)c(c3ccnc(Nc2ccccc2)c3)[nH]4,CHEMBL321494_active,MK14,Active
+CC(C)n3c(=O)n(C)c4cc(c1ocnc1c2ccc(F)cc2)ccc34,CHEMBL195016_active,MK14,Active
+O/N=c4\c(=O)n(Cc2cc(F)cc1COCOc12)c5cccc(CCc3ccccc3)c45,CHEMBL559885_active,MK14,Active
+CCC(C)Nc3cc(c2c(c1ccc(F)cc1)noc2C(C)C)ccn3,CHEMBL569551_active,MK14,Active
+CC(C)(C)c4cc(NC(=O)Nc1ccccc1)n(c3cccc(CNC(=O)C2C[C@H]2C(O)=O)c3)n4,CHEMBL1209637_active,MK14,Active
+COc4cc3ncnc(Nc2cc(NC(=O)c1cccc(N(C)C)c1)ccc2C)c3cc4OC,CHEMBL364576_active,MK14,Active
+COc5cc4ncnc(Nc3cc(NC(=O)c2ccnc(N1CCOCC1)c2)ccc3C)c4cc5OCCN6CCCC6,CHEMBL184659_active,MK14,Active
+COc5cc4ncnc(Nc3cc(NC(=O)c2ccnc(N1CCOCC1)c2)ccc3C)c4cc5OCCN(C)C,CHEMBL188114_active,MK14,Active
+CN5CCCC(COc4nccc(Nc3cc(NC(=O)c2ccnc(N1CCOCC1)c2)ccc3C)n4)C5,CHEMBL365614_active,MK14,Active
+Cc3ccc(NC(=O)c2cccc(N1CCOCC1)c2)cc3NC(=O)c5ccc(OCc4ccccc4)cc5,CHEMBL365929_active,MK14,Active
+Clc5ccc(c3n[nH]c(C2CCN(C1CCOC1)CC2)c3c4ccncn4)cc5,CHEMBL1092001_active,MK14,Active
+NC(=O)c5cccc(Cc4nc(c1ccc(F)cc1)c(c3ccnc(NC2CC2)n3)[nH]4)c5,CHEMBL519620_active,MK14,Active
+COC(=O)c1oc(C(C)(C)C)cc1NC(=O)Nc2cccc(Cl)c2Cl,CHEMBL18525_active,MK14,Active
+Cc2ccc(NC(=O)c1cccs1)cc2c4ccc(C(=O)NCC3CC3)cc4,CHEMBL477791_active,MK14,Active
+Cn3c(=O)c(c1c(Cl)cccc1Cl)cc4cnc(Nc2ccc(NCC(O)CO)cc2)nc34,CHEMBL567068_active,MK14,Active
+CCOC(=O)Nc3ccc(Oc2ccc(NC(=O)Nc1cc(C(C)(C)C)nn1C)cc2)cc3,CHEMBL41310_active,MK14,Active
+CSc4nc(c1ccc(F)cc1)c(c3ccnc(Oc2ccc(C)cc2)c3)[nH]4,CHEMBL480957_active,MK14,Active
+CC(C)(C)c4cc(NC(=O)C(=O)c2ccc(OCCN1CCOCC1)c3ccccc23)cc(C#N)c4,CHEMBL1209837_active,MK14,Active
+CC(C)c3nnc4ccc(c1cnoc1c2cc(F)ccc2F)cn34,CHEMBL386033_active,MK14,Active
+Fc4ccc(S(=O)(=O)Nc3ccc2N(c1c(Cl)cccc1Cl)C(=O)NCc2c3)cc4Cl,CHEMBL120300_active,MK14,Active
+Fc4ccc(c2[nH]c(C1CCCCC1)nc2c3ccncc3)cc4,CHEMBL69331_active,MK14,Active
+Cc5cccc(c2nc(c1ccc(S(C)(=O)=O)cc1)sc2c4ccnc(NC(=O)Cc3ccccc3)c4)c5,CHEMBL197799_active,MK14,Active
+CNC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc2ccc(C)cc2,CHEMBL18754_active,MK14,Active
+Fc5ccc(c3[nH]cc(C2=C[C@@H]1CCCN1CC2)c3c4ccncc4)cc5,CHEMBL1209288_active,MK14,Active
+CCNC(=O)c3ccc(C)c(N2Cc1nc(NC(C)C)sc1C2=O)c3,CHEMBL254169_active,MK14,Active
+Oc3c(c1ccc(F)cc1)c(c2ccncc2)nn3c4ccc(Cl)cc4,CHEMBL91730_active,MK14,Active
+Cn1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(Sc2ccc(O)cc2)cc3,CHEMBL290971_active,MK14,Active
+CSc4nc(c1ccc(F)cc1)c(c3ccnc(NCC2CCCO2)c3)[nH]4,CHEMBL480952_active,MK14,Active
+Cn5c(NC[C@@H](N)Cc1ccccc1)nc(c2ccncc2)c(c4ccc3ccccc3c4)c5=O,CHEMBL585902_active,MK14,Active
+OCCN4CCC(c2[nH]nc(c1ccc(Cl)cc1)c2c3ccncn3)CC4,CHEMBL1093007_active,MK14,Active
+CC(C)(C)c2cc(NC(=O)Nc1cccc(Cl)c1Cl)on2,CHEMBL292482_active,MK14,Active
+Cc1cccc(Cl)c1NC(=O)c3cnc(NC2CCC2)s3,CHEMBL255428_active,MK14,Active
+Cc5cccc(c2nc(c1ccc(S(C)(=O)=O)cc1)sc2c4ccnc(NC(=O)c3ccccc3)c4)c5,CHEMBL371716_active,MK14,Active
+CC(C)CC(=O)Nc3ccc(Cc2ccc(NC(=O)Nc1cc(C(C)(C)C)nn1C)cc2)cc3,CHEMBL415679_active,MK14,Active
+CC(=O)N4CCCC(C(=O)Nc3cc(c2ccnc(Nc1ccccc1)c2)ccn3)C4,CHEMBL203225_active,MK14,Active
+Clc1ccccc1n5ncc4CN(C(=O)c2cccc3[nH]ccc23)CCc45,CHEMBL388252_active,MK14,Active
+Fc4ccc(c2ncn(C1CCNCC1)c2c3ccncc3)cc4,CHEMBL279416_active,MK14,Active
+COc5ccc(CNc4nccc(c2[nH]c(c1ccccc1)nc2c3ccccc3)n4)cc5,CHEMBL68572_active,MK14,Active
+C[C@H](Nc4nccc(c2c(c1ccc(F)cc1)c(=O)n3CCCn23)n4)C5CCCCC5,CHEMBL93857_active,MK14,Active
+CC(C)Nc4cc(c2nc1cccnc1nc2c3ccc(F)cc3)ccn4,CHEMBL576242_active,MK14,Active
+CNC(=O)c3cc(Oc2ccc(NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)cc2)ccn3,CHEMBL1336_active,MK14,Active
+Cc4cc(C(=O)NCC(=O)NCc3cccc(n1nc(C(C)(C)C)cc1NC(=O)Nc2ccccc2)c3)no4,CHEMBL1209342_active,MK14,Active
+Cc1cccc(Cl)c1NC(=O)c3cnc(NC2CC2)s3,CHEMBL258403_active,MK14,Active
+Nc3c(C(=O)c2cccc(c1cccn(=O)c1)c2)cnn3c4ccc(F)cc4F,CHEMBL380755_active,MK14,Active
+Nc3c(C(=O)c2cccc(c1cccnc1)c2)cnn3c4ccc(F)cc4F,CHEMBL203926_active,MK14,Active
+CC(Nc4cc(c2[nH]c(SCc1ccc(S(C)=O)cc1)nc2c3ccc(F)cc3)ccn4)c5ccccc5,CHEMBL109732_active,MK14,Active
+Cc4nnc(c3ccc(C)c(c2ccc(C(=O)NCc1ccc(NS(C)(=O)=O)cc1)cc2)c3)o4,CHEMBL271272_active,MK14,Active
+Cc2ccc(c1nnc(C)o1)cc2c4ccc(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)cc4,CHEMBL408476_active,MK14,Active
+Nc1cc(F)ccc1Nc4ccc3C(=O)c2ccccc2COc3c4,CHEMBL218961_active,MK14,Active
+CN5CCC(Oc4nccc(Nc3cc(NC(=O)c2ccnc(N1CCOCC1)c2)ccc3C)n4)CC5,CHEMBL185315_active,MK14,Active
+CCCN5CCC(Oc4nccc(Nc3cc(NC(=O)c2cccc(N1CCOCC1)c2)ccc3C)n4)CC5,CHEMBL361431_active,MK14,Active
+COC4CCC(C(=O)Nc3cc(c2ccnc(Nc1ccc(F)cc1)c2)ccn3)CC4,CHEMBL202676_active,MK14,Active
+Clc1ccccc1n5ncc4CN(C(=O)c3ccc2cc[nH]c2c3)CCc45,CHEMBL242908_active,MK14,Active
+Cn4cc(C(=O)N1CCc2c(C1)cnn2c3ccccc3Cl)c5ccccc45,CHEMBL242697_active,MK14,Active
+CCCC(=O)Nc3ccc(C)c(c2ccc(C(=O)NCC1CC1)cc2)c3,CHEMBL476533_active,MK14,Active
+Cn1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(Cc2ccncc2)cc3,CHEMBL288812_active,MK14,Active
+Cc2cc(C(=O)NCCN1CCOCC1)ccc2c4c(N)c(C(=O)c3ccc(F)cc3F)ccn4=O,CHEMBL559462_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c3ccc(C(=O)NCCCO)cc3,CHEMBL477348_active,MK14,Active
+Cn1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(CSc2ccncc2)cc3,CHEMBL40138_active,MK14,Active
+CC(C)(C)c2cc(NC(=O)Nc1cccc(Cl)c1Cl)[nH]n2,CHEMBL62459_active,MK14,Active
+CONC(=O)c3ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N1CCCN(C)CC1)n2)c3,CHEMBL225088_active,MK14,Active
+CN5CCC(n2cnc(c1ccc(F)cc1)c2c4ccnc(NCc3ccccc3)n4)CC5,CHEMBL95365_active,MK14,Active
+CCN(C(=O)c2ccc1CCCc1c2)c4ccnc(N[C@@H](C)c3ccccc3)n4,CHEMBL1091260_active,MK14,Active
+CSc4nc(c1ccc(F)cc1)c(c3ccnc(NCc2cccs2)c3)[nH]4,CHEMBL452471_active,MK14,Active
+Fc4ccc(c2ncn(CCCNC(=O)c1ccccc1)c2c3ccncc3)cc4,CHEMBL199247_active,MK14,Active
+COCCNc5nccc(c3[nH]c(C2OCC(C)(C(=O)NCC1CC1)CO2)nc3c4ccc(F)cc4)n5,CHEMBL67911_active,MK14,Active
+CC(C)(C)c3cc(NC(=O)NCc1ccccc1)n(c2ccccc2)n3,CHEMBL84928_active,MK14,Active
+CNc4ncnc(c1cccnc1Oc3cc(NC(=O)c2cccc(OC(F)(F)C(F)F)c2)ccc3C)n4,CHEMBL246356_active,MK14,Active
+CSc5nc(c1ccc(F)cc1)c(c4ccnc(NC2CCCc3ccccc23)c4)[nH]5,CHEMBL494879_active,MK14,Active
+Clc5ccc(c3n[nH]c(C2CCN(Cc1ccncc1)CC2)c3c4ccncn4)cc5,CHEMBL1093301_active,MK14,Active
+Fc4ccc(c3c(c2ccnc(Oc1ccccc1)n2)n(CC=O)oc3=O)cc4,CHEMBL196369_active,MK14,Active
+C[C@@H]3CN(c1n[nH]c2c(Cl)cccc12)[C@@H](C)CN3C(=O)c5cc4c(C(=O)C(=O)N(C)C)cn(C)c4cc5Cl,CHEMBL605790_active,MK14,Active
+Fc4ccc(c2n[nH]c(C1CCCNC1)c2c3ccncc3)cc4,CHEMBL1091552_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c4ccc3nc(N)[nH]c(=O)c3c4,CHEMBL496313_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c5ccc4[nH]c(=O)ccc4c5,CHEMBL495917_active,MK14,Active
+CC(C)[C@H](C)Nc3cc(c1[nH]c(=O)[nH]c1c2ccc(F)cc2)ccn3,CHEMBL1173078_active,MK14,Active
+CCn3c(=O)n(CC)c4cc(c1[nH]cnc1c2cccc(C)c2)ccc34,CHEMBL170631_active,MK14,Active
+Fc4ccc(c2cc(c1ccc(C#N)cc1)[nH]c2c3ccncc3)cc4,CHEMBL158989_active,MK14,Active
+CCOc3cccc4c(c1ccncc1)c(c2ccc(F)cc2)nn34,CHEMBL520564_active,MK14,Active
+Cn4cc(\C=c2/oc1cccc(O)c1c2=O)c5c(c3ccc(C(=O)NCCO)cc3)ccnc45,CHEMBL1092754_active,MK14,Active
+COc5cc4ncnc(Nc3cc(NC(=O)c2ccnc(N1CCOCC1)c2)ccc3C)c4cc5OCCN6CCCCC6,CHEMBL188167_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(N1CCOCC1)c2)cc3Nc5ccnc(NCCCN4CCCC4)n5,CHEMBL426969_active,MK14,Active
+CCOc3ccc(C(=O)Nc2cc(NC(=O)c1cccc(N(C)C)c1)ccc2C)cc3OCC,CHEMBL187378_active,MK14,Active
+CN(C)c4cccc(C(=O)Nc3ccc(C)c(NC(=O)c2ccc(OCc1ccccn1)cc2)c3)c4,CHEMBL366255_active,MK14,Active
+Cc5cccc(n1nc(C(C)(C)C)cc1NC(=O)Nc4cccc(Nc2ncnc3ccc(N(=O)=O)cc23)c4)c5,CHEMBL526560_active,MK14,Active
+CNc6ncc5cc(c3c(C)ccc4c(Nc2ccc1c(NC(=O)C1(C)C)c2)nccc34)ccc5n6,CHEMBL576985_active,MK14,Active
+CC(C)(C)c4cc(NC(=O)Nc1ccccc1)n(c3cccc(CNC(=O)CNC(=O)c2cccnc2)c3)n4,CHEMBL1209276_active,MK14,Active
+Fc4ccc(c2c(c1ccncc1)[nH]c3nccnc23)cc4,CHEMBL143307_active,MK14,Active
+Cc1ccc(C(N)=O)cc1Nc5nc(NC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)nc(N[C@H]4CCNC4)n5,CHEMBL224956_active,MK14,Active
+CCNC(=O)c4ccc(C)c(N3CC2N=C(NC1CCCC1)SC2C3=O)c4,CHEMBL254365_active,MK14,Active
+CCCNc5nccc(c4c(c1ccc(F)cc1)nc3CC[C@@H](Cc2ccc(OC)cc2)n34)n5,CHEMBL1094013_active,MK14,Active
+CCCNc5nccc(c4c(c1ccc(F)cc1)nc3CC[C@@H](COCc2ccc(OC)cc2)n34)n5,CHEMBL383348_active,MK14,Active
+C[C@H](Nc4nccc(N(CC1CCNCC1)C(=O)c3ccc2OCCc2c3)n4)c5ccccc5,CHEMBL1090230_active,MK14,Active
+C[C@H](Nc4nccc(c2c(c1ccc(F)cc1)ncn2Cc3cccc(C(N)=O)c3)n4)c5ccccc5,CHEMBL481354_active,MK14,Active
+N[C@H](CNc3cc(c1ccncn1)c(c2cccc(C(F)(F)F)c2)nn3)Cc4ccccc4,CHEMBL197267_active,MK14,Active
+Nc4nccc(c2[nH]c(c1ccccc1)nc2c3ccccc3)n4,CHEMBL302728_active,MK14,Active
+CC(C)(C)c4cc(NC(=O)Nc1ccccc1)n(c3cccc(CNC(=O)C2CCCC[C@H]2C(O)=O)c3)n4,CHEMBL1209638_active,MK14,Active
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1C)cc2c5ccc4nc(Nc3ccccc3)ncc4c5,CHEMBL215863_active,MK14,Active
+Cc2ccc(C(=O)NCCCC1CCCCC1)cc2C(=O)Nc3ccc(N)nc3,CHEMBL520718_active,MK14,Active
+COc2ccc(CNC1CCCC1)cc2c4[nH]nc5nc(Nc3ccc(F)cc3F)ccc45,CHEMBL425393_active,MK14,Active
+CC(C)(C)c2cc(NC(=O)Nc1cccc(Cl)c1Cl)no2,CHEMBL302379_active,MK14,Active
+CCOc5ccc4c(c2c1CCCn1nc2c3cccc(C)n3)ccnc4c5,CHEMBL120587_active,MK14,Active
+Cc5cccc(n1nc(C(C)(C)C)cc1C(=N\O)\C(=O)Nc3ccc(OCCN2CCOCC2)c4ccccc34)c5,CHEMBL450809_active,MK14,Active
+CC5(C(=O)N1CCOCC1)COC(c4nc(c2ccc(F)cc2)c(c3ccncc3)[nH]4)OC5,CHEMBL308003_active,MK14,Active
+Nc3c(C(=O)c2cccc(C#CCN1CCCCC1)c2)cnn3c4ccc(F)cc4,CHEMBL382175_active,MK14,Active
+Fc6ccc(c2ncn(C1CCNCC1)c2c5ccnc(Oc4ccc(c3ccccc3)cc4)n5)cc6,CHEMBL14187_active,MK14,Active
+COC(=O)c4cn3ncnc(c1c(O)[nH]c2cc(F)ccc12)c3c4C,CHEMBL400486_active,MK14,Active
+CSc4nc(c1ccc(F)cc1)c(c3ccnc(NCc2ccco2)c3)[nH]4,CHEMBL481882_active,MK14,Active
+CC(C)c2onc(c1ccc(F)cc1)c2c4ccnc(NC3CCOCC3)c4,CHEMBL569552_active,MK14,Active
+COc2nc1[nH]cc(C(=O)C(=O)N(C)C)c1cc2C(=O)N4CCC(Cc3ccc(F)cc3)CC4,CHEMBL597429_active,MK14,Active
