Add files using upload-large-folder tool

topu-lbvs-full/hxk4/CHEMBL3820_topUnbiased.csv

@@ -0,0 +1,411 @@
+smiles,ID,is_active
+CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1,CHEMBL550904,1
+COc1ccccc1Oc1cc2nc(-c3ccccn3)[nH]c2cc1C1CCCN1C(C)=O,CHEMBL558266,1
+COc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)cn3)c3cc(C)oc3c2)cn1,CHEMBL3218497,1
+CS(=O)(=O)c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl,CHEMBL3765816,1
+CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1,CHEMBL1096435,1
+CS(=O)(=O)c1ccc([C@@H](C[C@H]2CCC(=O)C2)C(=O)Nc2cnccn2)cc1Cl,CHEMBL1783734,1
+Cc1csc(NC(=O)c2cc(Cl)ccc2N)n1,CHEMBL474748,1
+Cn1ccnc1Sc1cc(C(=O)Nc2cccc(F)c2)c(N)cc1F,CHEMBL239481,1
+O=C(Nc1nc2c(s1)CCCC2)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1,CHEMBL1165284,1
+O=C(O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1,CHEMBL2165620,1
+C(=C/c1ccccc1)\C[N+]12CN3CN(CN(C3)C1)C2,CHEMBL4446405,0
+C/C(=C(\C(=O)Nc1nccs1)c1ccc(S(C)(=O)=O)cc1)C1CCCC1,CHEMBL1258543,0
+C/C(=N/O)c1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1,CHEMBL2337926,0
+C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl,CHEMBL3883384,0
+C=CC(=O)Nc1ccccc1Oc1nc(Nc2cnn(CCOC)c2)ncc1Cl,CHEMBL3884839,0
+C=CCN(C(=O)Nc1nc2ccccc2s1)c1ccc(OC(C)(C)C(=O)O)cc1,CHEMBL3126547,0
+C=CCN(C(=O)Nc1nc2ccccc2s1)c1ccc(OC(C)(C)C(=O)OCC)cc1,CHEMBL3126565,0
+C=CCN(C(=O)Nc1nccs1)c1ccc(OC(C)(C)C(=O)OCC)cc1,CHEMBL3126574,0
+CC(=O)CCc1cc(C(=O)Nc2nc3c(s2)CCC3)c(C)o1,CHEMBL1821913,0
+CC(=O)N(C)CC(=O)N1CCCC1c1cc(C(=O)Nc2ncc(Cl)s2)c(C)s1,CHEMBL4294026,0
+CC(=O)N1CCCC1c1cc(C(=O)Nc2nc3c(s2)CCC3)c(C)s1,CHEMBL4281831,0
+CC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccccc1C#N,CHEMBL563668,0
+CC(=O)N1CCCCC1c1cc(C(=O)Nc2nc3c(s2)CCC3)c(C)s1,CHEMBL4289044,0
+CC(=O)NCC(=O)N1CCCC1c1cc(C(=O)Nc2ncc(Cl)s2)c(C)s1,CHEMBL4283460,0
+CC(=O)OCc1cc(C(=O)Nc2nc3c(s2)CCC3)c(C)o1,CHEMBL1821918,0
+CC(=O)Oc1ccccc1-c1cc(C(=O)Nc2nc3c(s2)CCC3)c(C)o1,CHEMBL1821931,0
+CC(=O)c1cc(C(=O)Nc2nc3c(s2)CCC3)c(C)o1,CHEMBL1822124,0
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+CC(=O)c1ccccc1-c1cc(C(=O)Nc2nc3c(s2)CCC3)c(C)o1,CHEMBL1821919,0
+CC(=O)c1ccccc1-c1cc(C(=O)Nc2nc3c(s2)CCC3)co1,CHEMBL1821927,0
+CC(=O)c1ccccc1-c1cc(C(=O)Nc2nc3c(s2)CCC3)cs1,CHEMBL1821923,0
+CC(=O)c1ccccc1-c1cc(C(=O)Nc2nc3c(s2)CCCC3)c(C)s1,CHEMBL1821729,0
+CC(=O)c1ccccc1-c1cc(C(=O)Nc2nc3c(s2)CCCC3)cs1,CHEMBL1821925,0
+CC(C)(C)C(=O)N1N=CC[C@H]1c1ccccc1,CHEMBL4521353,0
+CC(C)(C)OC(=O)c1ccc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1,CHEMBL3924908,0
+CC(C)(C)S(=O)(=O)c1cnn(C(CC2CCOCC2)C(=O)Nc2ncc(F)s2)c1,CHEMBL4090191,0
+CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)no1,CHEMBL166031,0
+CC(C)(O)C#Cc1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1,CHEMBL2337929,0
+CC(C)(O)[C@@H](O)c1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1,CHEMBL2338348,0
+CC(C)(Oc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1)C(=O)O,CHEMBL4746566,0
+CC(C)(Oc1ccc(N(CC2CC2)C(=O)Nc2ccc(C(=O)O)cn2)cc1)C(=O)O,CHEMBL3126562,0
+CC(C)(Oc1ccc(N(CC2CCCC2)C(=O)Nc2nccs2)cc1)C(=O)O,CHEMBL3126556,0
+CC(C)(Oc1ccc(N(CC2CCCCC2)C(=O)Nc2nccs2)cc1)C(=O)O,CHEMBL3126557,0
+CC(C)(Oc1ccc(N(Cc2cccc(F)c2)C(=O)Nc2nc3ccccc3s2)cc1)C(=O)O,CHEMBL3126551,0
+CC(C)(Oc1ccc(N(Cc2ccco2)C(=O)Nc2nc3ccccc3s2)cc1)C(=O)O,CHEMBL3126550,0
+CC(C)(Oc1ccc(N(Cc2ccco2)C(=O)Nc2nccs2)cc1)C(=O)O,CHEMBL3126558,0
+CC(C)/C=C(/C(=O)Nc1nccs1)c1ccc(S(C)(=O)=O)cc1,CHEMBL1258886,0
+CC(C)/C=C1\SC(NC(=O)C(CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)=NC1=O,CHEMBL1164726,0
+CC(C)=CCN(C(=O)Nc1nc2ccccc2s1)c1ccc(OC(C)(C)C(=O)O)cc1,CHEMBL3126548,0
+CC(C)=CCN(C(=O)Nc1nccs1)c1ccc(OC(C)(C)C(=O)O)cc1,CHEMBL3126555,0
+CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)C3CC3)cc2)cc(C(=O)Nc2nccn3ccnc23)c1,CHEMBL2023062,0
+CC(C)CC(C(=O)Nc1nccs1)N1CCN(S(C)(=O)=O)CC1,CHEMBL2346908,0
+CC(C)CC(C(=O)Nc1nccs1)N1Cc2ccccc2C1,CHEMBL2346907,0
+CC(C)CCN(C(=O)Nc1nc2ccccc2s1)c1ccc(OC(C)(C)C(=O)O)cc1,CHEMBL3126761,0
+CC(C)CCN(C(=O)Nc1nccs1)c1ccc(OC(C)(C)C(=O)O)cc1,CHEMBL3126553,0
+CC(C)C[C@@H](C(=O)Nc1nccs1)n1c(=O)[nH]c2ccccc2c1=O,CHEMBL2346903,0
+CC(C)C[C@H](NC(=O)c1cnc(NC(=O)C(CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)s1)C(=O)O,CHEMBL3218718,0
+CC(C)OC(=O)c1ccc(NC(=O)Cc2ccc(/C=C3\SC(=O)NC3=O)cc2[N+](=O)[O-])nc1,CHEMBL4463568,0
+CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ccnc(=O)[nH]2)c1,CHEMBL2408134,0
+CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2cncc(=O)[nH]2)c1,CHEMBL2408135,0
+CC(C)c1nc(NC(=O)C(CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)sc1I,CHEMBL1164586,0
+CC(C)n1cc(-c2cc(-c3ccc(CN4CCOCC4)cc3)cnc2N)nn1,CHEMBL3971067,0
+CC(Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1)C(=O)N(C)C,CHEMBL561172,0
+CC(Oc1ccc(F)cc1F)(C(=O)Nc1nc(CC(=O)O)c(Cl)s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,CHEMBL5275454,0
+CC/C=C(/C(=O)Nc1nccs1)c1ccc(S(C)(=O)=O)cc1,CHEMBL1258769,0
+CC1=C(C#N)C(c2ccc3[nH]nc(C)c3c2)C(C#N)=C(C)N1,CHEMBL4593677,0
+CCCCCN(C(=O)Nc1nccs1)c1ccc(OC(C)(C)C(=O)O)cc1,CHEMBL3126552,0
+CCCCCN(C(=O)Nc1nccs1)c1ccc(OC(C)(C)C(=O)OCC)cc1,CHEMBL3126571,0
+CCCN(C(=O)Nc1cc(C)on1)c1ccc(OC(C)(C)C(=O)O)cc1,CHEMBL3126545,0
+CCCN(C(=O)Nc1ccccn1)c1ccc(OC(C)(C)C(=O)O)cc1,CHEMBL3126546,0
+CCCN(C(=O)Nc1nc(C)cs1)c1ccc(OC(C)(C)C(=O)O)cc1,CHEMBL3126544,0
+CCCN(C(=O)Nc1nc2ccc(C)cc2s1)c1ccc(OC(C)(C)C(=O)O)cc1,CHEMBL3126561,0
+CCCNCc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1,CHEMBL3235159,0
+CCCOc1ccc(OCc2cccc(F)c2)cc1C(=O)Nc1ccc(C(=O)O)cn1,CHEMBL4528726,0
+CCN(C(=O)Nc1nc2ccccc2s1)c1ccc(OC(C)(C)C(=O)O)cc1,CHEMBL3126583,0
+CCN(CC(=O)O)CC(=O)N1CCC[C@H]1c1cc(C(=O)Nc2ncc(F)s2)c(C)s1,CHEMBL4294372,0
+CCN(CC)CCn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1,CHEMBL3235162,0
+CCN1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(F)cc1,CHEMBL557463,0
+CCNC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(F)cc1,CHEMBL560204,0
+CCOC(=O)C(C)(C)Oc1ccc(N(CC)C(=O)Nc2nc3ccccc3s2)cc1,CHEMBL3126578,0
+CCOC(=O)C(C)(C)Oc1ccc(N(CC2CCCC2)C(=O)Nc2nccs2)cc1,CHEMBL3126576,0
+CCOC(=O)C(C)(C)Oc1ccc(N(CC2CCCCC2)C(=O)Nc2nccs2)cc1,CHEMBL3126577,0
+CCOC(=O)C(C)(C)Oc1ccc(N(CC=C(C)C)C(=O)Nc2nccs2)cc1,CHEMBL3126575,0
+CCOC(=O)C(C)(C)Oc1ccc(N(CCC(C)C)C(=O)Nc2nccs2)cc1,CHEMBL3126572,0
+CCOC(=O)C(C)(C)Oc1ccc(N(Cc2cccc(F)c2)C(=O)Nc2nccs2)cc1,CHEMBL3126580,0
+CCOC(=O)C(C)(C)Oc1ccc(N(Cc2ccco2)C(=O)Nc2nc3ccccc3s2)cc1,CHEMBL3126569,0
+CCOC(=O)C(C)(C)Oc1ccc(N(Cc2ccco2)C(=O)Nc2nccs2)cc1,CHEMBL3126579,0
+CCOC(=O)N1CCCC1c1cc2[nH]c(-c3cccnc3)nc2cc1Oc1ccc(F)cc1,CHEMBL557533,0
+CCOC(=O)N1CCCC1c1cc2c(cc1Oc1ccc(F)cc1)nc(-c1cccnc1)n2C,CHEMBL552142,0
+CCOC(=O)Nc1ncc(Sc2ccccn2)cc1Oc1cccnc1CC,CHEMBL3338058,0
+CCOC(=O)c1ccc(NC(=O)Cc2ccc(/C=C3\SC(=O)NC3=O)cc2[N+](=O)[O-])nc1,CHEMBL4550307,0
+CCOCCN(C(=O)Nc1nc2ccccc2s1)c1ccc(OC(C)(C)C(=O)O)cc1,CHEMBL3126762,0
+CCOCCN(C(=O)Nc1nc2ccccc2s1)c1ccc(OC(C)(C)C(=O)OCC)cc1,CHEMBL3126564,0
+CCOCCN(C(=O)Nc1nccs1)c1ccc(OC(C)(C)C(=O)O)cc1,CHEMBL3126554,0
+CCOCCN(C(=O)Nc1nccs1)c1ccc(OC(C)(C)C(=O)OCC)cc1,CHEMBL3126573,0
+CCOCn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1,CHEMBL3235161,0
+CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2CCCC2)cc1,CHEMBL606374,0
+CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2CCNC2=O)cc1,CHEMBL593002,0
+CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O,CHEMBL4802045,0
+CC[C@H]1OC(O)[C@H](NC(=O)c2ccc(C)o2)[C@@H](O)[C@@H]1O,CHEMBL4847087,0
+CC[C@H]1OC(O)[C@H](NC(=O)c2ccc(C)o2)[C@@H](O)[C@H]1O,CHEMBL4859182,0
+CCc1ccccc1C(=O)Nc1n[nH]c2c(C)c(F)c(C3C(C#N)=C(C)N(C)C(C)=C3C#N)cc12,CHEMBL4580220,0
+CCc1nc(NC(=O)c2cc(C)oc2C)sc1CC,CHEMBL1821905,0
+CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NC(C)C,CHEMBL3338062,0
+CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(C)=O,CHEMBL3338057,0
+CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC=O,CHEMBL3338056,0
+CCc1oc(-c2ccccc2C(C)=O)cc1C(=O)Nc1nc2c(s1)CCC2,CHEMBL1821928,0
+CCc1oc(-c2ccccc2C(C)=O)cc1C(=O)Nc1nc2c(s1)CCCC2,CHEMBL1821930,0
+CCc1oc(-c2ccccc2S(C)(=O)=O)cc1C(=O)Nc1nc2c(s1)CCC2,CHEMBL1821942,0
+CCc1sc(-c2ccccc2C(C)=O)cc1C(=O)Nc1nc2c(s1)CCCC2,CHEMBL1821926,0
+CCc1sc(-c2ccccc2C(N)=O)cc1C(=O)Nc1nc2c(s1)CCC2,CHEMBL1822111,0
+CCc1sc(-c2ccccc2S(C)(=O)=O)cc1C(=O)Nc1nc2c(s1)CCC2,CHEMBL1821939,0
+CCc1sc(-c2ccccc2S(C)(=O)=O)cc1C(=O)Nc1nc2c(s1)CCCC2,CHEMBL1821940,0
+CCn1nccc1Oc1cc(C(O)C2CCOCC2)cnc1NC(=O)NC,CHEMBL3358437,0
+CN(C)CC#Cc1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1,CHEMBL2337930,0
+CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1,CHEMBL4438748,0
+CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c(F)c1,CHEMBL4860979,0
+CN1CCC(OC(C(=O)Nc2ncc(F)s2)c2ccc(S(=O)(=O)C3CC3)cc2)CC1,CHEMBL3961301,0
+CN1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(F)cc1,CHEMBL550877,0
+CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1,CHEMBL4445670,0
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+COC(=O)c1ccccc1-c1cc(C(=O)Nc2nc3c(s2)CCC3)c(C)o1,CHEMBL1821933,0
+COC1CN(C(=O)c2cnc(Oc3cc(C(=O)Nc4cnccn4)cc4oc(C)cc34)cn2)C1,CHEMBL3218492,0
+COCC#Cc1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1,CHEMBL2337931,0
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+COCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)c1,CHEMBL4216481,0
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+COc1cc(NS(=O)(=O)C2CC2)ccc1-c1cnc(N)c(-c2ccc3c(c2)CCNC3=O)c1,CHEMBL4867931,0
+COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O,CHEMBL1077979,0
+COc1cc(OC)cc(OCc2ccc(C(=O)O)cn2)c1,CHEMBL192027,0
+COc1ccc(-c2cc(C(=O)Nc3nc4c(s3)CCC4)c(C)o2)cc1OC,CHEMBL1822131,0
+COc1ccc(NC(=O)CN2CCN(c3ccc(F)cc3F)CC2)cc1OC,CHEMBL611214,0
+COc1ccc(NC(=O)c2cc(Sc3nccn3C)c(F)cc2N)cc1OC,CHEMBL595519,0
+COc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(OC)cc3)c2)cc1,CHEMBL594566,0
+COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N(C(C)C)C(C)C)cc3)sc2n1,CHEMBL577191,0
+COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N(C)C)cc3)sc2n1,CHEMBL575302,0
+COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N(C)CCO)cc3)sc2n1,CHEMBL573072,0
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+COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N(C)Cc4ccco4)cc3)sc2n1,CHEMBL575055,0
+COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N(C)Cc4nccn4C)cc3)sc2n1,CHEMBL575096,0
+COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2n1,CHEMBL576925,0
+COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)sc2n1,CHEMBL573983,0
+COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N4CCNCC4)cc3)sc2n1,CHEMBL1204008,0
+COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2n1,CHEMBL577805,0
+COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NC4CC4)cc3)sc2n1,CHEMBL575303,0
+COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NC4CCCCC4)cc3)sc2n1,CHEMBL575529,0
+COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCC(=O)O)cc3)sc2n1,CHEMBL575305,0
+COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCCC(=O)O)cc3)sc2n1,CHEMBL575057,0
+COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCCN(C)C)cc3)sc2n1,CHEMBL577190,0
+COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCc4ccccc4)cc3)sc2n1,CHEMBL576361,0
+COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCc4ccccn4)cc3)sc2n1,CHEMBL574402,0
+COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCc4cccnc4)cc3)sc2n1,CHEMBL577785,0
+COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCc4ccco4)cc3)sc2n1,CHEMBL575495,0
+COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCc4cccs4)cc3)sc2n1,CHEMBL573071,0
+COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCc4ccncc4)cc3)sc2n1,CHEMBL574881,0
+COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)Nc4ccccc4)cc3)sc2n1,CHEMBL573520,0
+COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)Nc4cccnc4)cc3)sc2n1,CHEMBL575725,0
+COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(N)(=O)=O)cc3)sc2n1,CHEMBL573294,0
+COc1cccc(NC(=O)c2cc(Sc3nccn3C)c(F)cc2N)c1,CHEMBL239049,0
+COc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(OC)c3)c2)c1,CHEMBL595273,0
+COc1ccccc1-c1cc(C(=O)Nc2nc3c(s2)CCC3)c(C)o1,CHEMBL1822128,0
+COc1ccccc1NC(=O)c1cccc(C(=O)Nc2ccccc2OC)c1,CHEMBL596181,0
+CS(=O)(=O)Cc1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1,CHEMBL2337927,0
+CS(=O)(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(F)cc1,CHEMBL564960,0
+CS(=O)(=O)c1ccc(/C(=C/C2CCCC2)C(=O)Nc2nccs2)cc1,CHEMBL1258542,0
+CS(=O)(=O)c1ccc(/C(=C\C2CCCC2)C(=O)Nc2ccccn2)cc1Cl,CHEMBL1257500,0
+CS(=O)(=O)c1ccc(/C(=C\C2CCCC2)C(=O)Nc2ncc(Br)s2)cc1,CHEMBL1257390,0
+CS(=O)(=O)c1ccc(/C(=C\C2CCCC2)C(=O)Nc2ncc(C#N)s2)cc1,CHEMBL1255593,0
+CS(=O)(=O)c1ccc(/C(=C\C2CCCC2)C(=O)Nc2ncc(Cl)s2)cc1,CHEMBL1257270,0
+CS(=O)(=O)c1ccc(/C(=C\C2CCCC2)C(=O)Nc2nccs2)cc1,CHEMBL1258887,0
+CS(=O)(=O)c1ccc(/C(=C\C2CCCC2)C(=O)Nc2nccs2)cc1Br,CHEMBL1257622,0
+CS(=O)(=O)c1ccc(/C(=C\C2CCCC2)C(=O)Nc2nccs2)cc1Cl,CHEMBL1257621,0
+CS(=O)(=O)c1ccc(/C(=C\C2CCCCC2)C(=O)Nc2ncc(Br)s2)cc1C(F)(F)F,CHEMBL1258092,0
+CS(=O)(=O)c1ccc(/C(=C\C2CCCCC2)C(=O)Nc2nccs2)cc1C(F)(F)F,CHEMBL1257976,0
+CS(=O)(=O)c1ccc(/C(=C\C2CCCCC2)C(=O)Nc2nccs2)cc1[N+](=O)[O-],CHEMBL1258093,0
+CS(=O)(=O)c1ccc(/C(=C\C2CCCCCC2)C(=O)Nc2ncc(Br)s2)cc1,CHEMBL1258321,0
+CS(=O)(=O)c1ccc(/C(=C\C2CCCCCC2)C(=O)Nc2nccs2)cc1,CHEMBL1257152,0
+CS(=O)(=O)c1ccc(/C(=C\C2CCCCCCC2)C(=O)Nc2nccs2)cc1,CHEMBL1257153,0
+CS(=O)(=O)c1ccc(/C(=C\CC2CCCC2)C(=O)Nc2nccs2)cc1,CHEMBL1257269,0
+CS(=O)(=O)c1ccc(/C(=C\CC2CCCC2)C(=O)Nc2nccs2)cc1C(F)(F)F,CHEMBL1258768,0
+CS(=O)(=O)c1ccc(C(=O)c2cc3cccnc3[nH]2)cc1,CHEMBL3764854,0
+CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2ccc3ccccc3n2)cc1,CHEMBL2164753,0
+CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2ccc3ccccc3n2)cc1Cl,CHEMBL2164754,0
+CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2ccccn2)cc1,CHEMBL2164749,0
+CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2ccccn2)cc1Cl,CHEMBL2164750,0
+CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2ccncn2)cc1,CHEMBL2164755,0
+CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2cnccn2)cc1,CHEMBL2164751,0
+CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nc(CCO)cs2)cc1,CHEMBL2164762,0
+CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nc(CO)cs2)cc1,CHEMBL2164763,0
+CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2ncc(Br)s2)cc1,CHEMBL2164437,0
+CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2ncc(C(N)=O)s2)cc1,CHEMBL2164438,0
+CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2ncc(Cl)s2)cc1,CHEMBL2164764,0
+CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2ncc([N+](=O)[O-])s2)cc1,CHEMBL2164440,0
+CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2ncccn2)cc1Cl,CHEMBL2164756,0
+CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nccs2)cc1,CHEMBL359618,0
+CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nccs2)cc1Br,CHEMBL2164442,0
+CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nccs2)cc1C#N,CHEMBL2164446,0
+CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nccs2)cc1C(F)(F)F,CHEMBL2164444,0
+CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nccs2)cc1Cl,CHEMBL2164441,0
+CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nccs2)cc1F,CHEMBL2164443,0
+CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nccs2)cc1N,CHEMBL2164447,0
+CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nccs2)cc1[N+](=O)[O-],CHEMBL2164445,0
+CS(=O)(=O)c1ccc(C(CC2CCCC2)c2nc3ncccc3[nH]2)cc1Cl,CHEMBL3765635,0
+CS(=O)(=O)c1ccc(C(CC2CCOC2)C(=O)Nc2cnccn2)cc1Cl,CHEMBL2337920,0
+CS(=O)(=O)c1ccc(C(CC2CCOCC2)C(=O)Nc2cnccn2)cc1Cl,CHEMBL2337919,0
+CS(=O)(=O)c1ccc([C@@H](CC2CCC(=O)C2)C(=O)Nc2cnccn2)cc1Cl,CHEMBL2164435,0
+CS(=O)(=O)c1ccc([C@@H](CC2CCC(O)C2)C(=O)Nc2cnccn2)cc1Cl,CHEMBL2164758,0
+CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc(/C(N)=N\O)cn2)cc1Cl,CHEMBL2337925,0
+CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc(C#CC3(O)CCOCC3)cn2)cc1Cl,CHEMBL2337932,0
+CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc(C#CCO)cn2)cc1Cl,CHEMBL2337928,0
+CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc(C(=O)NO)cn2)cc1Cl,CHEMBL2338349,0
+CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc(CCC3(O)CCOCC3)cn2)cc1Cl,CHEMBL2338346,0
+CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc(OC[C@@H](O)CO)cn2)cc1Cl,CHEMBL2337924,0
+CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc(OC[C@H](O)CO)cn2)cc1Cl,CHEMBL2337923,0
+CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc([C@@H](O)CO)cn2)cc1Cl,CHEMBL2338350,0
+CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc([C@H](O)CO)cn2)cc1Cl,CHEMBL2338347,0
+CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnccn2)cc1Cl,CHEMBL2164761,0
+CS(=O)(=O)c1ccc([C@@H](CC2CCCC2=O)C(=O)Nc2cnccn2)cc1Cl,CHEMBL2164759,0
+CS(=O)(=O)c1ccc([C@@H](CC2CCCC2O)C(=O)Nc2cnccn2)cc1Cl,CHEMBL2164757,0
+CS(=O)(=O)c1ccc([C@@H](C[C@@H]2CCC(=O)C2)C(=O)Nc2cnccn2)cc1Cl,CHEMBL2164436,0
+CS(=O)(=O)c1ccc([C@H](CC2CCOCC2)C(=O)Nc2nccs2)cc1,CHEMBL479753,0
+CSc1ccc(OCc2ccccc2)c(NC(=O)c2ccc(C(=O)O)cn2)c1,CHEMBL372883,0
+CSc1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1,CHEMBL2337921,0
+C[C@@H](Cc1ccccc1)Oc1cc(OC2CCOCC2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1,CHEMBL1778360,0
+C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,CHEMBL601719,0
+C[C@H](O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1,CHEMBL4594444,0
+C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1,CHEMBL3113979,0
+C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(C#N)cn1c23,CHEMBL1940990,0
+C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23,CHEMBL1940987,0
+C[C@H]1COc2c(NCCCn3cccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23,CHEMBL1940980,0
+C[S+]([O-])c1ccc(C(CC2CCCC2)c2[nH]c3ncccc3c2C=O)cc1Cl,CHEMBL3765196,0
+C[S+]([O-])c1ccc(C(CC2CCCC2)c2[nH]c3ncccc3c2CO)cc1Cl,CHEMBL3764855,0
+C[S+]([O-])c1ccc(C(NC2CCC2)c2cc3cccnc3[nH]2)cc1Cl,CHEMBL3764631,0
+C[S+]([O-])c1ccc(C(NC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl,CHEMBL3765430,0
+C[S+]([O-])c1ccc(C(O)(CC2CCCC2)c2cc3cc(Br)cnc3[nH]2)cc1Cl,CHEMBL3764962,0
+C[S+]([O-])c1ccc(Cc2cc3cccnc3[nH]2)cc1Cl,CHEMBL3765579,0
+C[S+]([O-])c1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1,CHEMBL2337922,0
+Cc1[nH]nc(C2CC2)c1-c1ccc2c(-c3ccc(N4CCN(C)CC4)nc3)n[nH]c2c1,CHEMBL4125807,0
+Cc1[nH]nc(C2CC2)c1-c1ccc2c(NC(=O)C3CC3)noc2c1,CHEMBL4088455,0
+Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1cc2ccccc2s1,CHEMBL3746293,0
+Cc1cc(=O)c2c(O)cc(O)c([C@H]3CCN(C)C[C@H]3O)c2o1,CHEMBL1077604,0
+Cc1cc(C(=O)Nc2ccc(C(=O)O)cn2)c(C)o1,CHEMBL1822119,0
+Cc1cc(C(=O)Nc2nc3c(o2)CCCC3)c(C)o1,CHEMBL1822117,0
+Cc1cc(C(=O)Nc2nc3c(s2)C2CCC3C2)c(C)o1,CHEMBL1821907,0
+Cc1cc(C(=O)Nc2nc3c(s2)CCC3)c(C)o1,CHEMBL1821906,0
+Cc1cc(C(=O)Nc2nc3c(s2)CCC3)c(C)s1,CHEMBL1821909,0
+Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)c(C)o1,CHEMBL1821904,0
+Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)c(C)s1,CHEMBL1821908,0
+Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)cs1,CHEMBL1466948,0
+Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)no1,CHEMBL1610636,0
+Cc1cc(C(=O)Nc2nc3c(s2)CCCCC3)c(C)o1,CHEMBL1822116,0
+Cc1cc(C)nc(Sc2cc(C(=O)Nc3cccc(C#N)c3)c(N)cc2F)n1,CHEMBL595970,0
+Cc1cc(C)nc(Sc2cc(C(=O)Nc3cccc(N)c3)c(N)cc2F)n1,CHEMBL593151,0
+Cc1cc2c(Oc3cnc(C(=O)N(C)C)cn3)cc(C(=O)Nc3ncccn3)cc2o1,CHEMBL3218501,0
+Cc1cc2c(Oc3cnc(C(=O)N4CC(C)(O)C4)cn3)cc(C(=O)Nc3cnccn3)cc2o1,CHEMBL3218493,0
+Cc1ccc(C(=O)N[C@@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)o1,CHEMBL4853853,0
+Cc1ccc2c(C3=C(c4nn(C)c5ncccc45)C(=O)NC3=O)cn(CCCn3ccnc3)c2c1,CHEMBL4476190,0
+Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1,CHEMBL2180727,0
+Cc1cccnc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc(CN3CCNCC3)cs2)c1,CHEMBL3235154,0
+Cc1cnc(NC(=O)/C(=C/C2CCCC2)c2ccc(S(C)(=O)=O)cc2)s1,CHEMBL1257391,0
+Cc1cnc(NC(=O)c2cc(Oc3ncc(C(=O)N(C)C)cn3)c3cc(C)oc3c2)cn1,CHEMBL3218484,0
+Cc1csc(NC(=O)C(Sc2ncnc3c2cnn3-c2ccccc2Cl)c2ccccc2)n1,CHEMBL2206783,0
+Cc1csc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)n1,CHEMBL2206775,0
+Cc1csc(NC(=O)c2cc(Oc3ccccc3S(C)(=O)=O)ccc2OC(C)C)n1,CHEMBL514955,0
+Cc1csc(NC(=O)c2cc(Oc3ccccc3S(C)(=O)=O)ccc2Oc2ccccc2)n1,CHEMBL474204,0
+Cc1csc(NC(=O)c2cc(Sc3nncn3C)ccc2[N+](=O)[O-])n1,CHEMBL491496,0
+Cc1csc(NC(=O)c2ccc(Cl)cc2N)n1,CHEMBL474750,0
+Cc1csc(Sc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c(N)cc2F)n1,CHEMBL595524,0
+Cc1csc(Sc2cc(C(=O)Nc3cccc(N)c3)c(N)cc2F)n1,CHEMBL596404,0
+Cc1nc(NC(=O)C(CC2CCOCC2)c2ccc(S(C)(=O)=O)cc2)sc1C(C)C,CHEMBL1164848,0
+Cc1nnnn1-c1ccc(/C(=C\C2CCCC2)C(=O)Nc2nccs2)cc1Cl,CHEMBL1257865,0
+Cc1nnnn1-c1ccc(/C(=C\C2CCCC2)C(=O)Nc2nccs2)cc1F,CHEMBL1257743,0
+Cc1nnnn1-c1ccc(/C(=C\C2CCCCC2)C(=O)Nc2nccs2)cc1Cl,CHEMBL1258205,0
+Cc1nnnn1-c1ccc(/C(=C\C2CCCCCC2)C(=O)Nc2ncc(Br)s2)cc1Cl,CHEMBL1258435,0
+Cc1noc(C)c1C(=O)Nc1nc2c(s1)CCCC2,CHEMBL1822123,0
+Cc1oc(-c2cccc(C#N)c2)cc1C(=O)Nc1nc2c(s1)CCC2,CHEMBL1821936,0
+Cc1oc(-c2cccc(O)c2)cc1C(=O)Nc1nc2c(s1)CCC2,CHEMBL1822129,0
+Cc1oc(-c2ccccc2)cc1C(=O)Nc1nc2c(s1)CCCC2,CHEMBL1821921,0
+Cc1oc(-c2ccccc2C#N)cc1C(=O)Nc1nc2c(s1)CCC2,CHEMBL1821935,0
+Cc1oc(-c2ccccc2C(=O)N(C)C)cc1C(=O)Nc1nc2c(s1)CCC2,CHEMBL1822114,0
+Cc1oc(-c2ccccc2C(=O)O)cc1C(=O)Nc1nc2c(s1)CCC2,CHEMBL1821934,0
+Cc1oc(-c2ccccc2C(N)=O)cc1C(=O)Nc1nc2c(s1)CCC2,CHEMBL1822112,0
+Cc1oc(-c2ccccc2O)cc1C(=O)Nc1nc2c(s1)CCC2,CHEMBL1822127,0
+Cc1oc(-c2ccccc2S(C)(=O)=O)cc1C(=O)Nc1nc2c(s1)CCC2,CHEMBL1821941,0
+Cc1oc(-c2ccccc2[N+](=O)[O-])cc1C(=O)Nc1nc2c(s1)CCC2,CHEMBL1821937,0
+Cc1oc(-c2ccccn2)cc1C(=O)Nc1nc2c(s1)CCC2,CHEMBL1822125,0
+Cc1oc(-c2cccnc2)cc1C(=O)Nc1nc2c(s1)CCC2,CHEMBL1822126,0
+Cc1oc(CCC(=O)N(C)C)cc1C(=O)Nc1nc2c(s1)CCC2,CHEMBL1821916,0
+Cc1oc(CO)cc1C(=O)Nc1nc2c(s1)CCC2,CHEMBL1821910,0
+Cc1sc(-c2ccccc2C(=O)NCCC(N)=O)cc1C(=O)Nc1nc2c(s1)CCC2,CHEMBL4292461,0
+Cc1sc(-c2ccccc2C(=O)NCCN(C)C)cc1C(=O)Nc1nc2c(s1)CCC2,CHEMBL4282246,0
+Cc1sc(-c2ccccc2C(=O)NCCO)cc1C(=O)Nc1nc2c(s1)CCC2,CHEMBL4293502,0
+Cc1sc(-c2ccccc2C(=O)NCCc2nnn[nH]2)cc1C(=O)Nc1nc2c(s1)CCC2,CHEMBL4290113,0
+Cc1sc(-c2ccccc2C(N)=O)cc1C(=O)Nc1nc2c(s1)CCC2,CHEMBL1821943,0
+Cc1sc(-c2ccccc2S(C)(=O)=O)cc1C(=O)Nc1nc2c(s1)CCC2,CHEMBL1821938,0
+Cc1sc(C2CCCN2C(=O)CCN)cc1C(=O)Nc1nc2c(s1)CCC2,CHEMBL4288616,0
+Cc1sc(C2CCCN2C(=O)CN(C)C)cc1C(=O)Nc1ncc(Cl)s1,CHEMBL4276976,0
+Cc1sc(C2CCCN2C(=O)CN(C)C)cc1C(=O)Nc1nccs1,CHEMBL4284922,0
+Cc1sc(C2CCCN2C(=O)CN(C)CC(=O)O)cc1C(=O)Nc1ncc(Cl)s1,CHEMBL4278823,0
+Cc1sc(C2CCCN2C(=O)CN(C)CC(=O)O)cc1C(=O)Nc1ncc(F)s1,CHEMBL4292891,0
+Cc1sc(C2CCCN2C(=O)CN(C)CCCC(=O)O)cc1C(=O)Nc1ncc(F)s1,CHEMBL4277772,0
+Cc1sc(C2CCCN2C(=O)CN(C)CCCCC(=O)O)cc1C(=O)Nc1ncc(F)s1,CHEMBL4285703,0
+Cc1sc(C2CCCN2C(=O)CN)cc1C(=O)Nc1nccs1,CHEMBL4280404,0
+Cc1sc(C2CCCN2C(=O)CNCC(=O)O)cc1C(=O)Nc1ncc(Cl)s1,CHEMBL4289499,0
+Cc1sc(C2CCCN2C(=O)CNS(C)(=O)=O)cc1C(=O)Nc1ncc(Cl)s1,CHEMBL4278040,0
+Cc1sc(N2CCCC2=O)cc1C(=O)Nc1nc2c(s1)CCC2,CHEMBL4278371,0
+Cc1sc(N2CCCCC2=O)cc1C(=O)Nc1nc2c(s1)CCC2,CHEMBL4280706,0
+Cc1sc([C@@H]2CCCN2C(=O)CN(C)C)cc1C(=O)Nc1ncc(Cl)s1,CHEMBL4281494,0
+Cc1sc([C@@H]2CCCN2C(=O)[C@H](C)N(C)CC(=O)O)cc1C(=O)Nc1ncc(F)s1,CHEMBL4289091,0
+Cc1sc([C@H]2CCCN2C(=O)CN(C)C)cc1C(=O)Nc1ncc(Cl)s1,CHEMBL4292120,0
+Clc1cccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)c1,CHEMBL3764533,0
+Cn1cc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)c(C(F)(F)F)n1,CHEMBL3319538,0
+Cn1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)n1,CHEMBL2206779,0
+Cn1ccnc1Sc1cc(C(=O)Nc2cccc(CN)c2)c(N)cc1F,CHEMBL596180,0
+Cn1ccnc1Sc1cc(C(=O)Nc2cccc(N)c2)c(N)cc1F,CHEMBL394709,0
+Cn1ccnc1Sc1cc(NC(=O)c2cccc(N)c2)c(N)cc1F,CHEMBL611354,0
+Cn1cnnc1Sc1ccc(N)c(C(=O)Nc2ccccc2)c1,CHEMBL453735,0
+Cn1cnnc1Sc1ccc(N)c(C(=O)Nc2cccnc2)c1,CHEMBL489712,0
+Cn1cnnc1Sc1ccc(N)c(C(=O)Nc2ccncc2)c1,CHEMBL489325,0
+Cn1nc(C2=C(c3cn(CCCn4ccnc4)c4cc(Br)ccc34)C(=O)NC2=O)c2cccnc21,CHEMBL4556914,0
+Cn1nc(C2=C(c3cn(CCCn4ccnc4)c4cc(Cl)ccc34)C(=O)NC2=O)c2cccnc21,CHEMBL4514241,0
+Cn1nc(C2=C(c3cn(CCCn4ccnc4)c4cc(F)ccc34)C(=O)NC2=O)c2cccnc21,CHEMBL4465287,0
+Cn1nc(C2=C(c3cn(CCCn4ccnc4)c4ccccc34)C(=O)NC2=O)c2cccnc21,CHEMBL4559482,0
+Fc1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2C2CCCN2)cc1,CHEMBL557944,0
+N#Cc1cccc(NC(=O)CN2CCN(c3ccccc3F)CC2)c1,CHEMBL595722,0
+N#Cc1cccc(NC(=O)c2cc(Sc3nccs3)c(F)cc2N)c1,CHEMBL593212,0
+N#Cc1cccc(NC(=O)c2cc(Sc3nncs3)c(F)cc2N)c1,CHEMBL595297,0
+Nc1cc(F)c(Sc2ccccn2)cc1C(=O)Nc1cccc(F)c1,CHEMBL607545,0
+Nc1cc(F)c(Sc2nc3ccccc3o2)cc1C(=O)Nc1cccc(F)c1,CHEMBL595954,0
+Nc1cc(F)c(Sc2nccs2)cc1C(=O)Nc1cccc(C(F)(F)F)c1,CHEMBL603214,0
+Nc1cc(F)c(Sc2nccs2)cc1C(=O)Nc1cccc(F)c1,CHEMBL593183,0
+Nc1cc(F)c(Sc2nncs2)cc1C(=O)Nc1cccc(C(F)(F)F)c1,CHEMBL595498,0
+Nc1cc(F)c(Sc2nncs2)cc1C(=O)Nc1cccc(F)c1,CHEMBL595525,0
+Nc1ccc2sc(NC(=O)c3ccccc3)nc2c1,CHEMBL1821903,0
+Nc1cccc(NC(=O)CN2CCN(c3ccccc3F)CC2)c1,CHEMBL596449,0
+Nc1cccc(NC(=O)c2cc(Sc3ccccn3)c(F)cc2N)c1,CHEMBL592914,0
+Nc1cccc(NC(=O)c2cc(Sc3nccs3)c(F)cc2N)c1,CHEMBL595296,0
+Nc1cccc(NC(=O)c2cc(Sc3nncs3)c(F)cc2N)c1,CHEMBL611059,0
+Nc1ccccc1C(=O)Nc1nccs1,CHEMBL474749,0
+Nc1ncc(-c2ccc(NS(=O)(=O)C3CC3)cc2F)cc1-c1ccc2c(c1)CCNC2=O,CHEMBL4855730,0
+Nc1ncc(-c2ccc(NS(=O)(=O)C3CC3)cc2OC2CCCCC2)cc1-c1ccc2c(c1)CCNC2=O,CHEMBL4868141,0
+Nc1ncc(-c2cccc([N+](=O)[O-])c2F)cc1-c1ccc2c(c1)CCNC2=O,CHEMBL4859660,0
+Nc1ncc(-c2cccc3ncsc23)cc1-c1ccc2c(c1)CCNC2=O,CHEMBL4855542,0
+Nc1ncc(-c2cnc(C3CCNCC3)s2)cc1OC1CCCCC1,CHEMBL4785602,0
+Nc1ncc(-c2cnc(C3CCNCC3)s2)cc1OCc1ccncc1,CHEMBL4749141,0
+O=C(CCCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4F)c3n2)cn1)NO,CHEMBL5076728,0
+O=C(CN1CCN(c2ccccc2F)CC1)Nc1cccc(C(F)(F)F)c1,CHEMBL240926,0
+O=C(CN1CCN(c2ccccc2F)CC1)Nc1cccc(F)c1,CHEMBL611646,0
+O=C(CSc1ncnc2c1cnn2-c1ccccc1Cl)Nc1ccccc1,CHEMBL2206776,0
+O=C(Cc1ccc(/C=C2\SC(=O)NC2=O)cc1[N+](=O)[O-])Nc1ccccn1,CHEMBL4575077,0
+O=C(N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1cc2ccccc2o1,CHEMBL4850460,0
+O=C(N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc(CCl)cc1,CHEMBL4862711,0
+O=C(N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1cccc(Br)c1,CHEMBL4870421,0
+O=C(N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1,CHEMBL4877495,0
+O=C(N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccoc1,CHEMBL4864539,0
+O=C(N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)OCc1ccccc1,CHEMBL4853509,0
+O=C(N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1cc2ccccc2o1,CHEMBL4875512,0
+O=C(N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1,CHEMBL4847019,0
+O=C(N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccoc1,CHEMBL4869327,0
+O=C(N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O)c1ccc(CCl)cc1,CHEMBL4864304,0
+O=C(N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O)c1cccc(Br)c1,CHEMBL4869834,0
+O=C(N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O)c1ccccc1,CHEMBL4864944,0
+O=C(N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O)c1ccoc1,CHEMBL4866630,0
+O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1cc([N+](=O)[O-])ccc1F,CHEMBL4750196,0
+O=C(Nc1ccc(P(=O)(O)O)cn1)[C@H](CC1CCCC1)n1cnc(C(F)(F)F)c1,CHEMBL2165625,0
+O=C(Nc1cnccn1)/C(=C/c1cccs1)c1ccccc1,CHEMBL480180,0
+O=C(Nc1nc(C2CCCCC2)cs1)c1ccccc1,CHEMBL1821902,0