+Cc1cccc(Cl)c1NC(=O)c3cnc(Nc2ccccc2)s3,CHEMBL186177_active,MK14,Active
+CN4CCN(c3ccc(Nc2ncc(NC(=O)c1cc(NC(C)=O)ccc1C)cn2)cc3)CC4,CHEMBL271201_active,MK14,Active
+CC(C)(C)c5cc(NC(=O)Nc2ccc(OCCN1CCOCC1)c3ccccc23)n(Cc4ccccc4)n5,CHEMBL141294_active,MK14,Active
+CN(CC(C)(C)C)c4nc(N[C@H]1CCNC1)nc(Nc3cc(C(=O)NCc2ccccc2)ccc3C)n4,CHEMBL415169_active,MK14,Active
+CCN(C(=O)c2ccc1ccccc1c2)c4ccnc(N[C@@H](C)c3ccccc3)n4,CHEMBL1092974_active,MK14,Active
+Fc4cc(N1CCOCC1)cc(C(=O)Nc3ccc(Cl)c(COc2cccnc2)c3)c4,CHEMBL194436_active,MK14,Active
+CNC(=O)c4ccc(C)c(Nc2ncnc3n(c1ccccn1)ncc23)c4,CHEMBL258653_active,MK14,Active
+CC(C)(C)c4cc(NC(=O)Nc1ccccc1)n(c3cccc(CNC(=O)CN2CCCC2=O)c3)n4,CHEMBL1209407_active,MK14,Active
+Fc1cccc(F)c1C(=O)N2CCc3c(C2)cnn3c4ccccc4Cl,CHEMBL242482_active,MK14,Active
+CN1C[C@@H]2C[C@H]1CN2c7ccc(c5ccnc6c(c3cccc(O)c3)c(c4ccncc4)nn56)cc7,CHEMBL1087650_active,MK14,Active
+Fc4ccc(c2ncn(CCCNCc1ccccc1)c2c3ccncc3)cc4,CHEMBL129748_active,MK14,Active
+Fc4ccc(c2ncn(CCCOc1ccccc1)c2c3ccncc3)cc4,CHEMBL339699_active,MK14,Active
+CCn4c(=O)n(CC)c5cc(c2[nH]c(c1cccnc1)nc2c3cccc(C)c3)ccc45,CHEMBL172286_active,MK14,Active
+Cc5cccc(c2nc(C1CCNCC1)[nH]c2c4ccc3n(C)c(=O)n(C)c3c4)c5,CHEMBL172232_active,MK14,Active
+CSc4nc(c1ccc(F)cc1)c(c3ccnc(NCc2ccccn2)c3)[nH]4,CHEMBL481883_active,MK14,Active
+Fc4ccc(Sc3ccc2c(c1c(Cl)cccc1Cl)c(=O)cnn2n3)c(F)c4,CHEMBL1080052_active,MK14,Active
+Cc2ccc(NC(=O)CC1CC1)cc2c4ccc(C(=O)NCC3CC3)cc4,CHEMBL516908_active,MK14,Active
+COc4c(NC(=O)C(=O)c2ccc(OCCN1CCOCC1)c3ccccc23)cc(C(C)(C)C)cc4C(=O)NC5CC5,CHEMBL1208830_active,MK14,Active
+CCN(C(=O)c2ccc1occc1c2)c4ccnc(N[C@@H](C)c3ccccc3)n4,CHEMBL1093219_active,MK14,Active
+CCN4CCN(Cc3ccc(NC(=O)Nc2ccc(Oc1cc(NC)ncn1)cc2)cc3C(F)(F)F)CC4,CHEMBL574738_active,MK14,Active
+OC4(c3nc(c1ccc(F)cc1)c(c2ccncc2)[nH]3)CCCCCC4,CHEMBL277409_active,MK14,Active
+Fc5ccc(c4c(c2ccnc(NC1CC1)n2)n3CCCn3c4=O)cc5,CHEMBL94178_active,MK14,Active
+Cc4cccc(c1[nH]ncc1c2ccnc3ccccc23)n4,CHEMBL129677_active,MK14,Active
+COc5cc(Nc4ncnc(n2c(Nc1c(C)cccc1C)nc3ccccc23)n4)cc(OC)c5OC,CHEMBL270692_active,MK14,Active
+COc4c(NC(=O)C(=O)c2ccc(c1cccnc1)c3ccccc23)cc(C(C)(C)C)cc4C#N,CHEMBL1208955_active,MK14,Active
+C[C@H](Nc4nccc(c2[nH]c(Cc1cccc(C(N)=O)c1)nc2c3ccc(F)cc3)n4)c5ccccc5,CHEMBL481761_active,MK14,Active
+COc3c(NC(=O)Nc1cccc2ccccc12)cc(C(C)(C)C)cc3NS(C)(=O)=O,CHEMBL245230_active,MK14,Active
+CC(=O)Nc4cccc(NC(=O)c3ccc(C)c(c2ccc(C(=O)Nc1cccc(C#N)c1)cc2)c3)c4,CHEMBL476752_active,MK14,Active
+OC4(c3nc(c1ccc(F)cc1)c(c2ccncc2)[nH]3)CCCC4,CHEMBL23828_active,MK14,Active
+Fc4ccc(c2ncn(C1CC1)c2c3ccncc3)cc4,CHEMBL126023_active,MK14,Active
+CSc1ccccc1n3cnc(c2ccc(F)cc2)c3c4ccncc4,CHEMBL338820_active,MK14,Active
+Fc4ccc(c2ncn(CCCSc1ccccc1)c2c3ccncc3)cc4,CHEMBL129240_active,MK14,Active
+CN5CCC(N(C)c4nccc(Nc3cc(NC(=O)c2ccnc(N1CCOCC1)c2)ccc3C)n4)CC5,CHEMBL366080_active,MK14,Active
+CC(C)Nc4cc(c2nc1ccccc1nc2c3ccc(F)cc3)ccn4,CHEMBL565564_active,MK14,Active
+CCOCn2oc(=O)c(c1ccc(F)cc1)c2c4ccnc(N[C@@H](C)c3ccccc3)n4,CHEMBL436102_active,MK14,Active
+CC(CN(C)c3nc(N[C@H]1CCNC1)nc(Nc2cc(C(N)=O)ccc2C)n3)c4ccccc4,CHEMBL441557_active,MK14,Active
+CC(C)C3=NNC2C=CC(CCc1ccc(F)cc1F)=CN23,CHEMBL610487_active,MK14,Active
+Fc4ccc(c2c(c1ccncc1)oc3cccnc23)cc4,CHEMBL142523_active,MK14,Active
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1)cc2C(=O)Nc3cnc(N)nc3,CHEMBL272902_active,MK14,Active
+Cc2ccc(C(=O)NC1CC1)cc2c4ccc3[nH]ncc3c4,CHEMBL495902_active,MK14,Active
+Cc4ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(OCCN2CCOCC2)cc3)cc4,CHEMBL101035_active,MK14,Active
+CN4CCC(O)(c3nc(c1ccc(F)cc1)c(c2ccncc2)[nH]3)CC4,CHEMBL281145_active,MK14,Active
+Fc4ccc(c2[nH]c(c1c(F)c(F)nc(F)c1F)nc2c3ccncc3)cc4,CHEMBL63442_active,MK14,Active
+CCn4c(=O)n(CC)c5cc(c2c(c1ccc(F)cc1)ncn2C3CCNCC3)ccc45,CHEMBL355790_active,MK14,Active
+COc4c(NC(=O)Cc2ccc(OCCN1CCOCC1)c3ccccc23)cc(C(C)(C)C)cc4NS(C)(=O)=O,CHEMBL1208889_active,MK14,Active
+Cc3ccc(NC(=O)c2ccnc(N1CCOCC1)c2)cc3Nc5ccnc(NCCCN4CCOCC4)n5,CHEMBL359797_active,MK14,Active
+Cc3ccc(NC(=O)c2cccc(N1CCOCC1)c2)cc3NC(=O)c5ccc(OCc4cccnc4)cc5,CHEMBL182396_active,MK14,Active
+Cc2ccc(C(=O)NCC1CC1)cc2c4ccc(C(=O)NCC3CC3)cc4,CHEMBL476978_active,MK14,Active
+CN(C)C(=O)C(=O)c4ccc3[nH]c(C)c(C(=O)N2CCC(Cc1ccc(F)cc1)CC2)c3c4,CHEMBL603682_active,MK14,Active
+CCN(C(=O)c2cccc1CCOc12)c4ccnc(N[C@@H](C)c3ccccc3)n4,CHEMBL1091259_active,MK14,Active
+COc3ccc(N(C(=O)Nc1ccccc1Cl)c2ccnc(N[C@@H](C)C(C)(C)O)n2)cc3,CHEMBL379760_active,MK14,Active
+CNc5ncc4cc(c3cc(C(=O)Nc2ccc(OC1CCN(C)CC1)cc2)ccc3C)ccc4n5,CHEMBL427226_active,MK14,Active
+COc2ccc(CNC1CCOCC1)cc2c4[nH]nc5nc(Nc3ccc(F)cc3F)ccc45,CHEMBL200017_active,MK14,Active
+Fc5ccc(c4c(c2ccnc(NCC1CC1)n2)n3CCCn3c4=O)cc5,CHEMBL90424_active,MK14,Active
+Cc5ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc4cccc(Nc2ccnc3ccc(N(=O)=O)cc23)c4)cc5,CHEMBL568874_active,MK14,Active
+O=C(NCCN1CCCCC1)c5ccc(c4cc(c2ccncc2)c(c3ccccc3)[nH]4)cc5,CHEMBL90169_active,MK14,Active
+CSc4nc(c1ccc(F)cc1)c(c3ccnc(NCc2cccnc2)c3)[nH]4,CHEMBL482112_active,MK14,Active
+Cc4nc(c3ccc(c2cc(C(=O)NC1CC1)ccc2C)cc3)no4,CHEMBL496130_active,MK14,Active

Actives/actives_table_NRAM.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
+CCC[C@@](C)(OC)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1/C=C\C,CHEMBL400553_active,NRAM,Active
+CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(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]2CCC=CCO2,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
+CO[C@@H](C=C)[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]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,CHEMBL147283_active,NRAM,Active
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,CHEMBL1161290_active,NRAM,Active
+CO[C@@H](CC=C)[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]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=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
+CC[C@@H](CC=C)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]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(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
+CCC[C@@](C)(O)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1/C=C\C,CHEMBL251787_active,NRAM,Active
+CCC[C@H](O)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1/C=C\C,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/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H](O)CC=C,CHEMBL253625_active,NRAM,Active
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,CHEMBL73669_active,NRAM,Active
+CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,CHEMBL352318_active,NRAM,Active
+CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(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\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H](O)C=C,CHEMBL399060_active,NRAM,Active
+CC(=O)Nc1ccc(C(O)=O)cc1NC(N)=N,CHEMBL55440_active,NRAM,Active
+CC[C@H](O)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1/C=C\C,CHEMBL253839_active,NRAM,Active
+CC[C@H](CC=C)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]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,CHEMBL348066_active,NRAM,Active
+CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,CHEMBL167253_active,NRAM,Active
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCC2,CHEMBL23009_active,NRAM,Active
+CCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,CHEMBL317571_active,NRAM,Active
+CC1CCC(C)N1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,CHEMBL163966_active,NRAM,Active
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,CHEMBL318452_active,NRAM,Active
+CC(=O)NC([C@@H]2CCC(=C1SCCCS1)C2)C(O)=O,CHEMBL57348_active,NRAM,Active
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCC2,CHEMBL278852_active,NRAM,Active
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCC[C@@H]2CO,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]2CC=CCO2,CHEMBL254885_active,NRAM,Active
+CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,CHEMBL79499_active,NRAM,Active
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCC2,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]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,CHEMBL430814_active,NRAM,Active
+CCCN(CCCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,CHEMBL352694_active,NRAM,Active
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCC2,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]2CC=CCO2,CHEMBL400552_active,NRAM,Active
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2C3CCCC2CC3,CHEMBL22808_active,NRAM,Active
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCC2,CHEMBL280383_active,NRAM,Active
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCOCC2,CHEMBL22803_active,NRAM,Active
+CCCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,CHEMBL22943_active,NRAM,Active
+CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCOCC2,CHEMBL292853_active,NRAM,Active
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCCC2,CHEMBL423292_active,NRAM,Active
+CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2cc[nH]n2,CHEMBL362993_active,NRAM,Active
+CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,CHEMBL442774_active,NRAM,Active
+CCC(CC)Nc1cc(C(O)=O)ccc1N2C(=O)CCC2(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]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,CHEMBL350474_active,NRAM,Active
+CC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,CHEMBL25495_active,NRAM,Active
+CC1CCN(C)N1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,CHEMBL1161504_active,NRAM,Active
+CCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,CHEMBL25333_active,NRAM,Active
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCCC2,CHEMBL51955_active,NRAM,Active
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,CHEMBL81083_active,NRAM,Active