+O=C(Nc1nc2c(s1)CCCC2)C1CCCO1,CHEMBL1821929,0
+O=C(Nc1nc2c(s1)CCCC2)C1CCOC1,CHEMBL1822122,0
+O=C(Nc1nc2c(s1)CCCC2)c1ccccn1,CHEMBL1822120,0
+O=C(Nc1nc2c(s1)CCCC2)c1cccnc1,CHEMBL1496831,0
+O=C(Nc1nc2c(s1)CCCC2)c1ccncc1,CHEMBL1822121,0
+O=C(Nc1nc2cccnc2s1)c1ccccc1,CHEMBL574351,0
+O=C(Nc1ncc(CN2CCCC2C(=O)O)s1)C(Oc1ccc(F)cc1F)c1ccc(S(=O)(=O)C2CC2)cc1,CHEMBL5288503,0
+O=C(Nc1ncc(Cl)s1)C(CC1CCOCC1)n1ncc2ccc(S(=O)(=O)C3CC3)cc21,CHEMBL4072997,0
+O=C(Nc1ncc(F)s1)C(CC1CCOCC1)n1cc(S(=O)(=O)c2cccc(Cl)c2)cn1,CHEMBL4069128,0
+O=C(Nc1nccs1)/C(=C/C1CCCC1)c1ccc(Cl)c(Cl)c1,CHEMBL1257742,0
+O=C(Nc1nccs1)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O,CHEMBL2346906,0
+O=C(O)C1CCN(Cc2cnc(NC(=O)C(Oc3ccc(F)cc3F)c3ccc(S(=O)(=O)C4CC4)cc3)s2)CC1,CHEMBL5279712,0
+O=C(O)c1ccc(C(=O)Nc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)nc1,CHEMBL195295,0
+O=C(O)c1ccc(NC(=O)[C@H](CC2CCOCC2)n2cnc(S(=O)(=O)C3CCC3)c2)nc1,CHEMBL3091585,0
+O=C(O)c1ccc(NC(=O)c2ccccc2OCc2ccccc2)nc1,CHEMBL195299,0
+O=C(O)c1ccc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)nc1,CHEMBL193157,0
+O=C(O)c1cccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)n1,CHEMBL2165621,0
+O=C(O)c1ccnc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)c1,CHEMBL2165622,0
+O=C(O)c1cnc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)cn1,CHEMBL2165618,0
+O=C1N=C(NC(=O)C(CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)S/C1=C\c1ccccc1,CHEMBL1165479,0
+O=S(=O)(NC(c1ccccc1)c1cc2ccccc2o1)c1ccc2c(c1)OCCCO2,CHEMBL3746823,0
+O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)c1ccc2c(c1)OCCCO2,CHEMBL3746456,0
+O=c1n(Cc2cncn2-c2cccc(Cl)c2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F,CHEMBL5465173,0
+Oc1ccc(C(CC2CCCC2)C2CC3CCCN=C3N2)cc1,CHEMBL3763940,0
+Oc1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl,CHEMBL3763618,0
+[2H]C([2H])([2H])C1(C([2H])([2H])[2H])Cn2nc(-c3ccc(F)cn3)c(-c3ccnc4[nH]ncc34)c2CO1,CHEMBL5081774,0
+c1cc(-c2c[nH]c3cnccc23)ccn1,CHEMBL4084955,0

topu-lbvs-full/hxk4/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "hxk4",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:49.027967",
+  "n_actives_total": 1031,
+  "n_inactives_raw": 10310,
+  "n_inactives_working": 10310,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 876,
+  "train_inactives": 8760,
+  "train_total": 9636,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8496605237633366,
+  "val_actives": 155,
+  "val_inactives": 1550,
+  "val_total": 1705,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15033947623666344,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 10,
+  "test_inactives": 400,
+  "test_total": 410,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL3820_final_ecfp4.npz",
+  "topu_npz": "CHEMBL3820_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/igf1r/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "igf1r",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:42.855628",
+  "n_actives_total": 2361,
+  "n_inactives_raw": 23610,
+  "n_inactives_working": 23610,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 2006,
+  "train_inactives": 20060,
+  "train_total": 22066,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8496399830580262,
+  "val_actives": 355,
+  "val_inactives": 3550,
+  "val_total": 3905,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15036001694197373,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 66,
+  "test_inactives": 2640,
+  "test_total": 2706,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1957_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1957_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/igf1r/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "igf1r",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:46.841239",
+  "n_actives_total": 2361,
+  "n_inactives_raw": 23610,
+  "n_inactives_working": 23610,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 2006,
+  "train_inactives": 20060,
+  "train_total": 22066,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8496399830580262,
+  "val_actives": 355,
+  "val_inactives": 3550,
+  "val_total": 3905,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15036001694197373,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 66,
+  "test_inactives": 2640,
+  "test_total": 2706,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1957_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1957_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/igf1r/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "igf1r",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:49.047173",
+  "n_actives_total": 2361,
+  "n_inactives_raw": 23610,
+  "n_inactives_working": 23610,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 2006,
+  "train_inactives": 20060,
+  "train_total": 22066,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8496399830580262,
+  "val_actives": 355,
+  "val_inactives": 3550,
+  "val_total": 3905,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15036001694197373,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 66,
+  "test_inactives": 2640,
+  "test_total": 2706,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1957_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1957_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/inha/CHEMBL1849_topUnbiased.csv

@@ -0,0 +1,575 @@
+smiles,ID,is_active
+CCCCCCc1ccc(Oc2ccncc2)c(O)c1,CHEMBL259138,1
+COc1ccc(C(=O)CN2C(=O)/C(=C\c3ccc(C)cc3)SC2=S)cc1,CHEMBL4586001,1
+COc1ccc(Cl)cc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1,CHEMBL550334,1
+Cc1cc(Nc2ccc(-n3cccn3)cc2)c2cc(Br)ccc2n1,CHEMBL5430244,1
+Cc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1,CHEMBL3393974,1
+Cc1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1,CHEMBL240531,1
+Cc1csc(C(C)(O)c2nnc(Nc3ccn(Cc4c(F)cccc4F)n3)s2)n1,CHEMBL3088173,1
+Cc1nc2ccccc2c(=O)n1CC(=O)Nc1ccccc1,CHEMBL3331277,1
+O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)NCc1ccccn1,CHEMBL3343858,1
+O=C(Cn1cnc2ccc(Cl)cc2c1=O)Nc1cc(C(F)(F)F)ccc1Cl,CHEMBL3331274,1
+O=C(Nc1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1)C1CC(=O)N(C2CCCCC2)C1,CHEMBL216689,1
+O=C(Nc1cccc(Br)c1)C1CC(=O)N(C2CCCCC2)C1,CHEMBL385214,1
+O=C(c1ccc(F)cc1)N1CCN(c2cccc(Cl)c2)CC1,CHEMBL239674,1
+O=C(c1ccc2[nH]ccc2c1)N1CCN(C2c3ccccc3-c3ccccc32)CC1,CHEMBL216579,1
+Brc1ccc(Nc2nc(N/N=C/c3ccccc3)ns2)cc1,CHEMBL4784563,0
+Brc1cccc(-n2cc(COc3ccc4c(c3)CCC4)nn2)c1,CHEMBL4759852,0
+Brc1ccccc1-n1cc(COc2ccc3c(c2)CCC3)nn1,CHEMBL4764281,0
+C(=N/Nc1nsc(Nc2ccccc2)n1)\c1ccccc1,CHEMBL4784868,0
+C/C(=N\NC(=O)c1ccc(-n2cccc2)cc1)C(=O)Nc1ccc(Br)cc1,CHEMBL3913353,0
+C/C(=N\NC(=O)c1ccc(-n2cccc2)cc1)C(=O)Nc1ccc(F)cc1,CHEMBL3892826,0
+C/C(CCC(=O)Nc1ccc(Br)cc1)=N\NC(=O)c1ccc(-n2cccc2)cc1,CHEMBL3896209,0
+C/C(CCC(=O)Nc1ccc(Cl)cc1)=N\NC(=O)c1ccc(-n2cccc2)cc1,CHEMBL3914166,0
+C/C=C(\C)c1cc(O)c(C)c(O)c1C(=O)Oc1cc(/C(C)=C/C)c(C(=O)O)c(O)c1C,CHEMBL454589,0
+C/C=C(\C)c1cc(O)c(C)c(OC(=O)c2c(/C(C)=C/C)cc(O)c(C)c2O)c1,CHEMBL454588,0
+C=C1C(=O)OC[C@H]1C/C=C(\C)CC(=O)C=C(C)C,CHEMBL5284077,0
+C=CCOc1cccc(C2(O)NC(=O)c3cnccc32)c1,CHEMBL1254640,0
+C=CCn1c2c(n3ccnc3c1=O)Cc1c(-c3ccccc3)cccc1-2,CHEMBL3397505,0
+CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1,CHEMBL56337,0
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+CCCCNCc1cc(-c2ccccc2F)n2c1cnc1cc(F)ccc12,CHEMBL4128340,0
+CCCCNCc1cc(-c2ccccc2F)n2c1cnc1ccccc12,CHEMBL4129108,0
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+CCCc1cn(Cc2ccccc2O)nn1,CHEMBL4776720,0
+CCN(CC)Cc1cc(-c2ccccc2F)n2c1cnc1cc(Cl)ccc12,CHEMBL4126906,0
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+CCOC(=O)c1ccc2nc(C)cc(Nc3ccc(C(=O)N4CCCC4)cc3)c2c1,CHEMBL5418788,0
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+CCOC(=O)c1ccc2nc(C)cc(Nc3ccc(CN4CCCCC4)cc3)c2c1,CHEMBL5423344,0
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+CCOC(=O)c1ccc2nc(C)cc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)c2c1,CHEMBL5432926,0
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+CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCC(=O)OC)N(C(=O)c3coc4ccccc34)C2)n(CCO)n1,CHEMBL3125268,0
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+CCc1nnc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)s1,CHEMBL384808,0
+CN(C)CCCn1c2c(n3ccnc3c1=O)Cc1c(-c3ccccn3)cccc1-2,CHEMBL3397511,0
+CN(C)CCCn1c2c(n3ccnc3c1=O)Cc1c(-c3cccnc3)cccc1-2,CHEMBL3397508,0
+CN(C)c1ccc(/C=C2/SC(=S)N(CC(=O)c3ccccc3)C2=O)cc1,CHEMBL4564531,0
+CN(CCc1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1,CHEMBL3986292,0
+CN(Cc1c2ccccc2cc2ccccc12)C(=O)C1CC(=O)N(C23CC4CC(CC(C4)C2)C3)C1,CHEMBL384317,0
+CN(Cc1c2ccccc2cc2ccccc12)C(=O)C1CC(=O)N(C2CCCC2)C1,CHEMBL385262,0
+CN(Cc1c2ccccc2cc2ccccc12)C(=O)C1CC(=O)N(c2cccc3c2CCCC3)C1,CHEMBL383865,0
+CN(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1,CHEMBL3912177,0
+CN(Cc1ccco1)C(=O)c1ccc(-c2ccccc2)cc1,CHEMBL3909467,0
+CN1CCN(C(=O)C2CC(=O)N(C3CCCCC3)C2)CC1,CHEMBL217199,0
+CNC(=O)NNC(=O)c1ccncc1,CHEMBL4166154,0
+CNCc1ccc(NS(=O)(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1,CHEMBL4471523,0
+COC(=O)CNC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(CC(C)C)nn2C)CN1C(=O)c1coc2ccccc12,CHEMBL3125264,0
+COC(=O)c1ccc(N2C(=O)/C(=C/c3ccc4c(c3)c3ccccc3n4C)SC2=S)cc1,CHEMBL4583531,0
+COC(=O)c1ccc(NS(=O)(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1,CHEMBL4551433,0
+COC(=O)c1ccccc1NC(=O)C1CC(=O)N(C2CCCCC2)C1,CHEMBL217864,0
+COCCN(C1CCN(Cc2c(-c3ccccc3)[nH]c3c(C)cccc23)C1)S(C)(=O)=O,CHEMBL3335464,0
+COCCn1c2c(n3ccnc3c1=O)Cc1c(-c3ccccc3)cccc1-2,CHEMBL3397507,0
+COCc1nnc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)s1,CHEMBL407242,0
+COc1cc(CN2C(=O)CC(C3c4ccccc4-c4ccccc43)C2=O)cc(OC)c1,CHEMBL3085842,0
+COc1cc(Cn2cc(C(=O)Cc3ccc(Cl)cc3Cl)nn2)cc(OC)c1,CHEMBL1835236,0
+COc1cc(Cn2cc(C(=O)Cc3ccccc3)nn2)cc(OC)c1,CHEMBL1835156,0
+COc1cc(N2C(=O)CC(C3c4ccccc4-c4ccccc43)C2=O)cc(OC)c1OC,CHEMBL3085852,0
+COc1cc2c(cc1OC)CN(C(=O)c1ccc3[nH]ccc3c1)CC2,CHEMBL3923849,0
+COc1ccc(-c2cnn(-c3nccc(C(F)(F)F)n3)c2)cc1,CHEMBL3897583,0
+COc1ccc(-c2csc(N/N=C/c3ccc4c(c3)c3ccccc3n4C)n2)cc1OC,CHEMBL3780788,0
+COc1ccc(C(=O)/C=C/c2cnc3ccccc3n2)cc1,CHEMBL4076242,0
+COc1ccc(C(=O)CN2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)cc1,CHEMBL4588928,0
+COc1ccc(C(=O)CN2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)cc1,CHEMBL4568422,0
+COc1ccc(C(=O)CN2C(=O)/C(=C\c3ccccc3Cl)SC2=S)cc1,CHEMBL4553751,0
+COc1ccc(C(=O)CN2C(=O)/C(=C\c3ccccc3OC)SC2=S)cc1,CHEMBL4517154,0
+COc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1,CHEMBL3393973,0
+COc1ccc(C(=O)NNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc(-c3ccc(F)cc3)s2)cc1,CHEMBL4281366,0
+COc1ccc(C(=O)NNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc(-c3ccc(OC)cc3)o2)cc1,CHEMBL4284777,0
+COc1ccc(C(=O)NNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc(Br)o2)cc1,CHEMBL4285521,0
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+COc1ccc(C(=O)NNC(=O)c2ccc(-c3ccccc3SC)s2)cc1,CHEMBL4283628,0
+COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1[N+](=O)[O-],CHEMBL558073,0
+COc1ccc(CCNC(=O)Cc2ccccc2F)cc1,CHEMBL3893341,0
+COc1ccc(CCNCc2cc(-c3ccccc3F)n3c2cnc2ccccc23)cc1OC,CHEMBL4128209,0
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+COc1ccc(NC(=O)Cn2cc(COc3ccc4c(c3)CCC4)nn2)cc1,CHEMBL4778718,0
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+COc1ccc(NS(=O)(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1,CHEMBL4453887,0
+COc1ccc(Nc2nc(N/N=C/c3ccc(C)cc3)ns2)cc1,CHEMBL4798354,0
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+COc1ccc([N+](=O)[O-])c(-c2cnn(-c3nccc(C(F)(F)F)n3)c2)c1,CHEMBL3945500,0
+COc1cccc(-c2cccc3c2Cc2c-3[nH]c(=O)c3nccn23)c1,CHEMBL3397502,0
+COc1cccc(-c2cccc3c2Cc2c-3n(CCCN(C)C)c(=O)c3nccn23)c1,CHEMBL3397513,0
+COc1cccc(-n2cc(COc3ccc4c(c3)CCC4)nn2)c1,CHEMBL4757960,0
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+COc1cccc(Cn2cc(C(=O)Cc3ccccc3)nn2)c1,CHEMBL1835155,0
+COc1cccc(Cn2cc(CCc3ccccc3)nn2)c1,CHEMBL1835246,0
+COc1cccc(N2C(=O)/C(=C/c3ccc4c(c3)c3ccccc3n4C)SC2=S)c1,CHEMBL4455652,0
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+COc1ccccc1-n1cc(COc2ccc3c(c2)CCC3)nn1,CHEMBL4756946,0
+COc1ccccc1/C=C1/SC(=S)N(CC(=O)c2ccccc2)C1=O,CHEMBL4521503,0
+COc1ccccc1C(=O)NNC(=O)c1ccc(-c2ccc(SC)cc2)o1,CHEMBL4281284,0
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+CS(=O)(=O)Nc1cccc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)c1,CHEMBL386691,0
+CS(=O)(=O)c1ccc(-c2cnn(-c3nccc(C(F)(F)F)n3)c2)c([N+](=O)[O-])c1,CHEMBL3959330,0
+CSc1ccc(-c2ccc(C(=O)NNC(=O)c3ccc(C(C)(C)C)cc3)o2)cc1,CHEMBL4288894,0
+CSc1ccc(-c2ccc(C(=O)NNC(=O)c3ccc(F)cc3)o2)cc1,CHEMBL4281669,0
+CSc1ccc(-c2ccc(C(=O)NNC(=O)c3ccc(O)cc3)o2)cc1,CHEMBL4292300,0
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+CSc1ccc(-c2ccc(C(=O)NNC(=O)c3ccco3)o2)cc1,CHEMBL4291462,0
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+Cc1c(Cl)cccc1NC(=O)C1CC(=O)N(C2CCCCC2)C1,CHEMBL444361,0
+Cc1c(Cl)cccc1NC(=O)C1CC(=O)N(c2ccc(Br)cc2)C1,CHEMBL274325,0
+Cc1c(Cl)cccc1NC(=O)C1CC(=O)N(c2ccc(OC(C)C)cc2)C1,CHEMBL217375,0
+Cc1c(Cl)cccc1NC(=O)C1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1,CHEMBL217808,0
+Cc1c(Cl)cccc1NC(=O)C1CC(=O)N(c2ccccc2)C1,CHEMBL385297,0
+Cc1cc(=O)[nH]c2cc(N3C(=O)/C(=C/c4ccc5c(c4)c4ccccc4n5C)SC3=S)ccc12,CHEMBL4522468,0
+Cc1cc(=O)oc2cc(-c3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)nn3)ccc12,CHEMBL4206750,0
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+Cc1cc(C)cc(Cn2cc(C(=O)Cc3ccccc3)nn2)c1,CHEMBL1835157,0
+Cc1cc(C)cc(Cn2cc(CCc3ccccc3)nn2)c1,CHEMBL1835245,0