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCC2,CHEMBL406252_active,NRAM,Active
+CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,CHEMBL113191_active,NRAM,Active
+CC1CCC(C)N1C(=O)[C@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,CHEMBL436250_active,NRAM,Active
+CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCC2,CHEMBL57800_active,NRAM,Active
+CCCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,CHEMBL301233_active,NRAM,Active
+CCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,CHEMBL294169_active,NRAM,Active
+CN(C1CCCCC1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,CHEMBL320788_active,NRAM,Active
+CCCN(CC1CC1)C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,CHEMBL292393_active,NRAM,Active
+CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCSCC2,CHEMBL411601_active,NRAM,Active
+CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,CHEMBL418456_active,NRAM,Active
+CC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,CHEMBL294700_active,NRAM,Active
+CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2ccon2,CHEMBL365976_active,NRAM,Active
+CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2ccno2,CHEMBL190819_active,NRAM,Active
+CCC2(CC)CN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)C2,CHEMBL22349_active,NRAM,Active
+CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,CHEMBL167936_active,NRAM,Active
+CCC1CCC(CC)N1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,CHEMBL168147_active,NRAM,Active
+CC1CCCN1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,CHEMBL164976_active,NRAM,Active
+CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2nccs2,CHEMBL373336_active,NRAM,Active
+CCCCc2nnc([C@@H]1OC(C(O)=O)=C[C@H](N)[C@H]1NC(C)=O)n2CCC,CHEMBL70936_active,NRAM,Active
+CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2cscn2,CHEMBL426810_active,NRAM,Active
+CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2ncc[nH]2,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@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCC2,CHEMBL441790_active,NRAM,Active
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1Oc2ccccc2,CHEMBL298659_active,NRAM,Active
+CC(C)C[C@H](NC(C)=O)[C@@H]1O[C@@H](C(O)=O)C[C@H]1c2c[nH]cn2,CHEMBL182628_active,NRAM,Active
+CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2c[nH]cn2,CHEMBL195871_active,NRAM,Active
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,CHEMBL310217_active,NRAM,Active
+CCN(Cc1ccccc1)C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,CHEMBL56700_active,NRAM,Active
+CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCC2,CHEMBL294427_active,NRAM,Active
+CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCCC2,CHEMBL293591_active,NRAM,Active

Actives/actives_table_PA2GA.csv

@@ -0,0 +1,100 @@
+SMILES,Molecule Name,Target Name,Type
+CCCCCCCCCCCCNC(=O)Cn2cc(Cc1cncnc1)c(=O)nc2SCc3ccc(F)cc3,CHEMBL85885_active,PA2GA,Active
+CCCCCCCCCCCCN(C)C(=O)Cn2cc(Cc1cnc(O)nc1)c(=O)nc2SCc3ccc(F)cc3,CHEMBL159260_active,PA2GA,Active
+CCCCCCCCCCCCN(C)C(=O)Cn2cc(Cc1cnc(OC)nc1)c(=O)nc2SCc3ccc(F)cc3,CHEMBL57713_active,PA2GA,Active
+CCCCCCCCCCCCN(C)C(=O)Cn2cc(Cc1cncnc1)c(=O)nc2SCc3ccc(F)cc3,CHEMBL87741_active,PA2GA,Active
+C[C@@H]5CC[C@]4(C(O)=O)CC[C@]3(C)C(=CC[C@H]2[C@@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC[C@@]23C)[C@@H]4[C@H]5C,CHEMBL169_active,PA2GA,Active
+CCCCCCCCN(C)C(=O)Cn2cc(Cc1cnc(OCC)nc1)c(=O)nc2SCc3ccc(F)cc3,CHEMBL159838_active,PA2GA,Active
+Cc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc3ccccc3c4ccccc4,CHEMBL357979_active,PA2GA,Active
+Cc4c(C(=O)C(N)=O)c3c(OCC(=O)NS(=O)(=O)c1ccccc1)cc2CCCCc2c3n4Cc5ccccc5,CHEMBL180576_active,PA2GA,Active
+CCCCCCCCN(C)C(=O)Cn2cc(Cc1cnc(OC)nc1)c(=O)nc2SCc3ccc(F)cc3,CHEMBL162753_active,PA2GA,Active
+CCCCCCCCN(C)C(=O)Cn2cc(Cc1cnc(O)nc1)c(=O)nc2SCc3ccc(F)cc3,CHEMBL159308_active,PA2GA,Active
+CCc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc3ccccc3Cc4ccccc4,CHEMBL436456_active,PA2GA,Active
+Cc3c(C(=O)C(N)=O)c2c(OCC(O)=O)cc1ccccc1c2n3CC4CCCCC4,CHEMBL425696_active,PA2GA,Active
+CCCCCCCCCCCCN(C)C(=O)Cn2cc(Cc1cnc(=O)n(C)c1)c(=O)nc2SCc3ccc(F)cc3,CHEMBL158383_active,PA2GA,Active
+CCCCCCCCN(C)C(=O)Cn2cc(Cc1cnc(=O)n(CCO)c1)c(=O)nc2SCc3ccc(F)cc3,CHEMBL161747_active,PA2GA,Active
+CCCCCCCCN(C)C(=O)Cn2cc(Cc1cnc(=O)n(CC(=O)NC)c1)c(=O)nc2SCc3ccc(F)cc3,CHEMBL350791_active,PA2GA,Active
+CCc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc3ccccc3c4ccccc4,CHEMBL356606_active,PA2GA,Active
+NC(=O)C(=O)c4c(C1CC1)n(Cc2ccccc2c3ccccc3)c5cccc(OCC(O)=O)c45,CHEMBL347957_active,PA2GA,Active
+Cc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc3c(Cl)cccc3Cl,CHEMBL345488_active,PA2GA,Active
+Cc3c(C(=O)C(N)=O)c2c(OCC(O)=O)cc1CCCc1c2n3Cc4ccccc4,CHEMBL361552_active,PA2GA,Active
+CCCCCCCCNC(=O)Cn2cc(Cc1cncnc1)c(=O)nc2SCc3ccc(F)cc3,CHEMBL82900_active,PA2GA,Active
+CCc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc3ccccc3,CHEMBL148674_active,PA2GA,Active
+CCc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc3cccc(Cl)c3,CHEMBL345986_active,PA2GA,Active
+CCc3c(C(=O)C(N)=O)c2c(OCC(O)=O)cc1CCCc1c2n3Cc4ccccc4,CHEMBL179658_active,PA2GA,Active
+Cc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc4cccc(c3ccccc3)c4,CHEMBL355944_active,PA2GA,Active
+CCc2c(C(=O)C(N)=O)c1c(CC(O)=O)cc(C)cc1n2Cc3ccccc3,CHEMBL347748_active,PA2GA,Active
+CCCCCCCCn1c(C)c(C(=O)C(N)=O)c2c(OCC(O)=O)cccc12,CHEMBL433701_active,PA2GA,Active
+CC(Oc2cccc3n(Cc1ccccc1)c(C)c(C(=O)C(N)=O)c23)C(O)=O,CHEMBL422667_active,PA2GA,Active
+Cc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc3cccc4ccccc34,CHEMBL357804_active,PA2GA,Active
+Cc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc3ccccc3Cl,CHEMBL148795_active,PA2GA,Active
+Cc3c(C(=O)C(N)=O)c2c(OCC(O)=O)cc1CCCc1c2n3Cc4ccccc4F,CHEMBL179118_active,PA2GA,Active
+Cc2c(CC(N)=O)c1c(OCC(O)=O)cccc1n2Cc3ccccc3c4ccccc4,CHEMBL423762_active,PA2GA,Active
+Cc3c(C(=O)C(N)=O)c2c(OCC(O)=O)cc1CCCc1c2n3Cc4cccc(F)c4,CHEMBL179966_active,PA2GA,Active
+Cc3c(C(=O)C(N)=O)c2c(OCC(O)=O)cc1CCCCc1c2n3Cc4ccccc4,CHEMBL425869_active,PA2GA,Active
+Cc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc3ccccc3,CHEMBL346196_active,PA2GA,Active
+CCc2c(C(=O)C(N)=O)c1c(OC(C)C(O)=O)cccc1n2Cc3ccccc3,CHEMBL148649_active,PA2GA,Active
+CCc3c(C(=O)C(N)=O)c2c(OCC(O)=O)cc1CCCCc1c2n3Cc4ccccc4,CHEMBL435488_active,PA2GA,Active
+CCCCCCCCN(C)C(=O)Cn2cc(Cc1cnc(=O)n(CC(O)=O)c1)c(=O)nc2SCc3ccc(F)cc3,CHEMBL158773_active,PA2GA,Active
+CCc3c(C(=O)C(N)=O)c2c(OC)cc1ccccc1c2n3Cc4ccccc4,CHEMBL514841_active,PA2GA,Active
+CCCCCCCCN(C)C(=O)Cn2cc(Cc1cncnc1)c(=O)nc2SCc3ccc(F)cc3,CHEMBL87375_active,PA2GA,Active
+Cc1ccccc1Cn2c(C)c(C(=O)C(N)=O)c3c(OCC(O)=O)cccc23,CHEMBL423219_active,PA2GA,Active
+CCc2c(CC(N)=O)c1cc(OCCCP(O)(O)=O)c(C)cc1n2Cc3ccccc3,CHEMBL359304_active,PA2GA,Active
+CC(=O)O[C@H]4CC2[C@@]1(C)CCCC(C)(C)C1CC[C@@]2(C)C3CC=C(C=O)[C@H](C=O)[C@]34C,CHEMBL292645_active,PA2GA,Active
+CCc2c(CC(N)=O)c1cc(OCCCP(O)(O)=O)ccc1n2Cc3cccc(Cl)c3,CHEMBL148601_active,PA2GA,Active
+CCCCCCCCN(C)C(=O)Cn2cc(Cc1cnc(=O)n(CC)c1)c(=O)nc2SCc3ccc(F)cc3,CHEMBL159941_active,PA2GA,Active
+NC(=O)Cc2c(Br)n(Cc1ccccc1)c3cc(Cl)c(OCCCC(O)=O)cc23,CHEMBL356699_active,PA2GA,Active
+OC(=O)CC[C@@H](CSc2ccc(Cc1ccccc1)cc2)NC(=O)CCCCCCc3ccccc3,CHEMBL434630_active,PA2GA,Active
+Cc2c(CC(N)=O)c1cc(OCCCP(O)(O)=O)ccc1n2Cc3ccccc3c4ccccc4,CHEMBL423205_active,PA2GA,Active
+CCc3c(C(=O)C(N)=O)c2c(OC(CCc1ccccc1)C(O)=O)cccc2n3Cc4ccccc4,CHEMBL358155_active,PA2GA,Active
+CCCCCCCCN(C)C(=O)Cn2cc(Cc1cnc(=O)n(C)c1)c(=O)nc2SCc3ccc(F)cc3,CHEMBL350578_active,PA2GA,Active
+NC(=O)C(=O)c3c(C1CC1)n(Cc2ccccc2)c4cccc(OCC(O)=O)c34,CHEMBL358163_active,PA2GA,Active
+CCc2c(C(=O)C(N)=O)c1c(CC(O)=O)cccc1n2S(=O)(=O)c3ccccc3,CHEMBL421780_active,PA2GA,Active
+CCc4c(Cc1ccccc1c2ccccc2)n3cccc(OCC(C)=O)c3c4C(=O)C(N)=O,CHEMBL517821_active,PA2GA,Active
+CCc3c(C(=O)C(N)=O)c2c(OCC(O)=O)cc1ccccc1c2n3Cc4ccccc4,CHEMBL515637_active,PA2GA,Active
+CCc4c(Cc1ccccc1c2ccccc2)n3cccc(OC)c3c4C(=O)C(N)=O,CHEMBL478821_active,PA2GA,Active
+CCc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2C(=O)c3ccccc3,CHEMBL347052_active,PA2GA,Active
+Cc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc4ccc(c3ccccc3)cc4,CHEMBL148861_active,PA2GA,Active
+NC(=O)Cc3c(C1CC1)n(Cc2ccccc2)c4ccc(OCCCC(O)=O)cc34,CHEMBL145978_active,PA2GA,Active
+CCc4c(Cc1ccccc1c2ccccc2)n3cccc(OCC(O)=O)c3c4C(=O)C(N)=O,CHEMBL332993_active,PA2GA,Active
+CCc3c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c1ccccc1)cccc2n3Cc4ccccc4,CHEMBL514692_active,PA2GA,Active
+OC(=O)C[C@@H](CSc2ccc(Cc1ccccc1)cc2)NC(=O)CCCCCCc3ccccc3,CHEMBL151141_active,PA2GA,Active
+COC(=O)COc3cc1CCCc1c4n(Cc2ccccc2F)c(C)c(C(=O)C(N)=O)c34,CHEMBL433767_active,PA2GA,Active
+NC(=O)Cc3c(C1CC1)n(Cc2ccccc2)c4ccc(OCCCP(O)(O)=O)cc34,CHEMBL356306_active,PA2GA,Active
+CCCc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc3ccccc3c4ccccc4,CHEMBL149952_active,PA2GA,Active
+Cc3c(C(=O)C(N)=O)c2c(OCC(O)=O)cc1CCCc1c2n3Cc4ccc(F)cc4,CHEMBL178675_active,PA2GA,Active
+CCCCc2nc(C1=NOC(C(=O)OCC)C1)c(Cl)[nH]2,CHEMBL330852_active,PA2GA,Active
+CCc4c(C(=O)C(N)=O)c3c(OCC(=O)NS(=O)(=O)c1ccccc1)cc2ccccc2c3n4Cc5ccccc5,CHEMBL446349_active,PA2GA,Active
+CCCCc2nc(C1=NOC(C#N)C1)c(Cl)[nH]2,CHEMBL123168_active,PA2GA,Active
+CCc3c(C(=O)C(N)=O)c2c(OCC(=O)OC)cc1CCCCc1c2n3Cc4ccccc4,CHEMBL178405_active,PA2GA,Active
+COC(=O)COc3cc1CCCc1c4n(Cc2ccccc2)c(C)c(C(=O)C(N)=O)c34,CHEMBL425697_active,PA2GA,Active
+CCc3c(C(=O)C(N)=O)c2c(OCC(=O)OC)cc1CCCc1c2n3Cc4ccccc4,CHEMBL179309_active,PA2GA,Active
+COC(=O)COc3cc1CCCCc1c4n(Cc2ccccc2)c(C)c(C(=O)C(N)=O)c34,CHEMBL180063_active,PA2GA,Active
+NC(=O)Cc3c(C1CC1)n(Cc2ccccc2)c4ccc(O)cc34,CHEMBL146267_active,PA2GA,Active
+COC(=O)COc3cc1CCCc1c4n(Cc2cccc(F)c2)c(C)c(C(=O)C(N)=O)c34,CHEMBL178187_active,PA2GA,Active
+CCCCc3nc(C2=NOC(c1ccccc1)C2)c(Cl)[nH]3,CHEMBL123608_active,PA2GA,Active
+Cc3c(CC(N)=O)c2cc(OCc1ccccc1C(O)=O)ccc2n3Cc4ccccc4,CHEMBL440174_active,PA2GA,Active
+COC(=O)COc3cc1ccccc1c4n(CC2CCCCC2)c(C)c(C(=O)C(N)=O)c34,CHEMBL178260_active,PA2GA,Active
+CCCCc2nc(C1=NOC(CO)C1)c(Cl)[nH]2,CHEMBL121517_active,PA2GA,Active
+CCCCc3nc(C2=NOC(C(=O)Oc1ccccc1)C2)c(Cl)[nH]3,CHEMBL123164_active,PA2GA,Active
+COc3cc(=O)c(O)c(C[C@@]2(C)CC[C@@]1(C)[C@@H](CCC=C1C)[C@H]2C)c3=O,CHEMBL477692_active,PA2GA,Active
+CCCCc2nc(C1=NOC(CC(=O)OC)C1)c(Cl)[nH]2,CHEMBL122724_active,PA2GA,Active
+CCCCCCCCCCCCCCOc4ccc(N3CCN(C(=O)c2ccc(Cc1noc(=O)[nH]1)cc2)CC3)cc4,CHEMBL1099342_active,PA2GA,Active
+OC(=O)c3ccc(OCC(=O)COc2ccc(SCCCCc1ccccc1)cc2)cc3,CHEMBL85768_active,PA2GA,Active
+Cc2c(C(=O)C(N)=O)c1c(OCCCC(O)=O)cccc1n2Cc3ccccc3c4ccccc4,CHEMBL359148_active,PA2GA,Active
+CCCCc2nc(C1=NOC(C(=O)OC)C1)c(Cl)[nH]2,CHEMBL123104_active,PA2GA,Active
+COc4ccc3n(Cc1ccccc1c2ccccc2)c(C)c(CC(=O)NN)c3c4,CHEMBL356859_active,PA2GA,Active
+COc4ccc3n(Cc1ccccc1)c(C2CC2)c(CC(N)=O)c3c4,CHEMBL149128_active,PA2GA,Active
+COc4ccc3n(Cc1ccccc1)c(C2CC2)c(CC(=O)NN)c3c4,CHEMBL434129_active,PA2GA,Active
+CCCCCCCCCCCC(=O)c2c(C(O)=O)n(CCOc1ccc(C(O)=O)cc1F)c3ccccc23,CHEMBL87837_active,PA2GA,Active
+CCCCCCCCCCCC(=O)c2c(C(O)=O)n(CCOc1ccc(C(O)=O)cc1Cl)c3ccccc23,CHEMBL316182_active,PA2GA,Active
+CCc3c(CC(N)=O)c2cc(OCc1ccccc1C(O)=O)ccc2n3Cc4ccccc4,CHEMBL342549_active,PA2GA,Active
+CCCCCCCCCCCC(=O)c2c(C(O)=O)n(CCOc1ccc(C(O)=O)cc1C)c3ccccc23,CHEMBL315812_active,PA2GA,Active
+COc4ccc3n(Cc2cccc(OCc1ccccc1)c2)c(C)c(CC(=O)NN)c3c4,CHEMBL422127_active,PA2GA,Active
+CCCCCCCCCCCC(=O)c2c(C(O)=O)n(CCOc1c(F)cc(C(O)=O)cc1F)c3ccccc23,CHEMBL418936_active,PA2GA,Active
+Cc2c(CC(N)=O)c1cc(OCCCC(O)=O)ccc1n2CC3CCCCC3,CHEMBL146055_active,PA2GA,Active
+CCCCCCCCCCn1c(C)c(CC(N)=O)c2cc(OCCCC(O)=O)ccc12,CHEMBL346679_active,PA2GA,Active
+COC(=O)COc3cc1CCCc1c4n(Cc2ccc(F)cc2)c(C)c(C(=O)C(N)=O)c34,CHEMBL178140_active,PA2GA,Active
+Cc3c(CC(=O)NN)c2cc(c1ccccc1)ccc2n3Cc4ccccc4,CHEMBL149602_active,PA2GA,Active
+CC(C)=CCCC(\C)=C\CCC(\C)=C\CC2=CCC(C1=CC(=O)OC1O)OC2O,CHEMBL109073_active,PA2GA,Active
+COc4ccc3n(Cc2cccc(c1ccccc1)c2)c(C)c(CC(=O)NN)c3c4,CHEMBL150101_active,PA2GA,Active

Actives/actives_table_TRY1.csv

@@ -0,0 +1,450 @@
+SMILES,Molecule Name,Target Name,Type
+N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NC(CCCN=C(N)N)C(=O)c4nc3ccccc3s4,CHEMBL179910_active,TRY1,Active
+CC(O)[C@H](N(C)C(=O)[C@H](Cc1ccc(N(=O)=O)cc1)NC(=O)CCCN=C(N)N)C(=O)N[C@H](C)c2ccccc2,CHEMBL105819_active,TRY1,Active
+O=C2O[C@H]1CCC[C@@H]1[C@@H]2Sc3ccccc3,CHEMBL100989_active,TRY1,Active
+NC(=N)NCCC[C@H](NC(=O)[C@@H]2CCN3CC[C@@](N)(Cc1ccccc1)CN23)C(=O)C(=O)NCCc4ccccc4,CHEMBL28817_active,TRY1,Active
+CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C=O,CHEMBL273196_active,TRY1,Active
+NC(=N)NCCC[C@H](NC(=O)[C@@H]2CCN3CC[C@@](N)(Cc1ccccc1)CN23)C(=O)C(=O)NCc4ccccc4,CHEMBL28365_active,TRY1,Active
+NC(=N)NCCC[C@H](NC(=O)[C@@H]3CCC2CC[C@@](N)(Cc1ccccc1)CN23)C(=O)c5nc4ccccc4s5,CHEMBL27852_active,TRY1,Active
+CC(C)C[C@]3(C)Cc2cc(C)n(CC(=O)NCc1ccc(N)nc1C)c(=O)c2NC3=O,CHEMBL11181_active,TRY1,Active
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+O=C2O[C@H]1CCC[C@@H]1[C@@H]2Cc3ccccc3,CHEMBL101030_active,TRY1,Active
+NC(=N)NCCC[C@H](NC(=O)[C@@H]2CCN3CC[C@@](N)(Cc1ccccc1)CN23)C(=O)c5nc4ccccc4s5,CHEMBL282830_active,TRY1,Active
+OC(=O)CN1CCCCC1CCNc4nccc5oc(Cc2cc(Cl)ccc2n3cncn3)nc45,CHEMBL197593_active,TRY1,Active
+CS(=O)(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(C(N)=N)cc3,CHEMBL268640_active,TRY1,Active
+NC(=N)NCCC[C@H](NC(=O)[C@@H]3CC[C@H]2CN(C(=O)CCc1ccccc1)CC(=O)N23)C(=O)c4nccs4,CHEMBL324413_active,TRY1,Active
+NC(=N)NCCC[C@H](NC(=O)[C@@H]3CC[C@H]2CN(C(=O)CCc1ccccc1)CC(=O)N23)C(=O)c5nc4ccccc4s5,CHEMBL352928_active,TRY1,Active
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+NC(=N)c3coc(CNC(=O)[C@@H]1C=CCN1C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)c3,CHEMBL206205_active,TRY1,Active
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+NC(=N)NCCC[C@H](NC(=O)[C@@H]3CC[C@H]2CN(C(=O)CCc1ccccc1)CC(=O)N23)C(=O)c5nc4CCCc4s5,CHEMBL169291_active,TRY1,Active
+NC(=N)NCCC[C@H]3NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCNC(=O)C3=O,CHEMBL317527_active,TRY1,Active
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+CS(=O)(=O)c1ccccc1c4ccc(NC(=O)c2cc(C(F)(F)F)nn2c3cccc(C(N)=N)c3)c(F)c4,CHEMBL358835_active,TRY1,Active
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+CN[C@H](CC1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NC(CCCN=C(N)N)C(=O)c4nc3ccccc3s4,CHEMBL368937_active,TRY1,Active
+C\C(=C/c2ccc(C(=O)Oc1ccc(C(N)=N)cc1)cc2)C(=O)N(CC=C)CC(O)=O,CHEMBL85154_active,TRY1,Active
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+NC(=N)c4ccc3[nH]c(c2cc(Cl)cc(c1cccc(N)c1)c2O)nc3c4,CHEMBL73737_active,TRY1,Active
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+NC(=N)c4cccc(n1nnnc1C(=O)Nc3ccc(c2ccccc2S(N)(=O)=O)cc3)c4,CHEMBL160489_active,TRY1,Active
+CCc3nc2cc(OC1CCN(C(C)=N)CC1)ccc2n3CC(/C)=C/c4cccc(N)c4,CHEMBL24565_active,TRY1,Active
+CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc1ccccc1s2,CHEMBL421643_active,TRY1,Active
+CC(=N)N4CCC(Oc3ccc(NCc2ccc1ccc(C(N)=N)cc1c2)cc3N(=O)=O)CC4,CHEMBL25034_active,TRY1,Active
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+NC(=N)c3ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c1ccccc1)C2=O)cc3,CHEMBL162216_active,TRY1,Active
+CCOC(=O)C4CCN(C(=O)C(Cc1cccc(C(N)=N)c1)NS(=O)(=O)c3ccc2ccccc2c3)CC4,CHEMBL357067_active,TRY1,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N2CSCC2C(=O)N[C@@H](CCCN=C(N)N)C=O,CHEMBL141834_active,TRY1,Active
+N[C@H](Cc1ccccc1)C(=O)N2CC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nccs3,CHEMBL151087_active,TRY1,Active
+CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C=O)c3ccc2ccccc2c3,CHEMBL110780_active,TRY1,Active
+NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)C3C[C@@H]2CCCC[C@@H]2CN3)C=O,CHEMBL140359_active,TRY1,Active
+CC(=O)N1CC=C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nc2ccccc2s3,CHEMBL421466_active,TRY1,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N2CC[C@H]2C(=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)c3nc2ccccc2s3,CHEMBL127773_active,TRY1,Active
+CS(=O)(=O)N[C@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(C(N)=N)cc3,CHEMBL451242_active,TRY1,Active
+NC(=N)NCCC[C@H]3NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCNC(=O)C3=O,CHEMBL101049_active,TRY1,Active
+NC(=N)NCCC[C@@H](NC(=O)CN2CCN(S(=O)(=O)c1ccc(Cl)cc1)CC2=O)C(=O)c3nccs3,CHEMBL159695_active,TRY1,Active
+Cc2ccc(NS(=O)(=O)Cc1ccccc1)c(=O)n2CC(=O)N[C@H]3CCCN(C(N)=N)C3O,CHEMBL289389_active,TRY1,Active
+NC(=N)NCCC[C@H]3NC(=O)[C@H]1CCCN1C(=O)[C@H](c2ccccc2)NC(=O)CCCCCCCNC(=O)C3=O,CHEMBL431429_active,TRY1,Active
+NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c4noc(CN3CCN(CCCc2ccccc2)CC3)n4,CHEMBL209604_active,TRY1,Active
+COC(=O)CN(C1CCN(C(C)=N)CC1)c5ccc4nc(C)n(Cc3ccc2ccc(C(N)=N)cc2c3)c4c5,CHEMBL172532_active,TRY1,Active
+CC(C)Oc4cc(NC(=O)c2ccc1cc(C(N)=N)ccc1c2)cc(OC3CCCC3)c4,CHEMBL418839_active,TRY1,Active
+NC(=N)c3ccc(CNC(=O)[C@@H]1CCN1C(=O)[C@@H](NCC(O)=O)C2CCCCC2)cc3,CHEMBL278985_active,TRY1,Active
+NC(=N)N4CCC[C@H](NC(=O)C2CS[C@H]3CC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N23)C4O,CHEMBL112727_active,TRY1,Active
+COc3cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc1ccc(C(N)=N)cc1OC)c2=O)c3,CHEMBL416912_active,TRY1,Active
+CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NC(CCCN=C(N)N)C(=O)c4nc3ccccc3[nH]4,CHEMBL414655_active,TRY1,Active
+NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c4noc(CN3CCN(CCCCc2ccccc2)CC3)n4,CHEMBL378244_active,TRY1,Active
+CC(C)Oc4cccc(NC(=O)c3cc(C1CCOC1)c2cc(C(N)=N)ccc2c3)c4,CHEMBL421214_active,TRY1,Active
+NC(=N)c4ccc(CC(=O)CN3CCCC[C@H](NS(=O)(=O)c2ccc1ccccc1c2)C3=O)cc4,CHEMBL355378_active,TRY1,Active
+Cc2ccc(NS(=O)(=O)Cc1ccccc1F)c(=O)n2CC(=O)N[C@H](CCCN=C(N)N)C(O)=O,CHEMBL431292_active,TRY1,Active
+NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c4noc(Cc3ccc(C(=O)NCCc2cccs2)cc3)n4,CHEMBL213951_active,TRY1,Active
+CC(C)Oc3cc(NC(=O)c2ccc1cc(C(N)=N)ccc1c2)cc(OC(C)C)c3,CHEMBL111543_active,TRY1,Active
+CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C=O)c2ccsc2,CHEMBL110755_active,TRY1,Active
+CC(C)(C)OC(=O)N[C@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NC(CCCN=C(N)N)C=O,CHEMBL323401_active,TRY1,Active
+Cc2ccc(NS(=O)(=O)Cc1ccccc1)c(=O)n2CC(=O)NCc3ccc(C(N)=N)s3,CHEMBL19666_active,TRY1,Active
+NC(=N)NCCC[C@H]3NC(=O)[C@H]1CCCN1C(=O)[C@H](CCc2ccccc2)NC(=O)CCCCCCCNC(=O)C3=O,CHEMBL99281_active,TRY1,Active
+CS(=O)(=O)N[C@H](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[C@H]3C(=O)NCC#Cc4c[nH]cn4,CHEMBL94787_active,TRY1,Active
+NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c4noc(Cc3ccc(C(=O)NCCCCc2ccccc2)cc3)n4,CHEMBL214148_active,TRY1,Active
+CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C=O)c2cccc3ccccc23,CHEMBL110898_active,TRY1,Active
+CN(C)C(=N)c3ccc(\C=C2\CCCC\C(=C/c1ccc(C(N)=N)cc1)C2=O)cc3,CHEMBL151481_active,TRY1,Active
+CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NC(CCCN=C(N)N)C(=O)c5nc4ccc3ccccc3c4s5,CHEMBL361377_active,TRY1,Active
+CC[C@@H](C)NC(=O)c3cc(N)cc(c1cnc(NC(C)C)c(=O)n1CC(=O)NCc2ccc(C(N)=N)cc2)c3,CHEMBL192738_active,TRY1,Active
+Clc4cccc(Cc3nc2c(NCCC1CCCCN1)nccc2o3)c4,CHEMBL439678_active,TRY1,Active
+Cn3c(CNC(=O)[C@@H]1C=CCN1C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)ccc3C(N)=N,CHEMBL540273_active,TRY1,Active
+COC(=O)c1ccccc1CS(=O)(=O)N[C@H]2CCCCN(CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C2=O,CHEMBL1161499_active,TRY1,Active
+NC(=N)C3CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)c1ccccc1)C2=O)C3O,CHEMBL140890_active,TRY1,Active
+CCc4ccc(OP(=O)(Oc1ccc(CC)cc1)C(NC(=O)OCc2ccccc2)c3ccc(NC(N)=N)cc3)cc4,CHEMBL208575_active,TRY1,Active