+Cc1cc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)ccc1Br,CHEMBL216748,0
+Cc1cc(Nc2ccc(N3CCCC3CO)cc2)c2cc(Br)ccc2n1,CHEMBL5434416,0
+Cc1cc(Nc2ccc(N3CCCCC3)cc2)c2cc(F)ccc2n1,CHEMBL5403821,0
+Cc1cc(Nc2ccc(N3CCCCC3)cc2)c2cc(N(C)C)ccc2n1,CHEMBL5408206,0
+Cc1cc(Nc2ccc(N3CCCCC3)cc2)c2cc([N+](=O)[O-])ccc2n1,CHEMBL5423166,0
+Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)N(C2CCCCC2)C1,CHEMBL217617,0
+Cc1cc([N+](=O)[O-])ccc1NC(=O)Cn1cc(COc2ccc3c(c2)CCC3)nn1,CHEMBL4746429,0
+Cc1ccc(-n2cc(COc3ccc4c(c3)CCC4)nn2)cc1,CHEMBL4758235,0
+Cc1ccc(/C=C2/SC(=S)N(CC(=O)c3ccccc3)C2=O)cc1,CHEMBL4570532,0
+Cc1ccc(/C=N/Nc2nsc(Nc3ccc(Br)cc3)n2)cc1,CHEMBL4795872,0
+Cc1ccc(/C=N/Nc2nsc(Nc3ccc(C(F)(F)F)cc3)n2)cc1,CHEMBL4776365,0
+Cc1ccc(/C=N/Nc2nsc(Nc3ccc(C)cc3)n2)cc1,CHEMBL4786676,0
+Cc1ccc(/C=N/Nc2nsc(Nc3ccc(Cl)cc3Cl)n2)cc1,CHEMBL4786366,0
+Cc1ccc(/C=N/Nc2nsc(Nc3ccc(F)cc3)n2)cc1,CHEMBL4784628,0
+Cc1ccc(/C=N/Nc2nsc(Nc3ccc(I)cc3)n2)cc1,CHEMBL4790540,0
+Cc1ccc(/C=N/Nc2nsc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1,CHEMBL4796988,0
+Cc1ccc(/C=N/Nc2nsc(Nc3ccccc3)n2)cc1,CHEMBL4780681,0
+Cc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccc(C)cc3)CC2)cc1,CHEMBL241171,0
+Cc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1,CHEMBL393216,0
+Cc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccc(F)cc3)CC2)cc1,CHEMBL240960,0
+Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1,CHEMBL239457,0
+Cc1ccc(C(=O)NNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc(-c3ccccc3)o2)cc1,CHEMBL4293753,0
+Cc1ccc(C(=O)NNC(=O)c2ccc(-c3ccccc3S(C)(=O)=O)o2)cc1,CHEMBL4289974,0
+Cc1ccc(C(c2ccccc2)N2CCN(C(=O)c3ccc4[nH]ccc4c3)CC2)cc1,CHEMBL241172,0
+Cc1ccc(Cn2cc(CSc3nnc(-c4cccnc4)o3)nn2)cc1,CHEMBL4649263,0
+Cc1ccc(Cn2cc(CSc3nnc(-c4cnccn4)o3)nn2)cc1,CHEMBL4648666,0
+Cc1ccc(N2CC(C(=O)Nc3cccc(Br)c3)CC2=O)cc1,CHEMBL216063,0
+Cc1ccc(N2CC(C(=O)Nc3cccc(Br)c3)CC2=O)cc1C,CHEMBL216299,0
+Cc1ccc(N2CC(C(=O)Nc3cccc(Cl)c3)CC2=O)cc1,CHEMBL217885,0
+Cc1ccc(N2CC(C(=O)Nc3cccc(Cl)c3C)CC2=O)cc1,CHEMBL215014,0
+Cc1ccc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1Cl,CHEMBL429275,0
+Cc1ccc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)cc1Br,CHEMBL217616,0
+Cc1ccc(NC(=O)Cn2cc(COc3ccc4c(c3)CCC4)nn2)c(C)c1,CHEMBL4761533,0
+Cc1ccc(Nc2nc(N/N=C/c3ccccc3)ns2)cc1,CHEMBL4796951,0
+Cc1ccc([N+](=O)[O-])cc1-n1cc(COc2ccc3c(c2)CCC3)nn1,CHEMBL4782754,0
+Cc1ccc([N+](=O)[O-])cc1NC(=O)Cn1cc(COc2ccc3c(c2)CCC3)nn1,CHEMBL4787438,0
+Cc1ccc2nc(C)cc(Nc3ccc(N4CCCCC4)cc3)c2c1,CHEMBL5430734,0
+Cc1cccc(-n2cc(COc3ccc4c(c3)CCC4)nn2)c1,CHEMBL4794962,0
+Cc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1,CHEMBL398032,0
+Cc1cccc(C)c1NC(=O)C1CC(=O)N(C2CCCCC2)C1,CHEMBL217274,0
+Cc1cccc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)c1,CHEMBL214484,0
+Cc1cccc(NC(=O)Cn2cnc3ccccc3c2=O)c1,CHEMBL3331298,0
+Cc1ccccc1NC(=O)Cn1cc(COc2ccc3c(c2)CCC3)nn1,CHEMBL4744129,0
+Cc1ccccc1S(=O)(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1,CHEMBL3393968,0
+Cc1cccnc1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,CHEMBL4781964,0
+Cc1cccnc1NC(=S)Nc1ccc(Br)cc1,CHEMBL4789850,0
+Cc1cccnc1NC(=S)Nc1ccc(Cl)cc1Cl,CHEMBL4796528,0
+Cc1cccnc1NC(=S)Nc1ccc(F)cc1,CHEMBL4781531,0
+Cc1cccnc1NC(=S)Nc1ccc(I)cc1,CHEMBL4799095,0
+Cc1cccnc1NC(=S)Nc1ccc2ccccc2c1,CHEMBL4782373,0
+Cc1cccnc1NC(=S)Nc1ccccc1,CHEMBL3120554,0
+Cc1cccnc1NC(=S)Nc1ccccc1C(F)(F)F,CHEMBL4788044,0
+Cc1csc(C(C)(O)c2nnc(NC(=O)c3ccn(Cc4c(F)cccc4F)n3)s2)n1,CHEMBL3087017,0
+Cc1csc(C(C)(O)c2nnc(Nc3cccc(Cc4c(F)cccc4F)n3)s2)n1,CHEMBL3088177,0
+Cc1csc(C(C)(O)c2nnc(Nc3nccc(Cc4c(F)cccc4F)n3)s2)n1,CHEMBL3088178,0
+Cc1nc2ccc(Cl)cc2c(=O)n1CC(=O)NCc1nc2ccc([N+](=O)[O-])cc2s1,CHEMBL3329240,0
+Cc1nc2ccc(Cl)cc2c(=O)n1CC(=O)NCc1ncc([N+](=O)[O-])s1,CHEMBL3331288,0
+Cc1nc2ccccc2c(=O)n1CC(=O)NCc1nc2ccccc2s1,CHEMBL3331291,0
+Cc1nc2ccccc2c(=O)n1CC(=O)NCc1ncc([N+](=O)[O-])s1,CHEMBL3331287,0
+Cc1nnc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)s1,CHEMBL214964,0
+Clc1ccc(-n2cc(COc3ccc4c(c3)CCC4)nn2)cc1,CHEMBL4792891,0
+Clc1ccc(CN2CCC(C3c4ccccc4-c4ccccc43)C2)cc1,CHEMBL5268288,0
+Clc1ccc(Nc2nc(N/N=C/c3ccccc3)ns2)c(Cl)c1,CHEMBL4796595,0
+Cn1c2c(n3ccnc3c1=O)Cc1c(-c3ccccc3)cccc1-2,CHEMBL3397506,0
+Cn1c2ccccc2c2cc(/C=C3\SC(=S)N(c4cc(C(=O)O)cc(C(=O)O)c4)C3=O)ccc21,CHEMBL4543654,0
+Cn1c2ccccc2c2cc(/C=C3\SC(=S)N(c4cccc(O)c4)C3=O)ccc21,CHEMBL4538390,0
+Cn1c2ccccc2c2cc(/C=C3\SC(=S)N(c4ccccc4)C3=O)ccc21,CHEMBL4450199,0
+Cn1c2ccccc2c2cc(/C=N/NC(N)=S)ccc21,CHEMBL4579096,0
+Cn1c2ccccc2c2cc(/C=N/Nc3nc(-c4ccc(O)cc4)cs3)ccc21,CHEMBL4476313,0
+Cn1c2ccccc2c2cc(/C=N/Nc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)ccc21,CHEMBL4476549,0
+Cn1c2ccccc2c2cc(/C=N/Nc3nc(-c4ccccc4)cs3)ccc21,CHEMBL4587774,0
+Cn1c2ccccc2c2cc(/C=N/Nc3nc(-c4ccccc4O)cs3)ccc21,CHEMBL4468030,0
+Cn1c2ccccc2c2cc(/C=N/Nc3nc(-c4cccs4)cs3)ccc21,CHEMBL4531403,0
+FC(F)(F)c1ccc(Cn2cc(CSc3nnc(-c4cccnc4)o3)nn2)cc1,CHEMBL4633544,0
+FC(F)(F)c1ccc(Cn2cc(CSc3nnc(-c4cnccn4)o3)nn2)cc1,CHEMBL4637432,0
+FC(F)(F)c1ccc(Nc2nc(N/N=C/c3ccccc3)ns2)cc1,CHEMBL4798693,0
+FC(F)(F)c1ccnc(-n2cc(-c3ccc(Cl)cc3)cn2)n1,CHEMBL3907561,0
+FC(F)(F)c1ccnc(-n2cc(-c3ccc4ccccc4n3)cn2)n1,CHEMBL3935019,0
+FC(F)(F)c1ccnc(-n2cc(-c3cccnc3)cn2)n1,CHEMBL3944749,0
+FC(F)(F)c1ccnc(-n2cc(-c3ccnc4ccccc34)cn2)n1,CHEMBL3934669,0
+FC(F)(F)c1ccnc(-n2cc(-c3ccncn3)cn2)n1,CHEMBL3983156,0
+FC(F)(F)c1ccnc(-n2cc(-c3cnc4ccccc4n3)cn2)n1,CHEMBL3956632,0
+FC(F)(F)c1ccnc(-n2cc(-c3cnccn3)cn2)n1,CHEMBL3899702,0
+FC(F)(F)c1ccnc(-n2cc(-c3nc4ccccc4[nH]3)cn2)n1,CHEMBL3980720,0
+Fc1ccc(Cn2cc(CSc3nnc(-c4cccnc4)o3)nn2)cc1,CHEMBL4637396,0
+Fc1ccc(Nc2nc(N/N=C/c3ccccc3)ns2)cc1,CHEMBL4787343,0
+Fc1ccc2c(c1)ncc1c(CNCc3ccccc3)cc(-c3ccccc3F)n12,CHEMBL4126965,0
+Fc1ccccc1-c1cc(CN2CCOCC2)c2cnc3cc(Cl)ccc3n12,CHEMBL4125926,0
+Fc1ccccc1-c1cc(CNCc2ccccc2)c2cnc3ccccc3n12,CHEMBL4127867,0
+Fc1ccccc1Cn1cc(CSc2nnc(-c3cccnc3)o2)nn1,CHEMBL4649441,0
+Fc1ccccc1Cn1cc(CSc2nnc(-c3cnccn3)o2)nn1,CHEMBL4634674,0
+N#Cc1c(NC(=O)C2CC(=O)N(C3CCCCC3)C2)sc2c1CCCC2,CHEMBL216132,0
+N#Cc1ccc(Cn2cc(CNC(=O)c3ccccc3)nn2)cc1,CHEMBL4634163,0
+N#Cc1ccc(Cn2cc(CNC(=O)c3cccnc3)nn2)cc1,CHEMBL4647884,0
+N#Cc1ccc(Cn2cc(CNC(=O)c3cnccn3)nn2)cc1,CHEMBL4647848,0
+N#Cc1ccc(Cn2cc(COC(=O)c3ccccc3)nn2)cc1,CHEMBL4640977,0
+N#Cc1ccc(Cn2cc(COC(=O)c3cnccn3)nn2)cc1,CHEMBL4633667,0
+NC(=O)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1Oc1ccccc1,CHEMBL400711,0
+NC(=O)c1cc([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)ccc1Oc1ccccc1,CHEMBL398895,0
+NCc1cccc(NS(=O)(=O)CCc2cccc3ccccc23)c1,CHEMBL4557555,0
+NCc1cccc(NS(=O)(=O)c2cc3ccccc3o2)c1,CHEMBL4541593,0
+Nc1ccc(C(=O)/C=C/c2cnc3ccccc3n2)cc1,CHEMBL4088417,0
+Nc1ccc(Oc2ccc(NC(=O)C3CC(=O)N(C4CCCCC4)C3)cc2)cc1,CHEMBL217070,0
+Nc1cccc(C(=O)/C=C/c2cnc3ccccc3n2)c1,CHEMBL4097633,0
+O=C(/C=C/c1ccccc1)N1CCN(C2c3ccccc3-c3ccccc32)CC1,CHEMBL3393969,0
+O=C(/C=C/c1cnc2ccccc2n1)c1ccc(Br)cc1,CHEMBL4087519,0
+O=C(/C=C/c1cnc2ccccc2n1)c1ccc(Cl)cc1,CHEMBL4079641,0
+O=C(/C=C/c1cnc2ccccc2n1)c1ccc(O)cc1,CHEMBL4060195,0
+O=C(/C=C/c1cnc2ccccc2n1)c1ccc([N+](=O)[O-])cc1,CHEMBL4070460,0
+O=C(/C=C/c1cnc2ccccc2n1)c1ccc2ccccc2c1,CHEMBL4061836,0
+O=C(/C=C/c1cnc2ccccc2n1)c1cccc(Br)c1,CHEMBL4105339,0
+O=C(/C=C/c1cnc2ccccc2n1)c1cccc(O)c1,CHEMBL4061202,0
+O=C(/C=C/c1cnc2ccccc2n1)c1cccc([N+](=O)[O-])c1,CHEMBL4089897,0
+O=C(/C=C/c1cnc2ccccc2n1)c1ccccc1,CHEMBL4081089,0
+O=C(/C=C/c1cnc2ccccc2n1)c1ccncc1,CHEMBL4083072,0
+O=C(C1CC(=O)N(C2CCCCC2)C1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,CHEMBL217258,0
+O=C(C1CC(=O)N(C2CCCCC2)C1)N1CCN(C2c3ccccc3-c3ccccc32)CC1,CHEMBL387074,0
+O=C(C1CC(=O)N(C2CCCCC2)C1)N1CCOCC1,CHEMBL386417,0
+O=C(CC(C(=O)O)C1c2ccccc2-c2ccccc21)NCCc1c[nH]c2ccccc12,CHEMBL3085847,0
+O=C(CC(C(=O)O)C1c2ccccc2-c2ccccc21)NNC(=O)c1ccncc1,CHEMBL3085848,0
+O=C(CC(C(=O)O)C1c2ccccc2-c2ccccc21)Nc1cc(Cl)cc(Cl)c1,CHEMBL3085846,0
+O=C(CC(C(=O)O)C1c2ccccc2-c2ccccc21)Nc1ccc(F)cc1,CHEMBL3085845,0
+O=C(CCCc1c[nH]c2ccccc12)NCc1ccc2c(c1)OCO2,CHEMBL1578781,0
+O=C(CCCc1c[nH]c2ccccc12)Nc1ccc(N2CCCC2)cc1,CHEMBL3945568,0
+O=C(CN1C(=O)/C(=C\c2ccc(Br)cc2)SC1=S)c1ccccc1,CHEMBL4552239,0
+O=C(CN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S)c1ccccc1,CHEMBL4543078,0
+O=C(CN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S)c1ccccc1,CHEMBL4541469,0
+O=C(CN1C(=O)/C(=C\c2ccc(O)cc2)SC1=S)c1ccccc1,CHEMBL4555906,0
+O=C(CN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S)c1ccccc1,CHEMBL4548258,0
+O=C(CN1C(=O)/C(=C\c2cccc(Cl)c2)SC1=S)c1ccccc1,CHEMBL4564066,0
+O=C(CN1C(=O)/C(=C\c2ccccc2)SC1=S)c1ccccc1,CHEMBL4545197,0
+O=C(CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)c1ccccc1,CHEMBL4557146,0
+O=C(CN1C(=O)CC(C2c3ccccc3-c3ccccc32)C1=O)c1ccccc1,CHEMBL3085844,0
+O=C(CN1C(=O)c2ccccc2C1=O)NNC(=O)c1ccncc1,CHEMBL4755302,0
+O=C(CN1CCN(C2c3ccccc3-c3ccccc32)CC1)Nc1ccccc1,CHEMBL3393970,0
+O=C(Cc1ccc(Cl)cc1Cl)c1cn(Cc2ccc([N+](=O)[O-])cc2)nn1,CHEMBL1835238,0
+O=C(Cc1ccc(Cl)cc1Cl)c1cn(Cc2ccccc2)nn1,CHEMBL1835161,0
+O=C(Cc1ccccc1)N1C(=O)CC(C2c3ccccc3-c3ccccc32)C1=O,CHEMBL3085841,0
+O=C(Cc1ccccc1)c1cn(Cc2ccc([N+](=O)[O-])cc2)nn1,CHEMBL1835158,0
+O=C(Cc1ccccc1)c1cn(Cc2ccccc2)nn1,CHEMBL1835154,0
+O=C(Cc1ccccc1F)NCCC(c1ccccc1)c1ccccc1,CHEMBL3921205,0
+O=C(Cc1ccccc1F)NCCC1=CCCCC1,CHEMBL3956091,0
+O=C(Cc1ccccc1F)NCCO,CHEMBL3958715,0
+O=C(Cc1ccccc1F)NCCc1c[nH]c2ccccc12,CHEMBL3971007,0
+O=C(Cc1ccccc1F)NCCc1ccc(Cl)cc1,CHEMBL3916972,0
+O=C(Cc1ccccc1F)NCCc1cccc(Cl)c1,CHEMBL3970048,0
+O=C(Cc1ccccc1F)NCCc1ccccc1,CHEMBL3963185,0
+O=C(Cc1ccccc1F)NCc1cccc(Cl)c1,CHEMBL3946244,0
+O=C(Cn1c(=O)oc2cc(Cl)ccc21)NCc1ccccn1,CHEMBL3343857,0
+O=C(Cn1c(=O)oc2cc(Cl)ccc21)NCc1ccco1,CHEMBL3343859,0
+O=C(Cn1c(=O)oc2cc(Cl)ccc21)NCc1cccs1,CHEMBL3343862,0
+O=C(Cn1c(=O)oc2cc(Cl)ccc21)Nc1cc(C(F)(F)F)ccc1Cl,CHEMBL3343851,0
+O=C(Cn1c(=O)oc2cc(Cl)ccc21)Nc1ccccc1,CHEMBL3343848,0
+O=C(Cn1c(=O)oc2cc(Cl)ccc21)Nc1ccccn1,CHEMBL3343854,0
+O=C(Cn1c(=O)oc2cc(Cl)ccc21)Nc1nc2ccc([N+](=O)[O-])cc2s1,CHEMBL3343871,0
+O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)NCc1ccco1,CHEMBL3343860,0
+O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)NCc1cccs1,CHEMBL3343863,0
+O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1cc(C(F)(F)F)ccc1Cl,CHEMBL3343852,0
+O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccccn1,CHEMBL3343855,0
+O=C(Cn1c(=O)oc2ccccc21)NCc1ccccn1,CHEMBL3343856,0
+O=C(Cn1c(=O)oc2ccccc21)NCc1ccco1,CHEMBL1324430,0
+O=C(Cn1c(=O)oc2ccccc21)NCc1cccs1,CHEMBL3343861,0
+O=C(Cn1c(=O)oc2ccccc21)Nc1cc(C(F)(F)F)ccc1Cl,CHEMBL3343850,0
+O=C(Cn1c(=O)oc2ccccc21)Nc1cc(Cl)ccc1Cl,CHEMBL3343873,0
+O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(Cl)c(Cl)c1,CHEMBL3343874,0
+O=C(Cn1c(=O)oc2ccccc21)Nc1cccc(Cl)c1,CHEMBL1449844,0
+O=C(Cn1c(=O)oc2ccccc21)Nc1ccccc1,CHEMBL3343847,0
+O=C(Cn1c(=O)oc2ccccc21)Nc1ccccn1,CHEMBL3343853,0
+O=C(Cn1c(=O)oc2ccccc21)Nc1nc2ccc([N+](=O)[O-])cc2s1,CHEMBL3343870,0
+O=C(Cn1c(=O)oc2ccccc21)Nc1nc2ccccc2s1,CHEMBL3343867,0
+O=C(Cn1c(=O)oc2ccccc21)Nc1ncc([N+](=O)[O-])s1,CHEMBL3343864,0
+O=C(Cn1cc(COc2ccc3c(c2)CCC3)nn1)Nc1ccc(Br)cc1,CHEMBL4750795,0
+O=C(Cn1cc(COc2ccc3c(c2)CCC3)nn1)Nc1ccc(Cl)cc1,CHEMBL4749751,0
+O=C(Cn1cc(COc2ccc3c(c2)CCC3)nn1)Nc1ccc(F)cc1,CHEMBL4748066,0
+O=C(Cn1cc(COc2ccc3c(c2)CCC3)nn1)Nc1cccc(Cl)c1,CHEMBL4788207,0
+O=C(Cn1cc(COc2ccc3c(c2)CCC3)nn1)Nc1cccc([N+](=O)[O-])c1,CHEMBL4758219,0
+O=C(Cn1cc(COc2ccc3c(c2)CCC3)nn1)Nc1ccccc1,CHEMBL4745661,0
+O=C(Cn1cc(COc2ccc3c(c2)CCC3)nn1)Nc1ccccc1Cl,CHEMBL4776256,0
+O=C(Cn1cnc2ccc(Cl)cc2c1=O)NCc1nc2ccc([N+](=O)[O-])cc2s1,CHEMBL3331294,0
+O=C(Cn1cnc2ccc(Cl)cc2c1=O)NCc1nc2ccccc2s1,CHEMBL3331290,0
+O=C(Cn1cnc2ccc(Cl)cc2c1=O)NCc1ncc([N+](=O)[O-])s1,CHEMBL3331286,0
+O=C(Cn1cnc2ccccc2c1=O)NCc1cccs1,CHEMBL1518797,0
+O=C(Cn1cnc2ccccc2c1=O)NCc1nc2ccccc2s1,CHEMBL3331289,0
+O=C(Cn1cnc2ccccc2c1=O)NCc1ncc([N+](=O)[O-])s1,CHEMBL3331285,0
+O=C(Cn1cnc2ccccc2c1=O)Nc1cc(Cl)ccc1Cl,CHEMBL3331297,0
+O=C(Cn1cnc2ccccc2c1=O)Nc1ccccc1,CHEMBL3331271,0
+O=C(Cn1cnc2ccccc2c1=O)Nc1nccs1,CHEMBL3331296,0
+O=C(NC1CCCC1)C1CC(=O)N(C2CCCCC2)C1,CHEMBL385850,0
+O=C(NC1CCCCC1)C1CC(=O)N(C2CCCCC2)C1,CHEMBL217739,0
+O=C(NCCCCCCNc1ccnc2cc(Cl)ccc12)c1ccc2c(c1)C(=O)N(NC(=O)c1ccncc1)C2=O,CHEMBL4746422,0
+O=C(NCCCCNc1ccnc2cc(Cl)ccc12)c1ccc2c(c1)C(=O)N(NC(=O)c1ccncc1)C2=O,CHEMBL4763838,0
+O=C(NCCCNc1ccnc2cc(Cl)ccc12)c1ccc2c(c1)C(=O)N(NC(=O)c1ccncc1)C2=O,CHEMBL4745264,0
+O=C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc2c(c1)C(=O)N(NC(=O)c1ccncc1)C2=O,CHEMBL4758165,0
+O=C(NCc1ccccc1)c1ccc(C2c3nc[nH]c3CCN2Cc2cccc(Cl)c2)cc1,CHEMBL233266,0
+O=C(NCc1ccccc1)c1ccc(C2c3nc[nH]c3CCN2Cc2cccc(Cl)c2Cl)cc1,CHEMBL233265,0
+O=C(NCc1ccccc1)c1ccc(C2c3nc[nH]c3CCN2c2ccc3ccccc3c2)cc1,CHEMBL233475,0
+O=C(NCc1ccccc1Br)Nc1ccccc1,CHEMBL4792841,0
+O=C(NCc1ccccc1Cl)Nc1ccccc1,CHEMBL4783431,0
+O=C(NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)c1ccccc1,CHEMBL4638157,0
+O=C(NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)c1cccnc1,CHEMBL4638474,0
+O=C(NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)c1cnccn1,CHEMBL4636880,0
+O=C(NCc1cn(Cc2ccc(F)cc2)nn1)c1ccccc1,CHEMBL4636154,0
+O=C(NCc1cn(Cc2ccc(F)cc2)nn1)c1cnccn1,CHEMBL4641642,0
+O=C(NCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)c1ccccc1,CHEMBL4639549,0
+O=C(NCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)c1cccnc1,CHEMBL4646020,0
+O=C(NCc1cn(Cc2ccccc2F)nn1)c1ccccc1,CHEMBL4633880,0
+O=C(NCc1cn(Cc2ccccc2F)nn1)c1cccnc1,CHEMBL4645624,0
+O=C(NCc1cn(Cc2ccccc2F)nn1)c1cnccn1,CHEMBL4644420,0
+O=C(NN1C(=O)c2ccc(C(=O)OCCCNc3ccnc4cc(Cl)ccc34)cc2C1=O)c1ccncc1,CHEMBL4798259,0
+O=C(NN1C(=O)c2ccc(C(=O)OCCNc3ccnc4cc(Cl)ccc34)cc2C1=O)c1ccncc1,CHEMBL4756930,0