+NC(=N)Nc3ccc(C(=O)Oc2ccc1cc(C(N)=N)ccc1c2)cc3,CHEMBL273264_active,TRY1,Active
+NC(=N)c4ccc3[nH]c(Cc2nc1cc(C(N)=N)ccc1[nH]2)nc3c4,CHEMBL99951_active,TRY1,Active
+FC(F)(CNc3nccc4oc(Cc1ccccc1n2cnnn2)nc34)C5CCCCN5,CHEMBL198416_active,TRY1,Active
+COC(=O)CC4(C(=O)Nc2ccc(c1ccccc1S(N)(=O)=O)cn2)CC(c3cccc(C(N)=N)c3)=NO4,CHEMBL327404_active,TRY1,Active
+NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c4noc(Cc3ccc(C(=O)NC/C=C/c2ccccc2)cc3)n4,CHEMBL276908_active,TRY1,Active
+COC(=O)CN(CCOc2ccc(c1ccccc1S(N)(=O)=O)cc2)c3cccc(C(N)=N)c3,CHEMBL320269_active,TRY1,Active
+NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c4noc(Cc3ccc(C(=O)NCCCc2ccccc2)cc3)n4,CHEMBL379561_active,TRY1,Active
+NC(=N)NCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H]3Cc2ccccc2CN3)C=O,CHEMBL110291_active,TRY1,Active
+NC(=N)c5ccc(CC(=O)CN3C(=O)[C@@H](NS(=O)(=O)c2ccc1OCCc1c2)CCc4ccccc34)cc5,CHEMBL351256_active,TRY1,Active
+Cc2cnc(NCCc1ccccc1)c(=O)n2CC(=O)NCc3ccc(C(N)=N)cc3,CHEMBL19359_active,TRY1,Active
+CCOC(=O)N3C/C(=C/c1ccc(C(N)=N)cc1)C(=O)C(=C/c2ccc(C(N)=N)cc2)\C3,CHEMBL345492_active,TRY1,Active
+NC(=N)c4cccc(n1nc(C(F)(F)F)cc1C(=O)Nc3ncc(c2ccccc2S(N)(=O)=O)cn3)c4,CHEMBL346857_active,TRY1,Active
+NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c4noc(Cc3ccc(C(=O)NCCc2ccccc2)cc3)n4,CHEMBL213780_active,TRY1,Active
+CCOC(=O)c3cc2ccc(OC1CCN(C(C)=N)CC1)cc2n3Cc5ccc4ccc(C(N)=N)cc4c5,CHEMBL433600_active,TRY1,Active
+NCc4ccc(NC(=O)c3cc(Nc1ncccn1)c2cc(C(N)=N)ccc2c3)cc4,CHEMBL104166_active,TRY1,Active
+NC(=N)c4cccc(c1nocc1C(=O)Nc3ccc(c2ccccc2S(N)(=O)=O)cc3)c4,CHEMBL140072_active,TRY1,Active
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+NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c5noc(Cc4ccc(C(=O)NC3Cc2ccccc2C3)cc4)n5,CHEMBL213927_active,TRY1,Active
+CCc3nc2ccc(OC1CCN(C(C)=N)CC1)cc2n3C/C=C/c4cccc(N)c4,CHEMBL24460_active,TRY1,Active
+NC(=N)NCCCC(NC(=O)[C@@H]1CCCN1C(=O)CC(c2ccccc2)c3ccccc3)C(=O)c5nc4ccccc4s5,CHEMBL179210_active,TRY1,Active
+NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c4noc(CN3CCN(C(=O)CCCc2ccccc2)CC3)n4,CHEMBL213778_active,TRY1,Active
+COc3ccc(Cc2nc(C(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1)no2)cc3,CHEMBL213698_active,TRY1,Active
+NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c4noc(Cc3ccc(C(=O)NCc2ccccc2)cc3)n4,CHEMBL386704_active,TRY1,Active
+NC(=N)NCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2NCCc3ccccc23)C=O,CHEMBL326417_active,TRY1,Active
+O=C(NCC#Cc1c[nH]cn1)[C@@H]2CCCN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)C(c4ccccc4)c5ccccc5,CHEMBL407631_active,TRY1,Active
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+NC(=N)c4cccc(n1ccnc1C(=O)Nc3ccc(c2ccccc2S(N)(=O)=O)cc3)c4,CHEMBL349323_active,TRY1,Active
+NC(=N)N4CCC[C@H](NC(=O)CN2C(=O)[C@@H](NS(=O)(=O)Cc1ccccc1)CCc3ccccc23)C4O,CHEMBL314576_active,TRY1,Active
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+NC(=N)c5cccc(CC(NS(=O)(=O)c2ccc1ccccc1c2)C(=O)N4CCN(c3ccccc3)CC4)c5,CHEMBL104970_active,TRY1,Active
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+NC(=N)c3ccc(\C=C2/CCCCC/C(=C/c1ccc(C(N)=N)cc1)C2=O)cc3,CHEMBL422321_active,TRY1,Active
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+NC(=N)NCCCC(NC(=O)C1CCCC1)C(=O)c3nc2ccccc2s3,CHEMBL360684_active,TRY1,Active
+NC(=N)c6ccc5ccc(Cn3c1ccccc1c4ccc(OC2CCNCC2)cc34)cc5c6,CHEMBL174702_active,TRY1,Active
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+NC(=N)NCCC[C@@H](NC(=O)CN2CCN(S(=O)(=O)Cc1ccccc1)CC2=O)C(=O)c3nccs3,CHEMBL162461_active,TRY1,Active
+NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c4noc(Cc3ccc(OCCc2ccccc2)cc3)n4,CHEMBL426330_active,TRY1,Active
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+COC(=O)[C@H](Cc1cccc(C(N)=N)c1)[C@@H](C)NC(=O)c3ccc(c2ccccn2=O)cc3,CHEMBL46708_active,TRY1,Active
+COC(=O)[C@H](Cc1cccc(C(N)=N)c1)[C@@H](CC(C)C)NC(=O)c3ccc(c2cccc(CN)c2)cc3,CHEMBL44831_active,TRY1,Active
+O=c2n(Cc1ccccc1)c(=O)n2Cc3ccccc3,CHEMBL47394_active,TRY1,Active
+COC(=O)CN(CCCc2ccc(c1ccccc1S(N)(=O)=O)cc2)c3cccc(C(N)=N)c3,CHEMBL18767_active,TRY1,Active
+NC(=N)c5ccc4cc(C(=O)Nc3ccc2CCNC(C1CCCC1)c2c3)ccc4c5,CHEMBL111338_active,TRY1,Active
+NC(=N)NCCCC(NC(=O)CN3CCN(S(=O)(=O)c2ccc1ccccc1c2)CC3=O)C(=O)c4nccs4,CHEMBL163174_active,TRY1,Active
+CN3CCCCCOc1ccc(Cl)cc1CNC(=O)Cn4c(Cl)cnc(N[C@@H](Cc2ccccc2)C3)c4=O,CHEMBL92615_active,TRY1,Active
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+NC(=N)c4ccc3cnn(CC(=O)Nc2ccc(c1ccccc1S(N)(=O)=O)cn2)c3c4,CHEMBL136100_active,TRY1,Active
+CC(C)OC(=O)c1ccccc1CS(=O)(=O)N[C@H]3CCCCN(CC(=O)N[C@H]2CCCN(C(N)=N)C2O)C3=O,CHEMBL332537_active,TRY1,Active
+NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c4noc(CN3CCN(C(=O)OCc2ccccc2)CC3)n4,CHEMBL378910_active,TRY1,Active
+CC(=N)N4CCC(Oc3ccc(NCc2cccc(c1cccc(C(N)=N)c1)c2)cc3N(=O)=O)CC4,CHEMBL25461_active,TRY1,Active
+CC(C)C3=NCCc4ccc(NC(=O)c2ccc1cc(C(N)=N)ccc1c2)cc34,CHEMBL109367_active,TRY1,Active
+CC(C)C3NCCc4ccc(NC(=O)c2ccc1cc(C(N)=N)ccc1c2)cc34,CHEMBL442201_active,TRY1,Active
+NC(=N)c4ccc3ncn(CC(=O)Nc2ccc(c1ccccc1S(N)(=O)=O)cc2)c3c4,CHEMBL343495_active,TRY1,Active
+NC(=N)c5cccc(C4=NOC(Cn1cncn1)(C(=O)Nc3ccc(c2ccccc2S(N)(=O)=O)cc3)C4)c5,CHEMBL436684_active,TRY1,Active
+Cc2ccc(NS(=O)(=O)Cc1ccccc1)c(=O)n2CC(=O)NCc3ccc(C(N)=N)cc3,CHEMBL19731_active,TRY1,Active
+Cn3c(CNc1ccc(C(N)=N)cc1)nc4cc(C(=O)N(CCC(O)=O)c2ccccn2)ccc34,CHEMBL48361_active,TRY1,Active
+COC(=O)[C@@H]3CN(Cc2ccc(c1ccccc1S(N)(=O)=O)cc2)C[C@H]3c4cccc(C(N)=N)c4,CHEMBL18225_active,TRY1,Active
+NC(=N)c4cccc(N3CCCCN(C2CCN(S(=O)(=O)c1cccs1)CC2)C3=O)c4,CHEMBL104995_active,TRY1,Active
+COC(=O)[C@H](Cc1cccc(C(N)=N)c1)[C@@H](C)NC(=O)c3ccc(c2ccc[n+](C)c2)cc3,CHEMBL295454_active,TRY1,Active
+CS(=O)(=O)NC3(Cc1ccccc1)CCCN(CC(=O)N[C@H]2CCCN(C(N)=N)C2O)C3=O,CHEMBL79832_active,TRY1,Active
+NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]3NCC[C@@H]2CCCC[C@@H]23)C=O,CHEMBL136647_active,TRY1,Active
+CC(=O)N1CC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nc2ccccc2s3,CHEMBL339703_active,TRY1,Active
+COc4ccc3cc(S(=O)(=O)NN(Cc1cccc(C(N)=N)c1)C(=O)N2CCCCCC2)ccc3c4,CHEMBL41947_active,TRY1,Active
+CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C3CCC(CN)CC3)C(=O)c5nc4ccccc4s5,CHEMBL367337_active,TRY1,Active
+NC(=N)c4ccc(\C=C3/CC(c1ccccc1)C\C(=C/c2ccc(C(N)=N)cc2)C3=O)cc4,CHEMBL149410_active,TRY1,Active
+COC(=O)CN(CCc2ccc(c1ccccc1S(N)(=O)=O)cc2)c3cccc(C(N)=N)c3,CHEMBL105121_active,TRY1,Active
+NC(=N)c4cccc(N3CCCCN(C2CCN(S(=O)(=O)Cc1ccccn1)CC2)C3=O)c4,CHEMBL1160792_active,TRY1,Active
+NC(=N)c4cccc(n1cncc1C(=O)Nc3ccc(c2ccccc2S(N)(=O)=O)cc3)c4,CHEMBL158219_active,TRY1,Active
+NC(=N)c5ccc4cc(C(=O)Nc3ccc2CCN=C(C1CCCC1)c2c3)ccc4c5,CHEMBL323387_active,TRY1,Active
+Cc4cc(C(=O)Nc2ccc(c1ccccc1S(N)(=O)=O)cn2)n(c3cccc(C(N)=N)c3)n4,CHEMBL154322_active,TRY1,Active
+Cc4nc(c1cccc(C(N)=N)c1)c(C(=O)Nc3ccc(c2ccccc2S(N)(=O)=O)cc3)s4,CHEMBL156924_active,TRY1,Active
+NC(=N)c6ccc5scc(C4(C(=O)Nc3ccc(n1cnc2ccccc12)cc3)CC4)c5c6,CHEMBL185330_active,TRY1,Active
+NC(=N)c4cccc(N3CCCCN(C2CCN(S(=O)(=O)c1ccccc1)CC2)C3=O)c4,CHEMBL102502_active,TRY1,Active
+CC(C)(C)NC(=O)N3CCN(C(=O)N2[C@H](C(O)=O)[C@@H](CC1CCNCC1)C2=O)CC3,CHEMBL70155_active,TRY1,Active
+NC(=N)NCCC[C@H]3NC(=O)[C@H]1CCCCN1C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCNC(=O)C3=O,CHEMBL328200_active,TRY1,Active
+CCN(CC)C(=O)c5cccc(c4ccc3C[C@H]1[C@@H]([C@@H](CCCCC(N)=N)C(=O)N1S(=O)(=O)c2ccccc2)c3c4)c5,CHEMBL297169_active,TRY1,Active
+COC(=O)[C@H](Cc1cccc(C(N)=N)c1)[C@@H](CCc2ccccc2)NC(=O)c4ccc(c3ccccc3)cc4,CHEMBL45407_active,TRY1,Active
+CCc3nc2cc(OC1CCN(C(C)=N)CC1)ccc2n3Cc5cccc(c4cccc(C(N)=N)c4)c5,CHEMBL25527_active,TRY1,Active
+COC(=O)[C@@H]3CN(Cc2ccc(c1ccccc1S(N)(=O)=O)cc2)O[C@H]3c4cccc(C(N)=N)c4,CHEMBL279267_active,TRY1,Active
+COCC4(C(=O)Nc2ccc(c1ccccc1S(N)(=O)=O)cc2)CC(c3cccc(C(N)=N)c3)=NO4,CHEMBL350499_active,TRY1,Active
+CC(C)=CC(=O)C[C@@H]5[C@@H]3[C@H](C[C@]4(C)C2=CCC1[C@](C)(CC[C@@H](OC(C)=O)[C@@]1(C)C(O)=O)C2CC[C@@]34C)OC5=O,CHEMBL328621_active,TRY1,Active
+COC(=O)C3C\C(=C/c1ccc(C(N)=N)cc1)C(=O)C(=C/c2ccc(C(N)=N)cc2)/C3,CHEMBL345990_active,TRY1,Active
+CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)c3ccccn3,CHEMBL404728_active,TRY1,Active
+CCc3nc2ccc(OC1CCN(C(C)=N)CC1)cc2n3Cc5ccc(c4cccc(C(N)=N)c4)cc5,CHEMBL24780_active,TRY1,Active
+CC5CCN(C(=O)C(Cc1cccc(C(N)=N)c1)NS(=O)(=O)c4ccc3c(=O)c2ccccc2c(=O)c3c4)CC5,CHEMBL356216_active,TRY1,Active
+NC(=N)N3CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c1cn[nH]c1)NC(=O)OCc2ccccc2)C3O,CHEMBL419222_active,TRY1,Active
+NC(=N)C3CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc1ccccc1)C2=O)C3O,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)Cc2ccccc2,CHEMBL431985_active,TRY1,Active
+NC(=N)NCCCC(NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@H]2CCCN(C(N)=N)C2O,CHEMBL117672_active,TRY1,Active
+NC(=N)c4ccc3[nH]c(c2cc(N(=O)=O)cc(c1ccccc1)c2O)cc3c4,CHEMBL94775_active,TRY1,Active
+COC(=O)[C@H](Cc1cccc(C(N)=N)c1)[C@@H](Cc2ccccc2)NC(=O)c4ccc(c3ccccc3)cc4,CHEMBL43264_active,TRY1,Active
+COC(=O)[C@H](Cc1cccc(C(N)=N)c1)[C@@H](C)NC(=O)c3ccc(c2ccncc2)cc3,CHEMBL296046_active,TRY1,Active
+COC(=O)CN(CCCOc2ccc(c1ccccc1S(N)(=O)=O)cc2)c3cccc(C(N)=N)c3,CHEMBL106743_active,TRY1,Active
+NC(=N)NCc2ccc(C1CC\C(=C\I)OC1=O)cc2,CHEMBL135723_active,TRY1,Active
+CCOC(=O)C(Oc2ccc1CCN(C(N)=N)Cc1c2)c4ccc(OC3CCN(C(=N)CC)CC3)cc4,CHEMBL147631_active,TRY1,Active
+NC(=N)c6cccc(Oc1ccc5c(c1)n(Cc3ccc2ccc(C(N)=N)cc2c3)c4ccccc45)c6,CHEMBL174735_active,TRY1,Active
+NC(=N)c5cccc(C4=NOC(Cc1ccccc1)(C(=O)Nc3ccc(c2ccccc2S(N)(=O)=O)cc3)C4)c5,CHEMBL316070_active,TRY1,Active
+NC(=N)c4cccc(N3CCCCN(C2CCN(S(=O)(=O)Cc1ccccc1)CC2)C3=O)c4,CHEMBL103993_active,TRY1,Active
+CC(=O)N1C[C@H](O)C[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c2nccs2,CHEMBL341083_active,TRY1,Active
+CCC3CNCc4ccc(NC(=O)c2ccc1cc(C(N)=N)ccc1c2)cc34,CHEMBL108447_active,TRY1,Active
+NC(=N)c3ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc1ccccc1)C2=O)cc3,CHEMBL350955_active,TRY1,Active
+NC(=N)c3ccc(OCC[C@@H]1CCCCN1C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc3,CHEMBL81056_active,TRY1,Active
+CN(C)C(=O)COc1ccc5c(c1)n(Cc3ccc2ccc(C(N)=N)cc2c3)c4ccccc45,CHEMBL174995_active,TRY1,Active
+Clc3ccc2OCCCCNC[C@H](Cc1ccccc1)Nc4ncc(Cl)n(CC(=O)NCc2c3)c4=O,CHEMBL316901_active,TRY1,Active
+NC(=N)c5cccc(C4=NOC(Cn1ncnn1)(C(=O)Nc3ccc(c2ccccc2S(N)(=O)=O)cc3)C4)c5,CHEMBL91999_active,TRY1,Active
+NC4CCC(CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c2ccccc2)c3ccccc3)CC4,CHEMBL416795_active,TRY1,Active
+COC(=O)CC(CCc1ccc(NC(N)=N)cc1)c2cccc(C(N)=N)c2,CHEMBL156161_active,TRY1,Active
+CC1CNc2c(C1)cccc2S(=O)(=O)N[C@H]5CCC[C@H]4CC[C@@H](C(=O)N[C@H]3CCCN(C(N)=N)C3O)N4C5=O,CHEMBL544760_active,TRY1,Active
+Cc1[nH]cnc1\C=C\CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c3ccccc3)c4ccccc4,CHEMBL200153_active,TRY1,Active
+NC(=N)c4cccc(Oc3ccc(NC(=O)Nc1ccccc1)c(Oc2cccc(C(N)=N)c2)n3)c4,CHEMBL300622_active,TRY1,Active
+CNS(=O)(=O)Nc3c(CCc1ccccc1)ccn(CC(=O)N[C@H]2CCCN(C(N)=N)C2O)c3=O,CHEMBL171271_active,TRY1,Active
+COc5ccc(CCN(Cc2ccc1ccc(C(N)=N)cc1c2)C(=O)c3cccc4ccccc34)cc5OC,CHEMBL380813_active,TRY1,Active
+C[C@H]2ON=C(c1cccc(C(N)=N)c1)[C@@H]2C(=O)Nc4ccc(c3ccccc3S(N)(=O)=O)cc4,CHEMBL436235_active,TRY1,Active
+Cc3ccc(C)c(S(=O)(=O)Nc2ccc(C)c(CC(=O)NCc1ccc(C(N)=N)cc1)c2O)c3,CHEMBL537420_active,TRY1,Active
+NC(=N)c2ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)CC1CCCCC1)cc2,CHEMBL158814_active,TRY1,Active
+Clc3ccc2OCCOCCNC[C@H](Cc1ccccc1)Nc4ncc(Cl)n(CC(=O)NCc2c3)c4=O,CHEMBL96354_active,TRY1,Active
+Clc3ccc2OC/C=C\COC(=O)NC[C@H](Cc1ccccc1)Nc4ncc(Cl)n(CC(=O)NCc2c3)c4=O,CHEMBL94952_active,TRY1,Active
+CC4CCN(C(=O)N(Cc1cccc(C(N)=N)c1)NS(=O)(=O)c3ccc2ccccc2c3)CC4,CHEMBL37318_active,TRY1,Active
+NC(=N)NCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@H]2CCCN(C(N)=N)C2O,CHEMBL163543_active,TRY1,Active
+NC(=N)c3ccc(N2CCCCN(c1cccc(C(N)=N)c1)C2=O)cc3,CHEMBL91654_active,TRY1,Active
+OC(=O)[C@@H]2[C@@H](CC1CCNCC1)C(=O)N2C(=O)N5CCN(C(=O)c4ccc(OCc3ccccc3)cc4)CC5,CHEMBL70813_active,TRY1,Active
+OC(=O)[C@@H]2[C@@H](CC1CCNCC1)C(=O)N2C(=O)N5CCN(C(=O)c4ccc(c3ccccc3)cc4)CC5,CHEMBL73215_active,TRY1,Active
+CNS(=O)(=O)c1ccccc1c4ccc(NC(=O)Cc2c[nH]c3ccc(C(N)=N)cc23)cc4,CHEMBL138956_active,TRY1,Active
+NC4CCC(CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(C2CCCCC2)C3CCCCC3)CC4,CHEMBL289395_active,TRY1,Active
+NC(=N)c5cccc(C4=NOC(Cn1cnnn1)(C(=O)Nc3ncc(c2ccccc2S(N)(=O)=O)cn3)C4)c5,CHEMBL327331_active,TRY1,Active
+NC(=N)c4cccc(N3CCCCN(C2CCN(Cc1ccccn1)CC2)C3=O)c4,CHEMBL1160810_active,TRY1,Active
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+COc4ccc3cc(S(=O)(=O)N[C@@H](Cc1ccc(C(N)=N)s1)C(=O)N(C)C2CCCC2)ccc3c4,CHEMBL296956_active,TRY1,Active
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+Cc3ccc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCC1CCN(C(N)=N)CC1)c2=O)cc3,CHEMBL36397_active,TRY1,Active
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+NC(=N)c4cccc(N3CCCCN(C2CCN(Cc1cccs1)CC2)C3=O)c4,CHEMBL102345_active,TRY1,Active
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+NC(=N)c4cccc(OC(C(=O)Nc2ccc(C(=O)N1CCCC1)cc2)c3ccccc3)c4,CHEMBL305828_active,TRY1,Active
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+NC(=N)c5cccc(C2=NO[C@H](Cn1cnnn1)[C@H]2C(=O)Nc4ccc(c3ccccc3S(N)(=O)=O)cc4)c5,CHEMBL347838_active,TRY1,Active
+COC(=O)CN(c1cccc(C(N)=N)c1)S(=O)(=O)CCc3ccc(c2ccccc2S(N)(=O)=O)cc3,CHEMBL325101_active,TRY1,Active
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+CCCOc3c(c2csc(c1cc(C(N)=N)sc1SC)n2)cnn3c4ccccn4,CHEMBL317917_active,TRY1,Active
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+C/C(=C(\F)C(=O)Nc2ccc(c1ccccc1S(N)(=O)=O)cc2Cl)c3cccc(C(N)=N)c3,CHEMBL38201_active,TRY1,Active
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+COCc2onc(c1cccc(C(N)=N)c1)c2C(=O)Nc4ccc(c3ccccc3S(N)(=O)=O)cn4,CHEMBL160115_active,TRY1,Active
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+NC(=N)c2ccc1cccc(N)c1c2,CHEMBL319264_active,TRY1,Active
+NC(=N)c4cccc(CC(NS(=O)(=O)c2ccc1ccccc1c2)C(=O)N3CCNCC3)c4,CHEMBL319868_active,TRY1,Active
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+CCOC(=O)C(CCc1cccc(C(N)=N)c1)Cn2cnc3cc(C(N)=N)ccc23,CHEMBL140016_active,TRY1,Active
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+NC(=N)N3CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c1ccccn1)NS(=O)(=O)Cc2ccccc2)C3O,CHEMBL323642_active,TRY1,Active
+NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCCc2ccccc2)C(=O)c3nccs3,CHEMBL151379_active,TRY1,Active
+COC(=O)CC3(C(=O)Nc1cccc(C(N)=N)c1)CC(c2cccc(C(N)=N)c2)=NO3,CHEMBL93445_active,TRY1,Active
+N[C@H](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[C@H]3C(=O)NCCCc4c[nH]cn4,CHEMBL371769_active,TRY1,Active
+NCCCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)c4noc(Cc3ccc(C(=O)NCCc2cccc(Cl)c2)cc3)n4,CHEMBL213928_active,TRY1,Active
+OC(=O)[C@@H]2[C@@H](CC1CCNCC1)C(=O)N2C(=O)N5CCN(C(=O)CCCCCc3cccc4ccccc34)CC5,CHEMBL72532_active,TRY1,Active
+Clc3ccc2OCCCCCCN[C@H](Cc1ccccc1)Nc4ncc(Cl)n(CC(=O)NCc2c3)c4=O,CHEMBL317393_active,TRY1,Active
+NC(=N)c4ccc(CNC(=O)Cn3c(c1ccccc1)c(Cl)nc(NCCc2ccccc2)c3=O)cc4,CHEMBL75084_active,TRY1,Active
+NC(=N)c3ccc(O)c(\C=C\CNC(=O)c2ccc(c1cccc(S(N)(=O)=O)c1)cc2)c3,CHEMBL71418_active,TRY1,Active
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+CS(=O)(=O)Nc3c(CCC1CCCCC1)ccn(CC(=O)N[C@H]2CCCN(C(N)=N)C2O)c3=O,CHEMBL170338_active,TRY1,Active
+NC(=N)c4cccc(c1ncccc1C(=O)Nc3ccc(c2ccccc2S(N)(=O)=O)cc3)c4,CHEMBL351755_active,TRY1,Active
+NC(=N)c4cccc(Oc3ccc(NC(=O)c1ccccc1)c(Oc2cccc(C(N)=N)c2)n3)c4,CHEMBL295263_active,TRY1,Active
+Cc2cc(S(=O)(=O)C1CCCCC1)c(N)c(=O)n2CC(=O)NCc3ccc(N)nc3C,CHEMBL32881_active,TRY1,Active
+NC(=N)NCCCC(NC(=O)[C@@H]1CCCN1C(=O)c3cc2ccccc2[nH]3)C=O,CHEMBL108848_active,TRY1,Active
+NC(=N)c4cccc(c1ocnc1C(=O)Nc3ccc(c2ccccc2S(N)(=O)=O)cc3)c4,CHEMBL157299_active,TRY1,Active
+CCC(C(=O)Nc3ccc(n1cnc2ccccc12)cc3)c4csc5ccc(C(N)=N)cc45,CHEMBL361520_active,TRY1,Active
+NC(=N)NCCC[C@H]3NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCNC(=O)C3=O,CHEMBL430844_active,TRY1,Active
+NC(=N)c4cccc(N3CCCCN(C2CCN(Cc1ccccc1)CC2)C3=O)c4,CHEMBL421370_active,TRY1,Active
+NC(=N)c3ccc(O)c(OCC(=O)Nc2ccc(C(=O)N1CCCC1)cc2)c3,CHEMBL76443_active,TRY1,Active
+NC(=N)N4CCC[C@H](NC(=O)CN2C(=O)C(NS(=O)(=O)Cc1ccccc1)Cc3ccccc23)C4O,CHEMBL88079_active,TRY1,Active
+NC(=N)c4ccc3cc(OC(=O)c2ccc(NC1=NCCN1)cc2)ccc3c4,CHEMBL1201881_active,TRY1,Active
+NC(=N)c3ccc2[nH]c(c1cccc(Br)c1O)cc2c3,CHEMBL328772_active,TRY1,Active
+NC(=N)c5ccc4ccc(CN(CCc1ccccn1)C(=O)c2cccc3ccccc23)cc4c5,CHEMBL195032_active,TRY1,Active
+NC(=N)c5ccc(n3ccc4ccc(NCc2ccc1ccc(C(N)=N)cc1c2)cc34)cc5,CHEMBL172413_active,TRY1,Active
+NC(=N)c4ccc3ncn(CC(=O)c2ccc(c1ccccc1S(N)(=O)=O)cc2)c3c4,CHEMBL139970_active,TRY1,Active
+NC4CCC(CNC(=O)[C@@H]1CCCN1C(=O)CC(C2CCCCC2)c3ccccc3)CC4,CHEMBL408125_active,TRY1,Active
+CC1CCCC(C)N1CCCCN3C(=O)C(c2cccc(C(N)=N)c2)Oc4ccccc34,CHEMBL130313_active,TRY1,Active
+NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)C5(O)c3cc(Cl)ccc3c4ncccc45,CHEMBL191441_active,TRY1,Active
+COC(=O)[C@H](Cc1cccc(C(N)=N)c1)[C@@H](C)NC(=O)c3ccc(c2ccn(=O)cc2)cc3,CHEMBL46618_active,TRY1,Active
+COc4ccc3ccc(S(=O)(=O)N[C@H]2CCN(Cc1cc(C(N)=N)ccc1O)C2=O)cc3c4,CHEMBL93854_active,TRY1,Active
+Cn3cc(CNC(=O)[C@@H]1C=CCN1C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc3C(N)=N,CHEMBL543817_active,TRY1,Active
+Cn4c(=O)c(Cc1ccc(C(N)=N)cc1)nc5cc(C3(C(=O)N2CCCC2)CC3)ccc45,CHEMBL431577_active,TRY1,Active
+COc2cc(C(Nc1ccc(C(N)=N)cc1)C(O)=O)ccc2OCc3ccccc3,CHEMBL199268_active,TRY1,Active
+OC(=O)[C@@H]2[C@@H](CC1CCNCC1)C(=O)N2C(=O)N5CCN(C(=O)c4ccc(CCCc3ccccc3)cc4)CC5,CHEMBL70703_active,TRY1,Active
+OC(=O)[C@@H]2[C@@H](CC1CCNCC1)C(=O)N2C(=O)N4CCN(C(=O)CCCCCc3ccccc3)CC4,CHEMBL70350_active,TRY1,Active
+CN1CCN=C1c5cccc(Oc4nc(Oc2cc(C(N)=N)ccc2O)c(F)c(O[C@H]3CN[C@H](C(O)=O)C3)c4F)c5,CHEMBL332189_active,TRY1,Active
+Cn3c(=O)c(Cc1ccc(C(N)=N)cc1)nc4cc(C(C)(C)C(=O)N2CCCC2)ccc34,CHEMBL77215_active,TRY1,Active
+CN(C)C(=O)c4cccc(Oc3nc1NCC(=O)Nc1c(Oc2cc(C(N)=N)ccc2O)n3)c4,CHEMBL71175_active,TRY1,Active
+OC(=O)[C@@H]2[C@@H](CC1CCNCC1)C(=O)N2C(=O)N5CCN(C(=O)CCCCCCc3cccc4ccccc34)CC5,CHEMBL72708_active,TRY1,Active
+OC(=O)[C@@H]2[C@@H](CC1CCNCC1)C(=O)N2C(=O)N5CCN(C(=O)CCCCCc4ccc3ccccc3c4)CC5,CHEMBL304359_active,TRY1,Active
+NC(=N)c4cccc(C(=O)N[C@@H](C(=O)N2CCC(C(=O)c1ccccc1)CC2)c3ccccc3)c4,CHEMBL283765_active,TRY1,Active
+COc2ccc1ccc(C(N)=N)cc1c2C3CCOC3,CHEMBL320817_active,TRY1,Active
+NC(=N)N3CCC[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=O)c1cnccn1)NS(=O)(=O)Cc2ccccc2)C3O,CHEMBL420322_active,TRY1,Active
+CN1CCN=C1c5cccc(Oc4nc(Oc2cc(C(N)=N)ccc2O)c(F)c(OC3CCN(CC(O)=O)CC3)c4F)c5,CHEMBL332322_active,TRY1,Active
+CC1CCCC(C)N1CCCCCN3C(=O)C(c2cccc(C(N)=N)c2)Oc4ccccc34,CHEMBL133326_active,TRY1,Active
+NC(=N)c6ccc5[nH]cc(C(Cc1ccccc1)C(=O)Nc4ccc(n2cnc3ccccc23)cc4F)c5c6,CHEMBL360894_active,TRY1,Active
+C[C@H]4N(CC(=O)N[C@@H](CC1CCCN(C(N)=N)C1)C(=O)c2nccs2)C(=O)CN(CCCc3ccccc3)C4=O,CHEMBL82977_active,TRY1,Active
+NC(=N)c4cccc(C(=O)N[C@@H](C(=O)N2CCN(c1ccccc1)CC2)c3ccccc3)c4,CHEMBL435865_active,TRY1,Active
+Cc2cc(S(=O)(=O)c1cccs1)c(N)c(=O)n2CC(=O)NCc3ccc(N)nc3C,CHEMBL33839_active,TRY1,Active
+N[C@@H](Cc1ccc(C(N)=N)cc1)C(=O)C2CCCCN2C(=O)[C@@H](N)S(=O)(=O)c3cccc4ccccc34,CHEMBL92820_active,TRY1,Active
+Cc2ccc(NC(=O)OCc1ccccc1)c(=O)n2CC(=O)NCC3CCN(C(N)=N)CC3,CHEMBL37836_active,TRY1,Active
+NC(=N)N1CCCCC1,CHEMBL103102_active,TRY1,Active
+CN(c1cccc(C(N)=N)c1)c3nc(N(C)c2cccc(C(N)=N)c2)c(F)c(C)c3F,CHEMBL49958_active,TRY1,Active
+NCc4ccc(Cl)c(NC(=O)CN3CCCCC(NC(=O)c2ccc(c1ccccc1)cc2)C3=O)c4,CHEMBL323783_active,TRY1,Active