+O=C(NN1C(=O)c2ccc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)cc2C1=O)c1ccncc1,CHEMBL4752054,0
+O=C(NNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(-c2ccc(F)cc2)o1)c1ccc(Br)cc1,CHEMBL4276838,0
+O=C(NNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(-c2ccc(F)cc2)s1)c1ccc(Cl)cc1,CHEMBL4288561,0
+O=C(NNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(-c2ccc(F)cc2)s1)c1ccc(F)cc1,CHEMBL4291984,0
+O=C(NNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(-c2ccccc2)o1)c1ccc(Br)cc1,CHEMBL4288173,0
+O=C(NNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(Br)o1)c1ccc(Cl)cc1,CHEMBL4282093,0
+O=C(NNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(Br)o1)c1ccc(F)cc1,CHEMBL4293351,0
+O=C(NNC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1ccncc1,CHEMBL4743072,0
+O=C(NNC(=O)c1ccc2c(c1)C(=O)N(CCCCCCCCNc1ccnc3cc(Cl)ccc13)C2=O)c1ccncc1,CHEMBL4755329,0
+O=C(NNC(=O)c1ccc2c(c1)C(=O)N(CCCCCCNc1ccnc3cc(Cl)ccc13)C2=O)c1ccncc1,CHEMBL4783812,0
+O=C(NNC(=O)c1ccc2c(c1)C(=O)N(CCCCNc1ccnc3cc(Cl)ccc13)C2=O)c1ccncc1,CHEMBL4748448,0
+O=C(NNC(=O)c1ccc2c(c1)C(=O)N(CCCNc1ccnc3cc(Cl)ccc13)C2=O)c1ccncc1,CHEMBL4793368,0
+O=C(NNC(=O)c1ccc2c(c1)C(=O)N(CCNc1ccnc3cc(Cl)ccc13)C2=O)c1ccncc1,CHEMBL4790166,0
+O=C(NNc1nc2ccccc2s1)c1ccc(-c2ccccc2)o1,CHEMBL4289553,0
+O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)NNC(=O)c1ccccc1F)c1ccc(-c2ccc(F)cc2)s1,CHEMBL4277910,0
+O=C(Nc1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1)C1CC(=O)N(C2CC3CCC2C3)C1,CHEMBL387423,0
+O=C(Nc1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1)C1CC(=O)N(C2CCCC2)C1,CHEMBL410709,0
+O=C(Nc1cc(Cl)ccc1Cl)C1CC(=O)N(C2CCCCC2)C1,CHEMBL215081,0
+O=C(Nc1cc(Cl)ccc1Cl)c1ccc(Cl)c([N+](=O)[O-])c1,CHEMBL560605,0
+O=C(Nc1ccc(Br)cc1)C1CC(=O)N(C2CCCCC2)C1,CHEMBL439530,0
+O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c([N+](=O)[O-])c1,CHEMBL560606,0
+O=C(Nc1ccc(Cl)cc1)C1CC(=O)N(C2CCCCC2)C1,CHEMBL265016,0
+O=C(Nc1ccc(Cl)cc1Cl)C1CC(=O)N(C2CCCCC2)C1,CHEMBL217144,0
+O=C(Nc1ccc(Cl)cc1Cl)c1ccccc1[N+](=O)[O-],CHEMBL558336,0
+O=C(Nc1ccc(F)c(Cl)c1)C1CC(=O)N(C2CCCCC2)C1,CHEMBL217524,0
+O=C(Nc1ccc(I)cc1)C1CC(=O)N(C2CCCCC2)C1,CHEMBL386252,0
+O=C(Nc1ccc(Oc2ccccc2)cc1)C1CC(=O)N(C2CCCCC2)C1,CHEMBL217773,0
+O=C(Nc1ccc2c(c1)Cc1ccccc1-2)C1CC(=O)N(C2CCCCC2)C1,CHEMBL217187,0
+O=C(Nc1ccc2c(c1)OCCO2)C1CC(=O)N(C2CCCCC2)C1,CHEMBL213720,0
+O=C(Nc1ccc2ccccc2n1)c1ccc2[nH]ccc2c1,CHEMBL3965102,0
+O=C(Nc1cccc(-c2ccccc2)c1)C1CC(=O)N(C23CC4CC(CC(C4)C2)C3)C1,CHEMBL216851,0
+O=C(Nc1cccc(-c2ccccc2)c1)C1CC(=O)N(C2CCCC2)C1,CHEMBL217619,0
+O=C(Nc1cccc(-c2ccccc2)c1)C1CC(=O)N(C2CCCCCC2)C1,CHEMBL386229,0
+O=C(Nc1cccc(-c2ccccc2)c1)C1CC(=O)N(C2CCCCCCC2)C1,CHEMBL217211,0
+O=C(Nc1cccc(-c2ccccc2)c1)C1CC(=O)N(c2cccc3c2CCCC3)C1,CHEMBL384422,0
+O=C(Nc1cccc(Br)c1)C1CC(=O)N(c2ccc(F)cc2)C1,CHEMBL216759,0
+O=C(Nc1cccc(Br)c1)C1CC(=O)N(c2ccccc2)C1,CHEMBL217204,0
+O=C(Nc1cccc(I)c1)C1CC(=O)N(C2CCCCC2)C1,CHEMBL276420,0
+O=C(Nc1cccc(O)c1)C1CC(=O)N(C2CCCCC2)C1,CHEMBL385570,0
+O=C(Nc1ccccc1Br)C1CC(=O)N(C2CCCCC2)C1,CHEMBL216547,0
+O=C(Nc1nnc(CCc2ccccc2)s1)C1CC(=O)N(C2CCCCC2)C1,CHEMBL386825,0
+O=C(Nc1nnc(Cc2ccccc2)s1)C1CC(=O)N(C2CCCCC2)C1,CHEMBL385605,0
+O=C(O)/C=C/c1cccc(C(F)(F)F)c1,CHEMBL2387748,0
+O=C(O)CC(C(=O)O)C1c2ccccc2-c2ccccc21,CHEMBL1984781,0
+O=C(O)CCc1cccc(Cl)c1,CHEMBL4450225,0
+O=C(O)c1cc2ccccc2cc1O,CHEMBL229301,0
+O=C(O)c1ccc(NS(=O)(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1,CHEMBL4438866,0
+O=C(O)c1ccc2c(c1)C(=O)N(CCCCCCCCNc1ccnc3cc(Cl)ccc13)C2=O,CHEMBL4796718,0
+O=C(O)c1ccc2c(c1)C(=O)N(CCCCCCNc1ccnc3cc(Cl)ccc13)C2=O,CHEMBL4776278,0
+O=C(O)c1ccc2c(c1)C(=O)N(CCCCNc1ccnc3cc(Cl)ccc13)C2=O,CHEMBL4798554,0
+O=C(O)c1ccc2c(c1)C(=O)N(CCCNc1ccnc3cc(Cl)ccc13)C2=O,CHEMBL4799330,0
+O=C(O)c1ccc2c(c1)C(=O)N(CCNc1ccnc3cc(Cl)ccc13)C2=O,CHEMBL4742048,0
+O=C(O)c1ccccc1-n1cccn1,CHEMBL4550663,0
+O=C(O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1,CHEMBL2059070,0
+O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,CHEMBL8,0
+O=C(OCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)c1ccccc1,CHEMBL4633231,0
+O=C(OCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)c1cccnc1,CHEMBL4643696,0
+O=C(OCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)c1cnccn1,CHEMBL4637796,0
+O=C(OCc1cn(Cc2ccc(F)cc2)nn1)c1ccccc1,CHEMBL4635624,0
+O=C(OCc1cn(Cc2ccc(F)cc2)nn1)c1cccnc1,CHEMBL4649794,0
+O=C(OCc1cn(Cc2ccc(F)cc2)nn1)c1cnccn1,CHEMBL4636530,0
+O=C(OCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)c1ccccc1,CHEMBL4635531,0
+O=C(OCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)c1cnccn1,CHEMBL4646326,0
+O=C(OCc1cn(Cc2ccccc2F)nn1)c1ccccc1,CHEMBL4647250,0
+O=C(OCc1cn(Cc2ccccc2F)nn1)c1cccnc1,CHEMBL4637237,0
+O=C(OCc1cn(Cc2ccccc2F)nn1)c1cnccn1,CHEMBL4649065,0
+O=C(c1cc(F)ccc1F)N1CCN(C(c2ccccc2)c2ccccc2)CC1,CHEMBL3393977,0
+O=C(c1ccc(-c2ccccc2)cc1)N1CCN(Cc2ccccc2)CC1,CHEMBL3916976,0
+O=C(c1ccc(-c2ccccc2)cc1)N1CCc2ccccc2C1,CHEMBL3983599,0
+O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccccc2)CC1,CHEMBL240316,0
+O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1,CHEMBL3936328,0
+O=C(c1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,CHEMBL3393975,0
+O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1,CHEMBL3909408,0
+O=C(c1ccc(F)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,CHEMBL3393976,0
+O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C2c3ccccc3-c3ccccc32)CC1,CHEMBL3393960,0
+O=C(c1ccc2[nH]ccc2c1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,CHEMBL393403,0
+O=C(c1ccc2[nH]ccc2c1)N1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1,CHEMBL241170,0
+O=C(c1ccc2[nH]ccc2c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,CHEMBL3917123,0
+O=C(c1ccc2[nH]ccc2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CHEMBL3961647,0
+O=C(c1ccc2[nH]ccc2c1)N1CCN(c2ccc(F)cc2)CC1,CHEMBL3952132,0
+O=C(c1ccc2[nH]ccc2c1)N1CCN(c2ccccc2)CC1,CHEMBL3914344,0
+O=C(c1ccc2[nH]ccc2c1)N1CCN(c2ccccn2)CC1,CHEMBL3975177,0
+O=C(c1ccc2[nH]ccc2c1)N1CCc2ccccc2C1,CHEMBL3965766,0
+O=C(c1ccccc1)N1CCC(C2c3ccccc3-c3ccccc32)C1,CHEMBL5278300,0
+O=C(c1ccccc1)N1CCC(C2c3ccccc3-c3ccccc32)C1=O,CHEMBL5271710,0
+O=C(c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,CHEMBL3393972,0
+O=C(c1ccccc1)N1CCN(Cc2ccccc2)CC1,CHEMBL240317,0
+O=C(c1ccccc1)c1cccc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)c1,CHEMBL216679,0
+O=C(c1ccccc1F)N1CCC(Cc2ccccc2)CC1,CHEMBL437002,0
+O=C(c1ccccc1F)N1CCN(c2cccc(Cl)c2)CC1,CHEMBL394433,0
+O=C(c1cccnc1)c1ccc2[nH]ccc2c1,CHEMBL3899932,0
+O=C1C(C2c3ccccc3-c3ccccc32)CCN1CCc1ccccc1,CHEMBL5280966,0
+O=C1C(C2c3ccccc3-c3ccccc32)CCN1Cc1ccc(Cl)cc1,CHEMBL5266841,0
+O=C1C(C2c3ccccc3-c3ccccc32)CCN1Cc1ccccc1,CHEMBL5277710,0
+O=C1C(C2c3ccccc3-c3ccccc32)CCN1c1ccc(F)cc1,CHEMBL5282370,0
+O=C1CC(C2c3ccccc3-c3ccccc32)C(=O)N1C(=O)c1ccc2[nH]ccc2c1,CHEMBL3085854,0
+O=C1CC(C2c3ccccc3-c3ccccc32)C(=O)N1C(=O)c1ccccc1,CHEMBL3085839,0
+O=C1CC(C2c3ccccc3-c3ccccc32)C(=O)N1CCc1c[nH]c2ccccc12,CHEMBL3085851,0
+O=C1CC(C2c3ccccc3-c3ccccc32)C(=O)N1Cc1ccccc1,CHEMBL3085778,0
+O=C1CC(C2c3ccccc3-c3ccccc32)C(=O)N1c1cc(Cl)cc(Cl)c1,CHEMBL3085850,0
+O=C1CC(N2CCN(C3c4ccccc4-c4ccccc43)CC2)C(=O)N1c1ccccc1,CHEMBL3098351,0
+O=C1CC(N2CCc3ccccc3C2)C(=O)N1Cc1ccccc1,CHEMBL3098354,0
+O=C1CC(N2CCc3ccccc3C2)C(=O)N1c1ccccc1,CHEMBL3098353,0
+O=C1CC(Sc2nc[nH]n2)C(=O)N1c1ccccc1,CHEMBL1433041,0
+O=C1CC(c2c(-c3ccccc3)cc3ccccn23)C(=O)N1Cc1ccccc1,CHEMBL3098358,0
+O=C1CC(c2c(-c3ccccc3)cc3ccccn23)C(=O)N1c1ccccc1,CHEMBL3098357,0
+O=C1CC(c2c3c([N+](=O)[O-])cc([N+](=O)[O-])cc3c3ccccn23)C(=O)N1c1ccccc1,CHEMBL3098359,0
+O=C1CC(n2ccnc2)C(=O)N1c1ccccc1,CHEMBL3098355,0
+O=C1N=C(Nc2cc(Cl)cc(Cl)c2)S/C1=C/c1ccco1,CHEMBL559811,0
+O=C1NC(O)(c2cccc(Br)c2)c2ccncc21,CHEMBL1253731,0
+O=C1NC(O)(c2cccc(O)c2)c2ccncc21,CHEMBL1253732,0
+O=S(=O)(/C=C/c1cccc(C(F)(F)F)c1)NC1CCNCC1,CHEMBL4472348,0
+O=S(=O)(/C=C/c1cccc(C(F)(F)F)c1)Nc1ccc2c(c1)CNCC2,CHEMBL4525435,0
+O=S(=O)(/C=C/c1cccc(C(F)(F)F)c1)Nc1ccccc1,CHEMBL4449992,0
+O=S(=O)(/C=C/c1cccc(C(F)(F)F)c1)Nc1cccnc1,CHEMBL4449953,0
+O=S(=O)(NC1CCN(Cc2ccncc2)CC1)c1ccc(-n2cccn2)cc1,CHEMBL3335466,0
+O=S(=O)(c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,CHEMBL486730,0
+O=S(=O)(c1ccccc1)N1CCN(C2c3ccccc3-c3ccccc32)CC1,CHEMBL3393967,0
+O=[N+]([O-])c1cc(Cl)ccc1-c1cnn(-c2nccc(C(F)(F)F)n2)c1,CHEMBL3900370,0
+O=[N+]([O-])c1ccc(-c2cnn(-c3nccc(C(F)(F)F)n3)c2)c([N+](=O)[O-])c1,CHEMBL458877,0
+O=[N+]([O-])c1ccc(NC(=S)NCc2ccccc2Br)cc1,CHEMBL4794589,0
+O=[N+]([O-])c1ccc(NC(=S)NCc2ccccc2Cl)cc1,CHEMBL4800574,0
+O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3ccccc3)ns2)cc1,CHEMBL4777319,0
+O=[N+]([O-])c1ccccc1-c1cnn(-c2nccc(C(F)(F)F)n2)c1,CHEMBL3910356,0
+O=c1[nH]c2c(n3ccnc13)Cc1c(-c3cccc(Cl)c3)cccc1-2,CHEMBL3397501,0
+O=c1[nH]c2c(n3ccnc13)Cc1c(-c3ccccc3)cccc1-2,CHEMBL3397499,0
+O=c1[nH]c2c(n3ccnc13)Cc1c(Br)cccc1-2,CHEMBL3397500,0
+O=c1[nH]c2c(n3ccnc13)Cc1c-2cccc1-c1cccc2ncccc12,CHEMBL3397515,0
+O=c1c2nccn2c2c(n1C1CC1)-c1cccc(-c3ccccn3)c1C2,CHEMBL3397512,0
+O=c1c2nccn2c2c(n1Cc1ccccc1)-c1cccc(-c3ccccc3)c1C2,CHEMBL3397504,0
+Oc1ccccc1Cn1cc(-c2ccccc2)nn1,CHEMBL4753989,0
+S=C(NCc1ccccc1Br)Nc1ccccc1,CHEMBL4792548,0
+S=C(NCc1ccccc1Cl)Nc1ccccc1,CHEMBL4785087,0
+c1ccc(-n2cc(COc3ccc4c(c3)CCC4)nn2)cc1,CHEMBL4755762,0
+c1ccc(CCN2CCC(C3c4ccccc4-c4ccccc43)C2)cc1,CHEMBL5272659,0
+c1ccc(CCc2cn(CC3CCCCC3)nn2)cc1,CHEMBL1835247,0
+c1ccc(CCc2cn(Cc3ccccc3)nn2)cc1,CHEMBL1835244,0
+c1ccc(CN2CCC(C3c4ccccc4-c4ccccc43)C2)cc1,CHEMBL5272003,0
+c1ccc(CN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1,CHEMBL3393971,0
+c1ccc(Cc2cn(Cc3ccccc3)nn2)cc1,CHEMBL1835243,0
+c1ccc(Cn2cc(-c3ccccc3)nn2)cc1,CHEMBL1825043,0

topu-lbvs-full/inha/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "inha",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:42.907287",
+  "n_actives_total": 247,
+  "n_inactives_raw": 2470,
+  "n_inactives_working": 2470,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 209,
+  "train_inactives": 2090,
+  "train_total": 2299,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8461538461538461,
+  "val_actives": 38,
+  "val_inactives": 380,
+  "val_total": 418,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15384615384615385,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 14,
+  "test_inactives": 560,
+  "test_total": 574,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1849_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1849_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/inha/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "inha",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:46.860464",
+  "n_actives_total": 247,
+  "n_inactives_raw": 2470,
+  "n_inactives_working": 2470,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 209,
+  "train_inactives": 2090,
+  "train_total": 2299,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8461538461538461,
+  "val_actives": 38,
+  "val_inactives": 380,
+  "val_total": 418,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15384615384615385,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 14,
+  "test_inactives": 560,
+  "test_total": 574,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1849_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1849_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/inha/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "inha",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:49.067731",
+  "n_actives_total": 247,
+  "n_inactives_raw": 2470,
+  "n_inactives_working": 2470,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 209,
+  "train_inactives": 2090,
+  "train_total": 2299,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8461538461538461,
+  "val_actives": 38,
+  "val_inactives": 380,
+  "val_total": 418,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15384615384615385,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 14,
+  "test_inactives": 560,
+  "test_total": 574,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1849_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1849_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/jak2/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "jak2",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:42.973442",
+  "n_actives_total": 6469,
+  "n_inactives_raw": 64690,
+  "n_inactives_working": 64690,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 5498,
+  "train_inactives": 54980,
+  "train_total": 60478,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.849899520791467,
+  "val_actives": 971,
+  "val_inactives": 9710,
+  "val_total": 10681,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.150100479208533,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 84,
+  "test_inactives": 3360,
+  "test_total": 3444,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL2971_final_ecfp4.npz",
+  "topu_npz": "CHEMBL2971_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/jak2/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "jak2",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:46.916283",
+  "n_actives_total": 6469,
+  "n_inactives_raw": 64690,
+  "n_inactives_working": 64690,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 5498,
+  "train_inactives": 54980,
+  "train_total": 60478,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.849899520791467,
+  "val_actives": 971,
+  "val_inactives": 9710,
+  "val_total": 10681,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.150100479208533,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 84,
+  "test_inactives": 3360,
+  "test_total": 3444,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL2971_final_ecfp4.npz",