+CC1CCCCN1CCCN(Cc3ccc2ccc(C(N)=N)cc2c3)C(=O)c4cccc5ccccc45,CHEMBL197032_active,TRY1,Active
+NC(=N)N3CCC(OCCC1CCCCN1C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)CC3,CHEMBL309670_active,TRY1,Active
+NC(=N)c5ccc4ccc(CN(CCc1c[nH]cn1)C(=O)c2cccc3ccccc23)cc4c5,CHEMBL195314_active,TRY1,Active
+NC(=N)c5ccc4ccc(CN(CCCN1CCOCC1)C(=O)c2cccc3ccccc23)cc4c5,CHEMBL197563_active,TRY1,Active
+NC(=N)c4cccc(c1[nH]c(O)nc1C(=O)Nc3ccc(c2ccccc2S(N)(=O)=O)cc3)c4,CHEMBL156505_active,TRY1,Active
+Cn3cc(NS(=O)(=O)Cc1ccccc1)c(=O)n(CC(=O)N[C@H]2CCCN(C(N)=N)C2O)c3=O,CHEMBL40071_active,TRY1,Active
+CCOC(=O)C(C)(C)c3ccc2n(C)c(=O)c(Cc1ccc(C(N)=N)cc1)nc2c3,CHEMBL74701_active,TRY1,Active
+NC(=N)c4ccc(n2ccc3ccc(NC(=O)c1cccc(C(N)=N)c1)cc23)cc4,CHEMBL368839_active,TRY1,Active
+NC(=N)c4cccc(CNc3ccc2ccn(c1cccc(C(N)=N)c1)c2c3)c4,CHEMBL172147_active,TRY1,Active
+COC(=O)N[C@H](CC1CCN(C(N)=N)CC1)C(=O)NCC(=O)N[C@H]2CCCN(C(N)=N)C2O,CHEMBL162277_active,TRY1,Active
+NCc1ccc(Cl)cc1CNC(=O)Cn3c(Cl)cnc(NCC(F)(F)c2ccccn2=O)c3=O,CHEMBL419773_active,TRY1,Active
+Cc3cc2C[C@@H](CC1CCC1)C(=O)Nc2c(=O)n3CC(=O)NCc4ccc(N)nc4C,CHEMBL274152_active,TRY1,Active
+Nc4ccc(CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc3ccccc3)cn4,CHEMBL121982_active,TRY1,Active
+CN1CCCC1CCN(Cc3ccc2ccc(C(N)=N)cc2c3)C(=O)c4cccc5ccccc45,CHEMBL194689_active,TRY1,Active
+NC(=N)c3ccc(CCC(CC(=O)n1cccc1)c2cccc(C(N)=N)c2)cc3,CHEMBL158063_active,TRY1,Active
+OC(=O)[C@@H]2[C@@H](CC1CCNCC1)C(=O)N2C(=O)N5CCN(C(=O)Cc4ccc(OCc3ccccc3)cc4)CC5,CHEMBL69394_active,TRY1,Active
+NC(=N)c4ccc3[nH]c(c1cc(C(O)=O)cc(Br)c1O)c(Cc2ccccc2)c3c4,CHEMBL417020_active,TRY1,Active
+CC(C)CCN(Cc2ccc1ccc(C(N)=N)cc1c2)C(=O)c4ccc3ccccc3c4,CHEMBL193745_active,TRY1,Active
+NC(=N)c4cccc(C(=O)N[C@@H](C(=O)N2CCN(C(=O)c1ccccc1)CC2)c3ccccc3)c4,CHEMBL350632_active,TRY1,Active
+NC(=N)C3CCC[C@H](NC(=O)CN2CCC[C@@H](NS(=O)(=O)Cc1ccccc1)C2=O)C3O,CHEMBL139656_active,TRY1,Active
+Cc4cn(C)c(c3cccc(Oc2cc(C(O)=O)cc(Oc1cc(C(N)=N)ccc1O)n2)c3)n4,CHEMBL79529_active,TRY1,Active
+CS(=O)(=O)Nc3c(CCCc1ccccc1)ccn(CC(=O)N[C@H]2CCCN(C(N)=N)C2O)c3=O,CHEMBL170400_active,TRY1,Active
+COC(=O)[C@H](Cc1cccc(C(N)=N)c1)[C@@H](C)NC(=O)c3ccc(c2ncc[nH]2)cc3,CHEMBL45298_active,TRY1,Active
+CN5CCN(CCCN(Cc2ccc1ccc(C(N)=N)cc1c2)C(=O)c3cccc4ccccc34)CC5,CHEMBL371051_active,TRY1,Active
+CCOC(=O)[C@@H]1CCCCC1NC(=O)C(Cc2ccccc2)c3cccc4ccc(C(N)=N)cc34,CHEMBL362478_active,TRY1,Active
+Cc2cc(S(=O)(=O)c1ccccc1)c(N)c(=O)n2CC(=O)NCc3ccc(N)nc3C,CHEMBL32531_active,TRY1,Active
+C/C(=C2\CC(=O)N(c1ccc(C(C)(C)C)cc1)C2=O)c3cccc(C(N)=N)c3,CHEMBL99630_active,TRY1,Active
+NC(=N)c3ccc(C2=NOC(CC(=O)Nc1cccc(C(N)=N)c1)C2)cc3,CHEMBL317590_active,TRY1,Active
+NC(=N)c6ccc(n4c1ccccc1c5ccc(OCc3ccc2ccc(C(N)=N)cc2c3)cc45)cc6,CHEMBL367166_active,TRY1,Active
+CC3CCN(C(=O)C(Cc1cccc(C(N)=N)c1)NS(=O)(=O)c2ccc(C)cc2)CC3,CHEMBL422147_active,TRY1,Active
+NC(=N)N3CCC[C@H](NC(=O)CN2CCC(NS(=O)(=O)Cc1ccccc1)C2=O)C3O,CHEMBL431782_active,TRY1,Active
+CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc2ccccc2)C(=O)OCC,CHEMBL108294_active,TRY1,Active
+CS(=O)(=O)N[C@H](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[C@H]3C(=O)NCc4csc(C(=N)NN)c4,CHEMBL7292_active,TRY1,Active
+Cn4c(=O)c(Cc1ccc(C(N)=N)cc1)nc5cc(C3(N(C2CCCC2)C(=O)CC(O)=O)CC3)ccc45,CHEMBL74263_active,TRY1,Active
+Cc2cc(S(=O)(=O)CC1CCC1)c(N)c(=O)n2CC(=O)NCc3ccc(N)nc3C,CHEMBL32541_active,TRY1,Active
+CN(C1CCCCC1)[C@@H](CCC(O)=O)C(=O)N2CCCC[C@H]2CCOC3CCN(C(N)=N)CC3,CHEMBL312647_active,TRY1,Active
+CCOC(=O)C4(c3ccc2c(C)cc(Oc1ccc(C(N)=N)cc1)nc2c3)CCCC4,CHEMBL75828_active,TRY1,Active
+NC(=N)c4cccc(C(=O)N[C@@H](C(=O)N2CCN(c1ccncc1)CC2)c3ccccc3)c4,CHEMBL159375_active,TRY1,Active
+Cc2ccc(NS(=O)(=O)Cc1ccccc1)c(=O)n2CC(=O)NCC3CCN(C(N)=N)CC3,CHEMBL287614_active,TRY1,Active
+NC(=N)NCCCC(NC(=O)[C@@H]1CCCN1C(=O)C3CCc2ccccc2N3)C=O,CHEMBL108338_active,TRY1,Active
+CCOC(=O)C4(c3ccc2n(C)c(=O)c(Cc1ccc(C(N)=N)cc1)nc2c3)CC4,CHEMBL308600_active,TRY1,Active
+NC(=N)c3ccc(\C=C2/CC\C(=C/c1ccc(C(N)=N)cc1)C2=O)cc3,CHEMBL150962_active,TRY1,Active
+OC(=O)[C@@H]2[C@@H](CC1CCNCC1)C(=O)N2C(=O)N5CCN(C(=O)CCCc4ccc3ccccc3c4)CC5,CHEMBL70763_active,TRY1,Active
+COC(=O)CC(CCc2ccc(NS(=O)(=O)c1ccccc1)cc2)c3cccc(C(N)=N)c3,CHEMBL348038_active,TRY1,Active
+CC(=N)N4CCC(Oc3ccc(C(Cc2ccc1cc[n+](C(N)=N)cc1c2)C(O)=O)cc3)C4,CHEMBL180677_active,TRY1,Active
+CC4CCN(C(=O)C(Cc1cccc(C(N)=N)c1)NS(=O)(=O)c2cccc3ccccc23)CC4,CHEMBL348443_active,TRY1,Active
+Cc2cc(S(=O)(=O)CC1CCCC1)c(N)c(=O)n2CC(=O)NCc3ccc(N)nc3C,CHEMBL33480_active,TRY1,Active
+NC(=N)c3ccc(CNC(=O)CNS(=O)(=O)c2ccc1ccccc1c2)cc3,CHEMBL156858_active,TRY1,Active
+NC(=N)c4cccc(C(=O)N[C@@H](C(=O)N2CCC(Cc1ccccc1)CC2)c3ccccc3)c4,CHEMBL163578_active,TRY1,Active
+CC(C)(C)OC(=O)N[C@H](C(C1CCCCC1)C2CCCCC2)C(=O)N3CCC[C@H]3C(=O)NCc4ccc(N)nc4,CHEMBL122331_active,TRY1,Active
+NC(=N)Nc3ccc(C1C\C(=C\I)OC(=O)C1NC(=O)c2ccccc2)cc3,CHEMBL135724_active,TRY1,Active
+NC(=N)c4ccc(CNc3ccc2ccn(Cc1ccc(C(N)=N)cc1)c2c3)cc4,CHEMBL173622_active,TRY1,Active
+NC(=N)NCCCNOC(=O)CN(C1CCCC1)C(=O)[C@@H](CC2CCCCC2)NCC(O)=O,CHEMBL332655_active,TRY1,Active
+CN(c1cccc(C(N)=N)c1)c3nc(Oc2cccc(C(N)=N)c2)c(F)c(C)c3F,CHEMBL52205_active,TRY1,Active
+CC(C)CCN(Cc2ccc1ccc(C(N)=N)cc1c2)C(=O)c3cccc4ccccc34,CHEMBL382064_active,TRY1,Active
+NC(=N)N3CCC(OCC[C@@H]1CCCCN1C(=O)[C@H](CC(O)=O)NC2CCCCCC2)CC3,CHEMBL309403_active,TRY1,Active
+NC(=N)NCCC[C@H]3NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCNC(=O)C3=O,CHEMBL98856_active,TRY1,Active
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C=O,CHEMBL139490_active,TRY1,Active
+NC(=N)N3CCC(OCCC1CCCCN1C(=O)[C@H](CC(O)=O)NC2CCCCCCC2)CC3,CHEMBL82658_active,TRY1,Active
+OC(=O)[C@@H]2[C@@H](CC1CCNCC1)C(=O)N2C(=O)N5CCN(C(=O)Cc4ccc(c3ccccc3)cc4)CC5,CHEMBL71061_active,TRY1,Active
+Cc3c(F)c(Oc1cccc(C(N)=N)c1)cc(Oc2cccc(C(N)=N)c2)c3F,CHEMBL126575_active,TRY1,Active
+CCOC(=O)[C@@H]4C[C@@H](Oc3c(F)c(Oc1cccc(C(=O)N(C)C)c1)nc(Oc2cc(C(N)=N)ccc2O)c3F)CN4,CHEMBL332388_active,TRY1,Active
+Cc2cc(S(=O)(=O)NCC1CCC1)c(N)c(=O)n2CC(=O)NCc3ccc(N)nc3C,CHEMBL32661_active,TRY1,Active
+NC(=N)c5ccc4ccc(CN(CCC[n+]1cc[nH]c1)C(=O)c2cccc3ccccc23)cc4c5,CHEMBL196182_active,TRY1,Active
+COC(=O)CC(CCCCc1ccc(NC(N)=N)cc1)c2cccc(C(N)=N)c2,CHEMBL351329_active,TRY1,Active
+NC(=N)c3cccc(OC2N=C(Oc1cccc(C(N)=N)n1)CNC2=O)c3,CHEMBL50961_active,TRY1,Active
+NC(=N)c3cccc(Oc2nccc(Oc1cccc(C(N)=N)n1)n2)c3,CHEMBL45732_active,TRY1,Active
+CC1CCC(C)N1CCCCCN3C(=O)C(c2cccc(C(N)=N)c2)Oc4ccccc34,CHEMBL130569_active,TRY1,Active
+CN(C)C(=O)c4cccc(Oc3nc(Oc1cc(C(N)=N)ccc1O)c(F)c(OC2CCN(CC(O)=O)CC2)c3F)c4,CHEMBL120438_active,TRY1,Active
+NC(=N)C3CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)c1ccccc1)C2=O)C3O,CHEMBL141106_active,TRY1,Active
+Cc3cc2C[C@@H](CC1CC1)C(=O)Nc2c(=O)n3CC(=O)NCc4ccc(N)nc4C,CHEMBL10785_active,TRY1,Active
+NC(=N)c4cccc(c1ccccc1C(=O)Nc3ccc(c2ccccc2S(N)(=O)=O)cc3)c4,CHEMBL160515_active,TRY1,Active
+C[C@@H]4CCN(C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C(N)=N)C1)NS(=O)(=O)c3ccc2ccccc2c3)[C@@H](C(O)=O)C4,CHEMBL126238_active,TRY1,Active
+Cc2cnc(NCC(C)(C)c1ccccc1)c(=O)n2CC(=O)NCc3ccc(N)nc3C,CHEMBL143139_active,TRY1,Active
+Cc2cnc(NCC(F)(F)c1ccccn1)c(=O)n2CC(=O)NCc3ccc(N)nc3C,CHEMBL143418_active,TRY1,Active
+COc4cccc(CCC(=O)N3CCN(C(=O)N2[C@H](C(O)=O)[C@@H](CC1CCNCC1)C2=O)CC3)c4,CHEMBL304985_active,TRY1,Active
+OC(=O)[C@@H]2[C@@H](CC1CCNCC1)C(=O)N2C(=O)N4CCN(C(=O)CCCCc3ccccc3)CC4,CHEMBL305738_active,TRY1,Active
+NC(=N)c5ccc4[nH]c(c2cc(Cc1nn[nH]n1)cc(Br)c2O)c(Cc3ccccc3)c4c5,CHEMBL49987_active,TRY1,Active
+COc3cccc(c2csc(c1cc(C(N)=N)sc1SC)n2)c3,CHEMBL29205_active,TRY1,Active
+NC5CCC(CNC(=O)[C@@H]1CCCN1C(=O)C4(O)c2ccccc2c3ccccc34)CC5,CHEMBL262967_active,TRY1,Active
+COc4ccc3sc(S(=O)(=O)N[C@H]2CCN(Cc1cc(C(N)=N)ccc1N)C2=O)cc3n4,CHEMBL96218_active,TRY1,Active
+NC(=N)N4CCC(CC(=O)CN3CCCC[C@H](NS(=O)(=O)c2ccc1OCCc1c2)C3=O)CC4,CHEMBL349172_active,TRY1,Active
+NC(=N)c3cccc(OCC(=O)Nc2ccc(C(=O)N1CC=CC1)cc2)c3,CHEMBL76408_active,TRY1,Active
+CSc1sc(C(N)=N)cc1c4nc(c3ccc2OCOc2c3)cs4,CHEMBL31967_active,TRY1,Active
+NC(=N)c5cccc(C(=O)N2Cc1ccc(O)cc1C[C@H]2C(=O)Nc4ccc(c3ccccc3S(N)(=O)=O)cc4)c5,CHEMBL99262_active,TRY1,Active
+Cc3ccc(NC(=O)CC(c1ccccc1)c2ccccc2)c(=O)n3CC(=O)NCC4CCN(C(N)=N)CC4,CHEMBL37035_active,TRY1,Active
+NC4CCC(CNC(=O)[C@@H]1CCCN1C(=O)CC(c2ccccc2)c3ccccn3)CC4,CHEMBL332870_active,TRY1,Active
+NC(=N)c2ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)CCc1ccccc1)cc2,CHEMBL415741_active,TRY1,Active
+NC(=N)c5ccc4ccc(CN(CCCc1ccccc1)C(=O)c2cccc3ccccc23)cc4c5,CHEMBL195238_active,TRY1,Active
+CCN(c2nc1ccccc1c(=O)o2)S(=O)(=O)c3ccc(Cl)cc3,CHEMBL165932_active,TRY1,Active
+Cc2ccc(NC(=O)CCc1ccccc1)c(=O)n2CC(=O)NCC3CCN(C(N)=N)CC3,CHEMBL290947_active,TRY1,Active
+OC(=O)[C@@H]2[C@@H](CC1CCNCC1)C(=O)N2C(=O)N5CCN(C(=O)Cc4ccc(Oc3ccccc3)cc4)CC5,CHEMBL302792_active,TRY1,Active
+NC(=N)N3CCC[C@H](NC(=O)CN2CCCC[C@@](N)(Cc1ccccc1)C2=O)C3O,CHEMBL431396_active,TRY1,Active
+OC(=O)[C@@H]2[C@@H](CC1CCNCC1)C(=O)N2C(=O)N5CCN(C(=O)Cc4cccc(Oc3ccccc3)c4)CC5,CHEMBL305457_active,TRY1,Active
+NC(=N)c3cccc(Oc2cncc(Oc1cccc(C(N)=N)n1)n2)c3,CHEMBL45785_active,TRY1,Active
+NC(=N)c4cccc(Oc1ccccc1NC(=O)c3ccc(c2ccccc2S(N)(=O)=O)cc3)c4,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)c2ccccc2,CHEMBL134268_active,TRY1,Active

Actives/actives_table_WEE1.csv

@@ -0,0 +1,103 @@
+SMILES,Molecule Name,Target Name,Type
+NC(=O)CCn2c1ccc(O)cc1c5c2cc(c3ccccc3Cl)c4c(=O)[nH]c(=O)c45,CHEMBL472542_active,WEE1,Active
+Oc6ccc5n(CCC(=O)NS(=O)(=O)c1ccccc1)c4cc(c2ccccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL515352_active,WEE1,Active
+OCCCn2c1ccc(O)cc1c5c2cc(c3c(Cl)cccc3Cl)c4c(=O)[nH]c(=O)c45,CHEMBL471163_active,WEE1,Active
+OCCn2c1ccc(O)cc1c5c2cc(c3c(Cl)cccc3Cl)c4c(=O)[nH]c(=O)c45,CHEMBL471157_active,WEE1,Active
+OCCCn2c1ccc(O)cc1c5c2cc(c3ccccc3Cl)c4c(=O)[nH]c(=O)c45,CHEMBL411662_active,WEE1,Active
+Oc6ccc5n(CCS(=O)n1ccnn1)c4cc(c2ccccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL486517_active,WEE1,Active
+Oc6ccc5n(CCS(=O)c1nnc[nH]1)c4cc(c2ccccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL472208_active,WEE1,Active
+OC(=O)CCn2c1ccc(O)cc1c5c2cc(c3ccccc3Cl)c4c(=O)[nH]c(=O)c45,CHEMBL459889_active,WEE1,Active
+Oc5ccc4[nH]c3cc(c1ccccc1Cl)c2c(=O)[nH]c(=O)c2c3c4c5,CHEMBL379975_active,WEE1,Active
+Cn3c2cc(C(=O)NCCN1CCCC1)c(O)cc2c6c3cc(c4ccccc4Cl)c5c(=O)[nH]c(=O)c56,CHEMBL272267_active,WEE1,Active
+OCCn3c2cc(OCCCN1CCOCC1)c(O)cc2c6c3cc(c4ccccc4Cl)c5c(=O)[nH]c(=O)c56,CHEMBL271715_active,WEE1,Active
+Cn3c2cc(C(=O)NCCn1cccc1)c(O)cc2c6c3cc(c4ccccc4Cl)c5c(=O)[nH]c(=O)c56,CHEMBL472689_active,WEE1,Active
+Oc6ccc5n(CCCc1nnn[nH]1)c4cc(c2ccccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL471329_active,WEE1,Active
+OCCn3c2=CC(OCCCn1cccc1)C(O)(O)C=c2c6c3cc(c4ccccc4Cl)c5c(=O)[nH]c(=O)c56,CHEMBL469822_active,WEE1,Active
+OCCn3c2cc(CCCCN1CCOCC1)c(O)cc2c6c3cc(c4ccccc4Cl)c5c(=O)[nH]c(=O)c56,CHEMBL258067_active,WEE1,Active
+Oc6ccc5n(CCS(=O)(=O)c1nnc[nH]1)c4cc(c2ccccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL472209_active,WEE1,Active
+Oc6ccc5n(CCS(=O)(=O)n1ccnn1)c4cc(c2ccccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL487757_active,WEE1,Active
+Cn3c2cc(SCCCN1CCCC1)c(O)cc2c6c3cc(c4ccccc4Cl)c5c(=O)[nH]c(=O)c56,CHEMBL404335_active,WEE1,Active
+Cn3c2cc(SCCCn1cccc1)c(O)cc2c6c3cc(c4ccccc4Cl)c5c(=O)[nH]c(=O)c56,CHEMBL474714_active,WEE1,Active
+NC(=O)CCn2c1ccc(O)cc1c4c2ccc3c(=O)[nH]c(=O)c34,CHEMBL484808_active,WEE1,Active
+Oc6ccc5n(CCc1nnn[nH]1)c4cc(c2ccccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL512342_active,WEE1,Active
+OC(=O)CCn2c1ccc(O)cc1c4c2ccc3c(=O)[nH]c(=O)c34,CHEMBL520182_active,WEE1,Active
+OCCn3c2cc(OCCCN1CCCC1)c(O)cc2c6c3cc(c4ccccc4Cl)c5c(=O)[nH]c(=O)c56,CHEMBL270021_active,WEE1,Active
+OCCn3c2cc(CCCCN1CCCC1)c(O)cc2c6c3cc(c4ccccc4Cl)c5c(=O)[nH]c(=O)c56,CHEMBL255565_active,WEE1,Active
+Oc6ccc5n(CCSc1nnc[nH]1)c4cc(c2ccccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL513079_active,WEE1,Active
+OCCn3c2cc(OCCCn1cccc1)c(O)cc2c6c3cc(c4ccccc4Cl)c5c(=O)[nH]c(=O)c56,CHEMBL474111_active,WEE1,Active
+OCCn3c2cc(CCCCn1cccc1)c(O)cc2c6c3cc(c4ccccc4Cl)c5c(=O)[nH]c(=O)c56,CHEMBL469612_active,WEE1,Active
+Oc6ccc5n(CCSn1ccnn1)c4cc(c2ccccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL521200_active,WEE1,Active
+OCCn2c1ccc(O)cc1c4c2ccc3c(=O)[nH]c(=O)c34,CHEMBL475325_active,WEE1,Active
+Oc1cc6c(cc1OCCCN2CCOCC2)[nH]c5cc(c3ccccc3Cl)c4c(=O)[nH]c(=O)c4c56,CHEMBL256480_active,WEE1,Active
+Cn3c2cc(CCCCN1CCOCC1)c(O)cc2c6c3cc(c4ccccc4Cl)c5c(=O)[nH]c(=O)c56,CHEMBL438566_active,WEE1,Active
+Cn3c(=O)c(c1c(Cl)cccc1Cl)cc4cnc(Nc2ccc(CCCC(O)=O)cc2)nc34,CHEMBL113070_active,WEE1,Active
+Oc5ccc4oc3cc(c1ccccc1Cl)c2c(=O)[nH]c(=O)c2c3c4c5,CHEMBL386398_active,WEE1,Active
+Cn3c2cc(S(=O)CCCN1CCCC1)c(O)cc2c6c3cc(c4ccccc4Cl)c5c(=O)[nH]c(=O)c56,CHEMBL270866_active,WEE1,Active
+Cn3c2cc(S(=O)CCCn1cccc1)c(O)cc2c6c3cc(c4ccccc4Cl)c5c(=O)[nH]c(=O)c56,CHEMBL475524_active,WEE1,Active
+Oc1cc6c(cc1OCCCN2CCCC2)[nH]c5cc(c3ccccc3Cl)c4c(=O)[nH]c(=O)c4c56,CHEMBL271071_active,WEE1,Active
+Cn3c2cc(CCCCN1CCCC1)c(O)cc2c6c3cc(c4ccccc4Cl)c5c(=O)[nH]c(=O)c56,CHEMBL271084_active,WEE1,Active
+Oc1cc6c(cc1OCCCn2cccc2)[nH]c5cc(c3ccccc3Cl)c4c(=O)[nH]c(=O)c4c56,CHEMBL485638_active,WEE1,Active
+Cn3c2cc(CCCCn1cccc1)c(O)cc2c6c3cc(c4ccccc4Cl)c5c(=O)[nH]c(=O)c56,CHEMBL488783_active,WEE1,Active
+Oc1cc6c(cc1CCCCN2CCOCC2)[nH]c5cc(c3ccccc3Cl)c4c(=O)[nH]c(=O)c4c56,CHEMBL403679_active,WEE1,Active
+Oc5ccc4[nH]c3cc(c1cc[nH]c1)c2c(=O)[nH]c(=O)c2c3c4c5,CHEMBL213422_active,WEE1,Active
+Cn3c(=O)c(c1c(Cl)cc(O)cc1Cl)cc4cnc(Nc2ccc(OCCCC(O)=O)cc2)nc34,CHEMBL181314_active,WEE1,Active
+Cn3c(=O)c(c1c(Cl)ccc(O)c1Cl)cc4cnc(Nc2ccc(OCCCC(O)=O)cc2)nc34,CHEMBL366922_active,WEE1,Active
+Oc5ccc4[nH]c3cc(c1ccsc1)c2c(=O)[nH]c(=O)c2c3c4c5,CHEMBL377839_active,WEE1,Active
+Cn3c2cc(S(=O)(=O)NCCn1cccc1)c(O)cc2c6c3cc(c4ccccc4Cl)c5c(=O)[nH]c(=O)c56,CHEMBL514192_active,WEE1,Active
+Cn3c2cc(S(=O)(=O)NCCN1CCCC1)c(O)cc2c6c3cc(c4ccccc4Cl)c5c(=O)[nH]c(=O)c56,CHEMBL402093_active,WEE1,Active
+Oc1cc6c(cc1CCCCN2CCCC2)[nH]c5cc(c3ccccc3Cl)c4c(=O)[nH]c(=O)c4c56,CHEMBL272946_active,WEE1,Active
+Oc1cc6c(cc1CCCCn2cccc2)[nH]c5cc(c3ccccc3Cl)c4c(=O)[nH]c(=O)c4c56,CHEMBL518903_active,WEE1,Active
+Oc6ccc5n(CCCC(=O)n1ccnc1)c4cc(c2ccccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL530112_active,WEE1,Active
+Oc6ccc5n(CCCn1ccnc1)c4cc(c2ccccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL486665_active,WEE1,Active
+Cn3c2cc(OCCCN1CCOCC1)c(O)cc2c6c3cc(c4ccccc4Cl)c5c(=O)[nH]c(=O)c56,CHEMBL272351_active,WEE1,Active
+Oc6ccc5n(CCCC(=O)n1ccnc1)c4cc(c2c(Cl)cccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL483786_active,WEE1,Active
+Oc6ccc5n(CCCn1ccnc1)c4cc(c2c(Cl)cccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL452829_active,WEE1,Active
+CN6CCN(CCCn2c1ccc(O)cc1c5c2cc(c3c(Cl)cccc3Cl)c4c(=O)[nH]c(=O)c45)CC6,CHEMBL452078_active,WEE1,Active
+Oc6ccc5n(CCCN1CCOCC1)c4cc(c2c(Cl)cccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL486828_active,WEE1,Active
+Oc6ccc5n(CCN1CCOCC1)c4cc(c2ccccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL529669_active,WEE1,Active
+Oc6ccc5n(CCCC(=O)N1CCOCC1)c4cc(c2c(Cl)cccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL483611_active,WEE1,Active
+Oc6ccc5n(CCC(=O)N1CCOCC1)c4cc(c2ccccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL486100_active,WEE1,Active
+Oc6ccc5n(CCCNc1ccccc1)c4cc(c2c(Cl)cccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL461134_active,WEE1,Active
+Cn4c(=O)c(c1c(Cl)cccc1Cl)cc5cnc(Nc3ccc(CCCC2N=NN=N2)cc3)nc45,CHEMBL178510_active,WEE1,Active
+Oc6ccc5n(CCCC(=O)N1CCOCC1)c4cc(c2ccccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL519212_active,WEE1,Active
+Oc6ccc5n(CCCN1CCOCC1)c4cc(c2ccccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL486661_active,WEE1,Active
+Cn3c(=O)c(c1c(Cl)ccc(O)c1Cl)cc4cnc(Nc2ccccc2)nc34,CHEMBL181233_active,WEE1,Active
+Oc6ccc5n(CCCNc1ccccc1)c4cc(c2ccccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL460079_active,WEE1,Active
+Cn3c2cc(OCCCN1CCCC1)c(O)cc2c6c3cc(c4ccccc4Cl)c5c(=O)[nH]c(=O)c56,CHEMBL255427_active,WEE1,Active
+Cn3c2cc(OCCCn1cccc1)c(O)cc2c6c3cc(c4ccccc4Cl)c5c(=O)[nH]c(=O)c56,CHEMBL472687_active,WEE1,Active
+Oc5ccc4sc3cc(c1ccccc1)c2c(=O)[nH]c(=O)c2c3c4c5,CHEMBL378756_active,WEE1,Active
+CCN(CC)CCOc4ccc(Nc3ncc2cc(c1c(Cl)cc(O)cc1Cl)c(=O)n(C)c2n3)cc4,CHEMBL540206_active,WEE1,Active
+CN6CCN(CCCn2c1ccc(O)cc1c5c2cc(c3ccccc3Cl)c4c(=O)[nH]c(=O)c45)CC6,CHEMBL508412_active,WEE1,Active
+Cn3c(=O)c(c1c(Cl)cccc1Cl)cc4cnc(Nc2ccc(OCCCC(O)=O)cc2)nc34,CHEMBL181285_active,WEE1,Active
+Oc6ccc5n(CCC(=O)n1ccnc1)c4cc(c2ccccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL520537_active,WEE1,Active
+Oc6ccc5n(CCn1ccnc1)c4cc(c2ccccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL529897_active,WEE1,Active
+Oc6ccc5n(CCCNc1ccccc1)c4cc(c2ccccc2)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL452079_active,WEE1,Active
+Oc5ccc4n(CCCNc1ccccc1)c3ccc2c(=O)[nH]c(=O)c2c3c4c5,CHEMBL483800_active,WEE1,Active
+Cn4c(=O)c(c1c(Cl)cccc1Cl)cc5cnc(Nc3ccc(CCCC(=O)OCCN2CCOCC2)cc3)nc45,CHEMBL362862_active,WEE1,Active
+Oc4ccc3[nH]c2ccc1c(=O)[nH]c(=O)c1c2c3c4,CHEMBL209907_active,WEE1,Active
+Oc6ccc5n(CCCn1ccnc1)c4cc(c2ccccc2)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL519238_active,WEE1,Active
+Oc6ccc5n(CCN1CCOCC1)c4cc(c2c(Cl)cccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL520071_active,WEE1,Active
+Oc5ccc4n(CCCC(=O)n1ccnc1)c3ccc2c(=O)[nH]c(=O)c2c3c4c5,CHEMBL521065_active,WEE1,Active
+Oc6ccc5n(CCC(=O)N1CCOCC1)c4cc(c2c(Cl)cccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL486101_active,WEE1,Active
+Oc6ccc5n(CCn1ccnc1)c4cc(c2c(Cl)cccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL508294_active,WEE1,Active
+Oc6ccc5n(CCC(=O)n1ccnc1)c4cc(c2c(Cl)cccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL486728_active,WEE1,Active
+Oc5ccc4[nH]c3cc(c1cccs1)c2c(=O)[nH]c(=O)c2c3c4c5,CHEMBL209486_active,WEE1,Active
+Oc6ccc5n(CCN1CCOCC1)c4cc(c2ccccc2)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL521051_active,WEE1,Active
+Oc5ccc4n(CCC(=O)N1CCOCC1)c3ccc2c(=O)[nH]c(=O)c2c3c4c5,CHEMBL488572_active,WEE1,Active
+Cn2c1ccc(O)cc1c4c2ccc3c(=O)[nH]c(=O)c34,CHEMBL507613_active,WEE1,Active
+Cn4c(=O)c(c1c(Cl)cccc1Cl)cc5cnc(Nc3ccc(CCCC(=O)OCCN2CCCCC2)cc3)nc45,CHEMBL362692_active,WEE1,Active
+Cn3c2cc(S(=O)(=O)CCCn1cccc1)c(O)cc2c6c3cc(c4ccccc4Cl)c5c(=O)[nH]c(=O)c56,CHEMBL520984_active,WEE1,Active
+Cn3c2cc(S(=O)(=O)CCCN1CCCC1)c(O)cc2c6c3cc(c4ccccc4Cl)c5c(=O)[nH]c(=O)c56,CHEMBL257857_active,WEE1,Active
+CN(C)CCNC(=O)CCn2c1ccc(O)cc1c4c2ccc3c(=O)[nH]c(=O)c34,CHEMBL483801_active,WEE1,Active
+Oc5ccc4[nH]c3cc(c1ccc[nH]1)c2c(=O)[nH]c(=O)c2c3c4c5,CHEMBL379149_active,WEE1,Active
+Oc5ccc4n(CCC(=O)n1ccnc1)c3ccc2c(=O)[nH]c(=O)c2c3c4c5,CHEMBL488571_active,WEE1,Active
+Oc6ccc5n(CCn1ccnc1)c4cc(c2ccccc2)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL488899_active,WEE1,Active
+Oc5ccc4n(CCCC(=O)N1CCOCC1)c3ccc2c(=O)[nH]c(=O)c2c3c4c5,CHEMBL520049_active,WEE1,Active
+Oc6ccc5n(CCCN1CCOCC1)c4cc(c2ccccc2)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL510668_active,WEE1,Active
+CN6CCN(CCCn2c1ccc(O)cc1c5c2cc(c3ccccc3)c4c(=O)[nH]c(=O)c45)CC6,CHEMBL453347_active,WEE1,Active
+CN5CCN(CCCn2c1ccc(O)cc1c4c2ccc3c(=O)[nH]c(=O)c34)CC5,CHEMBL483953_active,WEE1,Active
+Oc5ccc4oc3cc(c1ccccc1)c2c(=O)[nH]c(=O)c2c3c4c5,CHEMBL441695_active,WEE1,Active
+Oc6ccc5[nH]c4cc(c1ccccc1c2ccccc2)c3c(=O)[nH]c(=O)c3c4c5c6,CHEMBL379346_active,WEE1,Active
+Oc5ccc4[nH]c3cc(c1cccnc1)c2c(=O)[nH]c(=O)c2c3c4c5,CHEMBL214172_active,WEE1,Active
+CCOc3cc2ncc(C#N)c(Nc1ccc(F)c(Cl)c1)c2cc3NC(=O)\C=C\CN(C)C,CHEMBL607707_active,WEE1,Active
+Oc5ccc4[nH]c3cc(c1ccncc1)c2c(=O)[nH]c(=O)c2c3c4c5,CHEMBL378347_active,WEE1,Active