+  "topu_npz": "CHEMBL2971_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/jak2/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "jak2",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:49.086287",
+  "n_actives_total": 6469,
+  "n_inactives_raw": 64690,
+  "n_inactives_working": 64690,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 5498,
+  "train_inactives": 54980,
+  "train_total": 60478,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.849899520791467,
+  "val_actives": 971,
+  "val_inactives": 9710,
+  "val_total": 10681,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.150100479208533,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 84,
+  "test_inactives": 3360,
+  "test_total": 3444,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL2971_final_ecfp4.npz",
+  "topu_npz": "CHEMBL2971_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/kcnh2/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "kcnh2",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:43.043011",
+  "n_actives_total": 6715,
+  "n_inactives_raw": 67150,
+  "n_inactives_working": 67150,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 5707,
+  "train_inactives": 57070,
+  "train_total": 62777,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8498883097542814,
+  "val_actives": 1008,
+  "val_inactives": 10080,
+  "val_total": 11088,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15011169024571855,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 352,
+  "test_inactives": 14080,
+  "test_total": 14432,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL240_final_ecfp4.npz",
+  "topu_npz": "CHEMBL240_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/kcnh2/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "kcnh2",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:46.943379",
+  "n_actives_total": 6715,
+  "n_inactives_raw": 67150,
+  "n_inactives_working": 67150,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 5707,
+  "train_inactives": 57070,
+  "train_total": 62777,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8498883097542814,
+  "val_actives": 1008,
+  "val_inactives": 10080,
+  "val_total": 11088,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15011169024571855,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 352,
+  "test_inactives": 14080,
+  "test_total": 14432,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL240_final_ecfp4.npz",
+  "topu_npz": "CHEMBL240_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/kcnh2/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "kcnh2",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:49.120816",
+  "n_actives_total": 6715,
+  "n_inactives_raw": 67150,
+  "n_inactives_working": 67150,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 5707,
+  "train_inactives": 57070,
+  "train_total": 62777,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8498883097542814,
+  "val_actives": 1008,
+  "val_inactives": 10080,
+  "val_total": 11088,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15011169024571855,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 352,
+  "test_inactives": 14080,
+  "test_total": 14432,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL240_final_ecfp4.npz",
+  "topu_npz": "CHEMBL240_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/kit/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "kit",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:43.109501",
+  "n_actives_total": 1477,
+  "n_inactives_raw": 14770,
+  "n_inactives_working": 14770,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 1255,
+  "train_inactives": 12550,
+  "train_total": 13805,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8496953283683142,
+  "val_actives": 222,
+  "val_inactives": 2220,
+  "val_total": 2442,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15030467163168584,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 53,
+  "test_inactives": 2120,
+  "test_total": 2173,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1936_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1936_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/kit/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "kit",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:46.969026",
+  "n_actives_total": 1477,
+  "n_inactives_raw": 14770,
+  "n_inactives_working": 14770,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 1255,
+  "train_inactives": 12550,
+  "train_total": 13805,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8496953283683142,
+  "val_actives": 222,
+  "val_inactives": 2220,
+  "val_total": 2442,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15030467163168584,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 53,
+  "test_inactives": 2120,
+  "test_total": 2173,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1936_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1936_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/kit/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "kit",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:49.148117",
+  "n_actives_total": 1477,
+  "n_inactives_raw": 14770,
+  "n_inactives_working": 14770,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 1255,
+  "train_inactives": 12550,
+  "train_total": 13805,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8496953283683142,
+  "val_actives": 222,
+  "val_inactives": 2220,
+  "val_total": 2442,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15030467163168584,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 53,
+  "test_inactives": 2120,
+  "test_total": 2173,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1936_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1936_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/kpcb/CHEMBL3045_topUnbiased.csv

@@ -0,0 +1,1067 @@
+smiles,ID,is_active
+CC(=O)C1=C(O)C=C2Oc3c(C(N)=O)c(O)cc(O)c3[C@]2(C)C1=O,CHEMBL475816,1
+CC(=O)Nc1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CCCC2NC(=O)c2ccc(O)cc2)cc1O,CHEMBL329178,1
+CC(C)(N)CNc1nc(-c2ccncc2F)cc2cnccc12,CHEMBL2147550,1
+CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1,CHEMBL2046643,1
+CCCCCCCCCCCC(=O)Oc1ccc2c(c1)[C@@](C)(C(C)C)[C@H]1C(=O)N[C@H](CO)[C@@H]21,CHEMBL173348,1
+CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1,CHEMBL3301610,1
+CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21,CHEMBL4097778,1
+CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc(O)c4)c(-c4ccncc4)nn23)cc1,CHEMBL1087650,1
+CNC[C@H]1Cc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c3ccccc3n2C1,CHEMBL2236809,1
+CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O,CHEMBL574737,1
+COc1cccc(Cn2cnc3ccc(-c4cn[nH]c4)cc3c2=O)c1,CHEMBL4742990,1
+COc1ccccc1C1=C(c2cn(CCCNC=O)c3ncccc23)C(=O)NC1=O,CHEMBL109977,1
+COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1,CHEMBL95692,1
+CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1,CHEMBL4249925,1
+C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,CHEMBL571948,1
+Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(N)CC2)ccc2[nH]ccc12,CHEMBL593883,1
+Cc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(C4CCOCC4)C[C@@H]2C)C3(C)C)nc1,CHEMBL3662945,1
+Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl,CHEMBL3137336,1
+NC(=O)C[C@H](N)C(=O)NCc1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F,CHEMBL517647,1
+NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1,CHEMBL1270230,1
+NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1,CHEMBL361708,1
+NCC1(c2cccc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)COC1,CHEMBL4461649,1
+O=C(Nc1n[nH]c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1,CHEMBL1258913,1
+O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]c2ccccc12,CHEMBL266487,1
+O=C1NC(=S)S/C1=C\c1ccc2ncsc2c1,CHEMBL3775393,1
+c1cc(-c2cc3cnccc3c(N3CCNCC3)n2)ccn1,CHEMBL1214932,1
+C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1,CHEMBL598797,0
+C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,CHEMBL553,0
+C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1,CHEMBL2087361,0
+C#Cc1cccc(Nc2ncnc3ccc(OCCCCNCCS(C)(=O)=O)cc23)c1,CHEMBL517907,0
+C#Cc1cccc(Nc2ncnc3sc(-c4ccc(CO)cc4OC)cc23)c1,CHEMBL3758802,0
+C#Cn1c(C#CCCO)nc(-c2ccc(F)cc2)c1-c1ccncc1,CHEMBL576620,0
+C(=C/c1ccccc1)\C[N+]12CN3CN(CN(C3)C1)C2,CHEMBL4446405,0
+C/C(Nc1ccc(S(N)(=O)=O)cc1)=C1/C(=O)Nc2ccccc21,CHEMBL405042,0
+C/C=C(/C)C(=O)OC[C@]1(C)[C@H]2[C@@H]3C=C(COC(C)=O)C[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]3(O)[C@H](C)C[C@]21OCC(C)C,CHEMBL4104319,0
+C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(C)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,CHEMBL4071723,0
+C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,CHEMBL1863513,0
+C=C(C)n1c(=O)n(C(C)=O)c2cc(Br)cnc21,CHEMBL4212680,0
+C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1,CHEMBL3545154,0
+C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,CHEMBL1873475,0
+C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,CHEMBL3991931,0
+C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,CHEMBL3353410,0
+C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C,CHEMBL4104658,0
+C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1,CHEMBL2138625,0
+C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1,CHEMBL31965,0
+C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1,CHEMBL4795065,0
+C=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3cc(-c4[nH]c(SC)nc4C)ccn3)cc2)c1,CHEMBL4082278,0
+C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1,CHEMBL3545308,0
+C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C,CHEMBL411907,0
+C=CCOC(=O)c1cc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)ccc1Cl,CHEMBL4568120,0
+C=CS(=O)(=O)Nc1ccc(Cc2ccc3ccccc3c2)cc1,CHEMBL4459587,0
+CC(=O)C1=C(O)C=C2Oc3c4c(cc(O)c3[C@]2(C)C1=O)OC(C)(C)NC4=O,CHEMBL474846,0
+CC(=O)NCC(=O)N1C2CCC1c1cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc12,CHEMBL1983111,0
+CC(=O)NCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1,CHEMBL207247,0
+CC(=O)Nc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1,CHEMBL205798,0
+CC(=O)Nc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1,CHEMBL205765,0
+CC(=O)O/N=C1C(=C2\C(=O)Nc3cc(Br)ccc32)\Nc2ccccc2\1,CHEMBL2218941,0
+CC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C,CHEMBL170518,0
+CC(=O)c1c(-c2ccncc2)[nH]c(-c2ccncc2)c1C,CHEMBL526901,0
+CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O,CHEMBL189963,0
+CC(=O)c1ccc(N2CCOCC2)cc1O,CHEMBL1317546,0
+CC(=O)c1cccc(NC(=O)c2sc3nc4cc5c(cc4cc3c2N)OCCO5)c1,CHEMBL3261343,0
+CC(C)(C)C(=O)N1N=CC[C@H]1c1ccccc1,CHEMBL4521353,0
+CC(C)(C)C1=NN(c2ccc(Cl)cc2)C(c2ccc(O)cc2)C1,CHEMBL3323314,0
+CC(C)(C)C1=NN(c2cccc(Cl)c2)C(c2ccc(F)c(O)c2)C1,CHEMBL3323358,0
+CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(-c3ccsc3)cn21,CHEMBL3298400,0
+CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12,CHEMBL4128926,0
+CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1,CHEMBL2205766,0
+CC(C)(C)[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CC(C#N)C1,CHEMBL2325895,0
+CC(C)(C)c1cc(C(=O)O)c(NC(=O)Nc2ccc3[nH]ncc3c2)s1,CHEMBL1641799,0
+CC(C)(C)c1cc(C=C(C#N)C#N)cc(Br)c1O,CHEMBL2218926,0
+CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1,CHEMBL576982,0
+CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1,CHEMBL4793380,0
+CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1,CHEMBL296468,0
+CC(C)(C)c1cnc(CSc2cnc(NC(=O)Cc3ccc(CNC(CO)CO)cc3)s2)o1,CHEMBL300936,0
+CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1,CHEMBL2028663,0
+CC(C)(C)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2[nH]1,CHEMBL21156,0
+CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21,CHEMBL573578,0
+CC(C)(N)CNc1nc(-c2cccnc2)cc2cnccc12,CHEMBL2147547,0
+CC(C)(N)CNc1nc(-c2ccnc(N)c2)cc2cnccc12,CHEMBL2147548,0
+CC(C)(N)CNc1nc(-c2ccncc2Cl)cc2cnccc12,CHEMBL2147551,0
+CC(C)(NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1,CHEMBL2420570,0
+CC(C)(O)C1CCN(Cc2ccc3nc(-c4c(F)ccc5[nH]ccc45)nc(N4CCOCC4)c3n2)CC1,CHEMBL2152768,0
+CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21,CHEMBL1614725,0
+CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O,CHEMBL4475494,0
+CC(C)(O)c1ccc(-c2cnc3c(n2)N(CC2CCOCC2)CC(=O)N3)cn1,CHEMBL2348862,0
+CC(C)=Cc1cccc2c1/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2,CHEMBL270544,0
+CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C,CHEMBL1230607,0
+CC(C)COC(=O)c1ccc2c(c1)/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2,CHEMBL269883,0
+CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1,CHEMBL596674,0
+CC(C)N1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(C5CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1,CHEMBL1091356,0
+CC(C)NC(=O)c1c[nH]c2ncc(C3CC3)nc12,CHEMBL2325901,0
+CC(C)NCc1ccc(Nc2cc(-c3ccc(-c4ccc(O)cc4O)cc3)[nH]n2)cc1,CHEMBL398606,0
+CC(C)Nc1c(C#N)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12,CHEMBL2347823,0
+CC(C)Nc1c(C#N)cnc2cc(-c3cnn(C)c3)ccc12,CHEMBL2347824,0
+CC(C)Nc1c(C(N)=O)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12,CHEMBL2333125,0
+CC(C)Nc1c(C(N)=O)nnc2cc(-c3ccncc3)ccc12,CHEMBL2333112,0
+CC(C)Nc1c(C(N)=O)nnc2cc(N3CCOCC3)ccc12,CHEMBL2333120,0
+CC(C)Nc1c(C(N)=O)nnc2ccc(-c3ccncc3)cc12,CHEMBL2333114,0
+CC(C)Nc1c(C(N)=O)nnc2ccc(-c3cn[nH]c3)cc12,CHEMBL2333115,0
+CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1,CHEMBL3590106,0
+CC(C)Nc1cc(-c2cc3cnccc3c(NCC(C)(C)N)n2)ccn1,CHEMBL2147549,0
+CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1,CHEMBL2443139,0
+CC(C)[C@@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23,CHEMBL1834324,0
+CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1,CHEMBL286721,0
+CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1,CHEMBL23254,0
+CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1,CHEMBL23327,0
+CC(C)c1c2cc(-c3ccnc(Nc4ccc5c(N6CCN(C)CC6)ccnc5c4)n3)ccc2nn1C,CHEMBL4856177,0
+CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)on1,CHEMBL3545085,0
+CC(C)c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1,CHEMBL206544,0
+CC(C)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1,CHEMBL359963,0
+CC(C)c1ccc2c(c1)NC(=O)/C2=N/Nc1ccc(S(N)(=O)=O)cc1,CHEMBL271594,0
+CC(C)c1ccc2nc(N3CCN(C)CC3)nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2c1,CHEMBL2153753,0
+CC(C)c1nn(-c2c(Cl)cccc2Cl)c2nc(Cc3ccc(OCCO)cc3)[nH]c(=O)c12,CHEMBL258721,0
+CC(C)n1cc(-c2cc(-c3ccc(CN4CCOCC4)cc3)cnc2N)nn1,CHEMBL3971067,0
+CC(C)n1cnc2/c(=N/c3cccc(Cl)c3)nc(NCCO)[nH]c21,CHEMBL311228,0
+CC(C)n1cnc2c(NCc3ccccc3)nc(NCCCO)nc21,CHEMBL83980,0
+CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21,CHEMBL1241674,0
+CC(C)n1nc(-c2ccc(Br)c(O)c2)c2c(N)ncnc21,CHEMBL1241578,0
+CC(C)n1nc(-c2ccc3ncccc3c2)c2c(N)ncnc21,CHEMBL1233882,0
+CC(C)n1nc(-c2cccc(O)c2)c2c(N)ncnc21,CHEMBL1230790,0
+CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21,CHEMBL3719135,0
+CC(C)n1nc(C#Cc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c2c(N)ncnc21,CHEMBL3736320,0
+CC(C)n1nc(C#Cc2cccc3cc(-c4cccc(C(F)(F)F)c4)ncc23)c2c(N)ncnc21,CHEMBL4247506,0
+CC1(C)CC(NC(=O)c2cccc(-c3cc4nccc(Nc5cccc(O)c5)n4n3)c2)CC(C)(C)N1[O],CHEMBL1163016,0
+CC1(C)CC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(N)n2)CC(C)(C)N1,CHEMBL95502,0
+CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21,CHEMBL572881,0
+CC1(C)OCc2c(Nc3n[nH]c4ccccc34)nc(-c3cn[nH]c3)nc21,CHEMBL3758502,0
+CC1(C)c2cc(C3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21,CHEMBL1779202,0
+CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1,CHEMBL2105728,0
+CC1=C(C#N)C(c2ccc3[nH]nc(C)c3c2)C(C#N)=C(C)N1,CHEMBL4593677,0
+CC1=C(C(=O)N2CCN(C)CC2)C(C)=C(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)C1,CHEMBL2218936,0
+CC1=C(C(=O)Nc2cc(Cl)c3[nH]ncc3c2)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1,CHEMBL427058,0
+CC1=C(C(=O)Nc2ccc3[nH]nc(C)c3c2)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1,CHEMBL218720,0
+CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(Cl)c(Cl)c2)CC(=O)N1,CHEMBL374453,0
+CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2ccc(C(F)(F)F)nc2)N1,CHEMBL485598,0
+CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1,CHEMBL384073,0
+CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc3ccccc3c2)CC(=O)N1,CHEMBL441702,0
+CC1=Nc2c(Sc3ccccc3)ncnc2Sc2ccccc21,CHEMBL4061152,0
+CC1C/C(=C\c2ccc3c(c2)CCO3)C(=O)O1,CHEMBL3775111,0
+CC1C/C(=C\c2ccc3ncsc3c2)C(=O)O1,CHEMBL3775538,0
+CCC(=O)Nc1ccc(-c2c[nH]c3ncnc(N[C@H](C)c4ccccc4)c23)cc1,CHEMBL4167749,0
+CCC(=O)Nc1ccc(C)c(-c2ccc(C(=O)NCC3CC3)cc2)c1,CHEMBL517666,0
+CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,CHEMBL188762,0
+CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12,CHEMBL4522930,0
+CCCC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1,CHEMBL266325,0
+CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C,CHEMBL322333,0
+CCCCCCCCCCCCCC[C@@H]1OC[C@@H](N)[C@@H]1O,CHEMBL1819205,0
+CCCCCCCCCCCCCC[C@@H]1OC[C@H](N)[C@@H]1O,CHEMBL447577,0
+CCCCCCCCCCCCCC[C@H]1OC[C@@H](N)[C@@H]1O,CHEMBL1819204,0
+CCCCCCCCCCc1ccc2c(c1)C[C@@H](CO)OC(=O)[C@H](C(C)C)N2C,CHEMBL318971,0
+CCCCCCCCc1cccc2c1CC[C@@H](CO)NC(=O)[C@H](C(C)C)N2C,CHEMBL206866,0
+CCCCCCN1C[C@H]2C[C@@H](CO)NC(=O)[C@H](C(C)C)N(C)c3cccc1c32,CHEMBL207363,0
+CCCCCCn1c(Br)c2c3c(cccc31)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)CC2,CHEMBL255043,0
+CCCCCCn1cc2c3c(c(Cl)ccc31)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)CC2,CHEMBL400487,0
+CCCCCNC1=C(c2cn(C)c3ccccc23)C(=O)N(C)C1=O,CHEMBL365337,0
+CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12,CHEMBL75680,0
+CCCN1CCC(Oc2cc(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)c(OC)cc2Cl)CC1,CHEMBL517171,0
+CCCN1CCC(c2ccc(Nc3nc(Nc4cc(F)ccc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)CC1,CHEMBL476259,0
+CCCN1CCC=C(c2ccc(Nc3nc(Nc4ccccc4C(N)=O)c4cc[nH]c4n3)c(C)c2)C1,CHEMBL513897,0
+CCCN1CCCC(c2ccc(Nc3nc(Nc4cc(F)ccc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)C1,CHEMBL477069,0
+CCCNc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1,CHEMBL67241,0
+CCCOc1ccc(/C=C2\SC(=O)NC2=O)cc1,CHEMBL84558,0
+CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F,CHEMBL1229517,0
+CCCS(=O)(=O)Nc1cccc(Nc2ccc3ncn(C)c(=O)c3c2)c1C#N,CHEMBL3236464,0
+CCC[C@@H](NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1,CHEMBL2420565,0
+CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,CHEMBL1802728,0
+CCN(CC)CCCC(C)Nc1nc(N2Cc3ccccc3C2=O)nc2[nH]cnc12,CHEMBL5188904,0
+CCN(CC)CCCCN1c2ccccc2Oc2ccc(Cl)cc21,CHEMBL1398474,0
+CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c1C,CHEMBL13485,0
+CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C,CHEMBL535,0
+CCN(CC)CCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1,CHEMBL2206008,0
+CCN(CC)Cc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1,CHEMBL1882194,0
+CCN(CC)S(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3ccccc3)o2)c1,CHEMBL275473,0
+CCN(CC)c1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(=O)C6CC6)CC5)cn4)ncc3F)cc2s1,CHEMBL5419098,0
+CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O,CHEMBL415049,0
+CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1,CHEMBL215152,0
+CCN(Cc1ccc(C)cc1)C(=O)c1nc(-c2ccccc2Cl)c2ccccc2n1,CHEMBL3261905,0
+CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21,CHEMBL408982,0
+CCN1CC2(C1)CN(c1ccc(Nc3ncc(F)c(-c4cnn5c4[C@H](C)CCCC5)n3)nc1)C2,CHEMBL4545456,0
+CCN1CCC(C(=O)Nc2n[nH]c3nnc(-c4cccc(F)c4F)cc23)CC1,CHEMBL1909345,0
+CCN1CCC(CC(=O)Nc2n[nH]c3nc(-c4cccs4)c(Br)cc23)CC1,CHEMBL2062290,0
+CCN1CCC(CC(=O)Nc2n[nH]c3nnc(-c4cccc(F)c4F)cc23)CC1,CHEMBL2062289,0
+CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1,CHEMBL587723,0
+CCNC(=O)C#Cc1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)C)cc1)c1ccccc1,CHEMBL3699142,0
+CCNC(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1,CHEMBL512076,0
+CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C,CHEMBL86943,0
+CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1,CHEMBL1939876,0
+CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,CHEMBL607707,0
+CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,CHEMBL180022,0
+CCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCC,CHEMBL35820,0
+CCOc1ccc2c(-c3ccnc(Nc4cc(OC)cc(C(F)(F)F)c4)n3)cnn2n1,CHEMBL188426,0
+CCOc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)cnn2n1,CHEMBL183993,0
+CCOc1ccccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1,CHEMBL4776396,0
+CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1,CHEMBL460702,0
+CCOc1nc(NC(=O)Cc2cc(OC)ccc2OC)cc(N)c1C#N,CHEMBL210618,0
+CCOc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]ccc12,CHEMBL4794578,0
+CCOc1nccc2c1nc(-c1nonc1N)n2CC,CHEMBL188240,0
+CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1,CHEMBL2105759,0
+CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1,CHEMBL3991929,0
+CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4ccccc4F)c3)o2)c1,CHEMBL372474,0
+CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(C(C)=O)c3)o2)c1,CHEMBL191705,0
+CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(F)c3)o2)c1,CHEMBL179465,0
+CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(OC)c3)o2)c1,CHEMBL179311,0
+CCS(=O)(=O)c1ccc(OC)c(Nc2nccc(N(C)c3ccc4c(C)n[nH]c4c3)n2)c1,CHEMBL1909358,0
+CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1,CHEMBL3544932,0
+CC[C@@H](C)Nc1nc2ccc(-c3c(-c4ccccc4F)n[nH]c3N)cc2s1,CHEMBL404115,0
+CC[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1,CHEMBL2376153,0
+CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O,CHEMBL4802045,0
+CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1ccn(C)n1,CHEMBL2402081,0
+CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1,CHEMBL513909,0
+CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[C@H](N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C,CHEMBL1233528,0
+CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12,CHEMBL4081711,0
+CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1,CHEMBL14762,0
+CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,CHEMBL2216870,0
+CCc1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,CHEMBL1823221,0
+CCc1ccc(-c2ccc3c(c2)-c2[nH]ncc2S(=O)(=O)N3C)cc1,CHEMBL2333445,0
+CCc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(C4CCOCC4)C[C@@H]2C)C3(C)C)nc1,CHEMBL3662942,0
+CCc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1,CHEMBL428877,0
+CCc1cccc(CC)c1/C=C/c1cncc(C(=O)NC)c1,CHEMBL385426,0
+CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2,CHEMBL1236095,0
+CCc1cccc(NC(=O)Nc2ccc(Oc3ccc4nc(NC(=O)OC)[nH]c4c3)cc2)c1,CHEMBL243907,0
+CCc1ccccc1C(=O)Nc1n[nH]c2c(C)c(F)c(C3C(C#N)=C(C)N(C)C(C)=C3C#N)cc12,CHEMBL4580220,0
+CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12,CHEMBL2103840,0
+CCc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1,CHEMBL4536012,0
+CCc1nc(-c2ccc(OC)cc2)[nH]c1-c1ccncc1,CHEMBL278724,0
+CCc1nccc2c1nc(-c1nonc1N)n2CC,CHEMBL365072,0
+CCc1nn2ncccc2c1-c1ccnc(NC2CC2)n1,CHEMBL524057,0
+CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CN3CCCC3)cc21,CHEMBL1096290,0
+CCn1c(-c2nonc2N)nc2c(N3CCCC3)nccc21,CHEMBL187985,0
+CCn1c(-c2nonc2N)nc2ccc(F)cc21,CHEMBL426800,0
+CCn1c(-c2nonc2N)nc2ccccc21,CHEMBL365286,0
+CCn1c(-c2nonc2N)nc2ccncc21,CHEMBL185710,0
+CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCNCC3)c21,CHEMBL1909376,0
+CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[C@H](N)C3)c21,CHEMBL1909384,0
+CCn1c(-c2nonc2N)nc2cncc(C(=O)NCCNC)c21,CHEMBL506153,0
+CCn1c(=O)c(-c2cc[nH]n2)cc2c(C)nc(N)nc21,CHEMBL3545366,0
+CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21,CHEMBL3545215,0
+CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1,CHEMBL1090479,0
+CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21,CHEMBL367625,0
+CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCN,CHEMBL233338,0
+CN(C(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)[C@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1,CHEMBL2310935,0
+CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1,CHEMBL4564280,0
+CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1,CHEMBL3417525,0
+CN(C)C(=O)O[C@@H]1CN[C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1,CHEMBL466412,0
+CN(C)C(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1,CHEMBL517123,0
+CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1,CHEMBL3545110,0
+CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,CHEMBL1173655,0
+CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1,CHEMBL1908842,0
+CN(C)CCCn1c(-c2nonc2N)nc2cnccc21,CHEMBL191105,0
+CN(C)CCCn1cc(C2=C(c3n[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21,CHEMBL585281,0
+CN(C)CCN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)CCC1=O,CHEMBL1929238,0
+CN(C)CCNC(=O)Nc1ccc(N(C)c2ccnc(Nc3ccc(CS(C)(=O)=O)cc3)n2)cc1,CHEMBL1909362,0
+CN(C)CCNC(=O)c1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3s2)cc1,CHEMBL3758376,0
+CN(C)CCNCc1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3[nH]2)cc1F,CHEMBL4748367,0
+CN(C)CCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1,CHEMBL190984,0
+CN(C)CCOc1ccc(-c2cc(-c3ccc4c(c3)CCC4=NO)c(-c3ccncc3)o2)cc1,CHEMBL1794072,0
+CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1,CHEMBL1909414,0
+CN(C)CCOc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1,CHEMBL409525,0
+CN(C)CCn1cc(-c2cccc(O)c2)c2c(N)ncnc21,CHEMBL4159505,0
+CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2,CHEMBL605003,0
+CN(C)c1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnc2cn1,CHEMBL30432,0
+CN(C)c1cc2c(Nc3ccc4nc(Cc5ccccc5)[nH]c4c3)ncnc2cn1,CHEMBL531804,0
+CN(C)c1ccc(-c2cc3ncccc3c(NCCCCN)n2)cc1,CHEMBL282342,0
+CN(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)cc1,CHEMBL328710,0
+CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1,CHEMBL4438748,0
+CN(C)c1ccc2c(c1)/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2,CHEMBL272414,0
+CN(C)c1nc2ccc1CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2,CHEMBL392167,0
+CN(CCN)c1nc(-c2ccncc2)cc2cnccc12,CHEMBL2147540,0
+CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1,CHEMBL1822792,0
+CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12,CHEMBL28324,0
+CN(c1ccc(NC(=O)NCCN2CCOCC2)cc1)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1,CHEMBL1909361,0
+CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1,CHEMBL188381,0
+CN(c1ccccc1-c1cc(Cl)c2cnc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)nn12)S(C)(=O)=O,CHEMBL1934353,0
+CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O,CHEMBL1084546,0
+CN1C(=O)C(c2c[nH]c3ccccc23)=C(c2cn(CCCN)c3ccccc23)C1=O,CHEMBL188282,0
+CN1C(=O)[C@@H](NC(=O)c2n[nH]c3ncc(C(F)(F)C(F)(F)F)cc23)COc2ccccc21,CHEMBL4785812,0
+CN1CCC(C(=O)Nc2n[nH]c3nc(-c4ccc(O)cc4)c(Br)cc23)CC1,CHEMBL261129,0
+CN1CCC(C(=O)Nc2n[nH]c3nnc(-c4ccccc4)cc23)CC1,CHEMBL1909344,0
+CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1,CHEMBL1952329,0
+CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1,CHEMBL3402762,0
+CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1,CHEMBL2443138,0
+CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1,CHEMBL2443044,0
+CN1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(N)n2)CC1,CHEMBL95207,0
+CN1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(Nc3ccccc3)n2)CC1,CHEMBL318892,0
+CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(N(C)c4ccnc(Nc5ccc(CS(C)(=O)=O)cc5)n4)cc3)cc2)CC1,CHEMBL1909360,0
+CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)c(F)c4)ccn3)CC2)CC1,CHEMBL3039525,0
+CN1CCN(CCCOc2cccc(CC(=O)Nc3nc(-c4c[nH]c5ncccc45)cs3)c2)CC1,CHEMBL4248525,0
+CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4cccc(Cl)c4)cn32)C2CCCCC2)CC1,CHEMBL3297762,0
+CN1CCN(Cc2ccc(CNc3nc4nc5ccc(Cl)cc5cc4c(=O)[nH]3)cc2)CC1,CHEMBL4171176,0
+CN1CCN(c2cc(F)c3c(c2)nc(Cc2ccc4c(c2)OCO4)n2nc(N)nc32)CC1,CHEMBL3310151,0
+CN1CCN(c2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)CC1,CHEMBL3359895,0
+CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1,CHEMBL1983268,0
+CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2C(F)(F)F)CC1,CHEMBL468963,0
+CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4C)n3)c2)CC1,CHEMBL1933576,0
+CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4C)CCNC5=O)n3)c2)CC1,CHEMBL1933582,0
+CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1,CHEMBL522892,0
+CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1,CHEMBL4445670,0
+CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3cc(C(C)(C)C)ccc3n2)CC1,CHEMBL2153754,0
+CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO,CHEMBL3991935,0
+CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1,CHEMBL428690,0
+CN1C[C@@H]2C[C@H]1CN2c1cc(F)c(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(F)c1,CHEMBL1276179,0
+CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc3c(c2)OCCO3)C1,CHEMBL4574669,0
+CN1Cc2nccc(-c3cn(C)nc3-c3ccc(F)cc3)c2C1=O,CHEMBL5303425,0
+CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1,CHEMBL2408045,0
+CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1,CHEMBL601661,0
+CNC(=O)Oc1cc(C)c(/C=C/c2cncc(C(=O)NC)c2)c(C)c1,CHEMBL218932,0
+CNC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)c1N,CHEMBL230592,0
+CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1,CHEMBL1946170,0
+CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,CHEMBL1336,0
+CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F,CHEMBL3188267,0
+CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1,CHEMBL1088751,0
+CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1,CHEMBL3137331,0
+CNC(=O)c1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1,CHEMBL207410,0
+CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12,CHEMBL2220486,0
+CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1,CHEMBL1289926,0
+CNC(=O)c1cncc(/C=C/c2c(C)cccc2C)c1,CHEMBL218859,0
+CNC(=O)c1cncc(/C=C/c2ccccc2C)c1,CHEMBL218969,0
+CNC(=O)c1cncc(/C=C/c2ccccc2Cl)c1,CHEMBL218970,0
+CNC(=O)c1ncccc1Nc1nc(Nc2cc3c(cc2OC)CCCN3C(=O)CN(C)C)nc2[nH]ccc12,CHEMBL1895450,0
+CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2,CHEMBL564829,0
+CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nc1-2,CHEMBL597754,0
+CNCCNc1nc(-c2ccncc2)cc2cnccc12,CHEMBL2147541,0
+CNCc1ccc(-c2ncnc3[nH]cnc23)cc1,CHEMBL376388,0
+CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F,CHEMBL3264002,0
+CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(OC)c(OC)cc23)c1,CHEMBL3815093,0
+CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O,CHEMBL4763675,0
+CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1,CHEMBL53753,0
+CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)n1,CHEMBL1765781,0
+COC(=O)C[C@@]1(C)C[C@](C)(CC(C)CCCCCCc2ccccc2)OO1,CHEMBL462107,0
+COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1,CHEMBL3301612,0
+COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4cccc(Br)c4)cc3)ccc2[nH]1,CHEMBL1909370,0
+COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4cccc(C(=O)O)c4)cc3)ccc2[nH]1,CHEMBL1909373,0
+COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4ccccc4)cc3)ccc2[nH]1,CHEMBL1909371,0
+COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)cc2[nH]1,CHEMBL1909364,0
+COC(=O)Nc1nc2ccc(S(=O)(=O)c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1,CHEMBL1909367,0
+COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,CHEMBL281948,0
+COC(=O)c1ccc2c(c1)C(=Cc1cc(Br)c(O)c(Br)c1)C(=O)N2,CHEMBL1794052,0
+COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1,CHEMBL502835,0
+COC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NCC1CCNCC1,CHEMBL1928692,0
+COC(=O)c1cncc(/C=C/c2c(C)cc(O)cc2C)c1,CHEMBL220243,0
+COC(=O)c1sc(-n2cnc3cc(OC)c(OC)cc32)cc1OCc1ccccc1C(F)(F)F,CHEMBL473420,0
+COC(C(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1)c1ccccc1,CHEMBL3330401,0
+COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1,CHEMBL483321,0
+COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1,CHEMBL2180408,0
+CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1,CHEMBL402548,0
+CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,CHEMBL608533,0
+CO[C@H]1[C@@H](OC)C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)/C(C)=C/C=C/[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@@H]1C)C2=O,CHEMBL479533,0
+COc1c(C(N)=O)cc(-c2ccc(Cl)cc2)cc1-c1ccc(S(N)(=O)=O)cc1,CHEMBL268885,0
+COc1cc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc(OC)c1OC,CHEMBL383871,0
+COc1cc(/C=N/Nc2ncnc3[nH]ncc23)ccc1O,CHEMBL66004,0
+COc1cc(/C=N/Nc2ncnc3c2cnn3C(C)C)ccc1O,CHEMBL63728,0
+COc1cc(C(N)=O)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2s1,CHEMBL3759480,0
+COc1cc(C)c(C(N)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1,CHEMBL4294318,0
+COc1cc(C)c(N(C)C(=O)CN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1,CHEMBL467581,0
+COc1cc(C)c(NC(=O)CN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1,CHEMBL511765,0
+COc1cc(C)c(S(C)(=O)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1,CHEMBL4289040,0
+COc1cc(C)c(S(N)(=O)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1,CHEMBL4283739,0
+COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1,CHEMBL4474690,0
+COc1cc(C=NNc2ncnc3c2cnn3-c2ccccc2)ccc1O,CHEMBL1789961,0
+COc1cc(C=NNc2ncnc3c2cnn3Cc2ccccc2)ccc1O,CHEMBL1789962,0
+COc1cc(CCc2cc(NC(=O)c3ccc(N4CC(C)NC(C)C4)cc3)n[nH]2)cc(OC)c1,CHEMBL3184679,0
+COc1cc(CO)ccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1,CHEMBL3759559,0
+COc1cc(CO)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2s1,CHEMBL3758682,0
+COc1cc(CO)ccc1-c1cc2c(Nc3ccccc3)ncnc2s1,CHEMBL3758768,0
+COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1,CHEMBL1236682,0
+COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccc(F)cc2C(N)=O)c2cc[nH]c2n1,CHEMBL458865,0
+COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cccc(F)c2C(=O)O)c2cc[nH]c2n1,CHEMBL514261,0
+COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cccc3ncccc23)c2cc[nH]c2n1,CHEMBL458438,0
+COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl,CHEMBL288441,0
+COc1cc(Nc2nc(NCc3ccc(/C=C/C(=O)O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1,CHEMBL511829,0
+COc1cc(Nc2nc(NCc3ccccc3)n3ccnc3c2C(N)=O)cc(OC)c1,CHEMBL520608,0
+COc1cc(Nc2ncc(-c3ccccc3)o2)cc(OC)c1OC,CHEMBL443563,0
+COc1cc(Nc2ncc3c(C)nc(-c4cccc(C(F)(F)F)c4)n3n2)cc(OC)c1OC,CHEMBL520037,0
+COc1cc(Nc2ncc3c(C)nc(-c4cccc(Oc5ccccc5)c4)n3n2)cc(OC)c1OC,CHEMBL519881,0
+COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O,CHEMBL483158,0
+COc1cc(Nc2nccc(Nc3ccc4c(C)n[nH]c4c3)n2)cc(OC)c1OC,CHEMBL479079,0
+COc1cc(Nc2nn3c(N[C@H](CO)Cc4ccccc4)cc(C4CC4)nc3c2C(N)=O)cc(OC)c1,CHEMBL260861,0
+COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)O)c2)c(OC)c1,CHEMBL1241855,0
+COc1cc(OC)c(/C=C2/C(=O)Nc3ccc(Cl)cc32)c(OC)c1,CHEMBL1086939,0
+COc1cc(OC)c(/C=C2\C(=O)Nc3ccccc32)c(OC)c1,CHEMBL404941,0
+COc1cc(OC)c(C=C2C(=O)Nc3ccccc32)c(OC)c1,CHEMBL576349,0
+COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC,CHEMBL283120,0
+COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1,CHEMBL124660,0
+COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC[C@@H]1C[C@@H]2CN(C)C[C@@H]2C1,CHEMBL3544983,0
+COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1,CHEMBL595143,0
+COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3F)ncnc2cc1OCCCN1CCN(C)CC1,CHEMBL604483,0
+COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1,CHEMBL1230609,0
+COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1,CHEMBL491473,0
+COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN1CCN(C(C)C)CC1)CC2,CHEMBL505915,0
+COc1cc2c(cc1Nc1nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CCC2,CHEMBL456252,0
+COc1cc2c(cc1Nc1nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CCC2(C)C,CHEMBL463931,0
+COc1cc2c(cc1OC)-c1n[nH]c(Nc3cccc(F)c3)c1C2,CHEMBL120077,0
+COc1cc2ncc(-c3ccccc3)nc2cc1OC,CHEMBL71191,0
+COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O,CHEMBL1289601,0
+COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC,CHEMBL1289494,0
+COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)c4ccccc4C)cc3)c2cc1OC,CHEMBL2218930,0
+COc1cc2ncn(-c3cc(OCCc4ccccc4)c(C(N)=O)s3)c2cc1OC,CHEMBL473629,0
+COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(=O)N(C)C)s3)c2cc1OC,CHEMBL482326,0
+COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(C)=O)s3)c2cc1OC,CHEMBL471789,0
+COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC,CHEMBL514499,0
+COc1cc2ncn(-c3cc(OCc4ccccc4Cl)c(C(N)=O)s3)c2cc1OC,CHEMBL514162,0
+COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C#N)s3)c2cc1OC,CHEMBL373751,0
+COc1cc2ncn(-c3cc(OCc4cccs4)c(C(N)=O)s3)c2cc1OC,CHEMBL480382,0
+COc1cc2ncn(-c3cc(O[C@@H](C)c4ccccc4Cl)c(C(N)=O)s3)c2cc1OC,CHEMBL521806,0
+COc1cc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(C(N)=O)s3)c2cc1OC,CHEMBL222419,0
+COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC,CHEMBL102346,0
+COc1cc2ncnc(Nc3ccc(C)c(O)c3)c2cc1OC,CHEMBL1909357,0
+COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1,CHEMBL2110732,0
+COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,CHEMBL939,0
+COc1cc2ncnc(Nc3ccc(NC(=O)c4ccccc4)cc3)c2cc1OC,CHEMBL382590,0
+COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC,CHEMBL405130,0
+COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC,CHEMBL97771,0
+COc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1OC,CHEMBL1909380,0
+COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC,CHEMBL7917,0
+COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC,CHEMBL2029988,0
+COc1cc2ncnc3c2cc1OCCCCCN(C)Cc1ccc(Br)cc1N3,CHEMBL3109738,0
+COc1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1,CHEMBL202891,0
+COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cn1,CHEMBL1234354,0
+COc1ccc(-c2cc3c(N)ncnc3o2)cc1,CHEMBL373073,0
+COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO,CHEMBL1801204,0
+COc1ccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3n2)cc1,CHEMBL408732,0
+COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1,CHEMBL3218578,0
+COc1ccc(-c2ccncc2)cc1C(N)=O,CHEMBL231013,0
+COc1ccc(-c2cnc3c(-c4ccsc4)cnn3c2)cc1,CHEMBL92461,0
+COc1ccc(-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2)cc1OC,CHEMBL492251,0
+COc1ccc(-c2coc3ncnc(N)c23)cc1,CHEMBL196022,0
+COc1ccc(-c2nn(C3CCC3)c3ncnc(N)c23)cc1OC,CHEMBL1233881,0
+COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1,CHEMBL188257,0
+COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)cc1,CHEMBL186213,0
+COc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)c(OC)c1OC,CHEMBL1086796,0
+COc1ccc(/C=C2/SC(=S)NC2=O)cc1,CHEMBL3775949,0
+COc1ccc(/C=C2\CC(=O)NC2=O)cc1,CHEMBL571292,0
+COc1ccc(/C=C2\CCCOC2=O)cc1,CHEMBL3774736,0
+COc1ccc(/C=C2\CCOC2=O)cc1,CHEMBL1612487,0
+COc1ccc(/C=C2\NC(=O)NC2=O)cc1,CHEMBL38043,0
+COc1ccc(/C=C2\NC(=O)SC2=O)cc1,CHEMBL3774667,0
+COc1ccc(C(=O)NCCN(C)C)cc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1,CHEMBL3758582,0
+COc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2CCN(CC4CCOCC4)C[C@@H]2C)C3(C)C)nc1,CHEMBL3942662,0
+COc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(C4CCOCC4)C[C@@H]2C)C3(C)C)nc1,CHEMBL3662946,0
+COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1OC,CHEMBL210833,0
+COc1ccc(C(N)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1,CHEMBL4282644,0
+COc1ccc(C2=C(N3CCc4ccccc43)C(=O)NC2=O)cc1,CHEMBL347580,0
+COc1ccc(C=C(C#N)C#N)cc1,CHEMBL77456,0
+COc1ccc(CCN2CCC(Nc3nc4nc5ccc(C)cc5nc4c(=O)[nH]3)CC2)cc1,CHEMBL4167512,0
+COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,CHEMBL259850,0
+COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1,CHEMBL80713,0
+COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1,CHEMBL261849,0
+COc1ccc(Cl)cc1NC(=O)Nc1cc(C)nc2ccccc12,CHEMBL439259,0
+COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N,CHEMBL384304,0
+COc1ccc(N2C(=O)COc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)cc1,CHEMBL4528675,0
+COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2,CHEMBL1094408,0
+COc1ccc(Nc2ncc(-c3ccccc3)o2)cc1OC,CHEMBL1794060,0
+COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12,CHEMBL1331734,0
+COc1ccc(S(=O)(=O)N(C(C)=O)c2ccccc2/C=C/c2cc[n+]([O-])cc2)cc1,CHEMBL3991927,0
+COc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1,CHEMBL155333,0
+COc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1,CHEMBL4287097,0
+COc1ccc(S(N)(=O)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1,CHEMBL4278211,0
+COc1ccc2[nH]c3c4[nH]c5ccc(OC)cc5c4c4c(c3c2c1)C(=O)NC4=O,CHEMBL1956068,0
+COc1ccc2c(-c3ccnc(Nc4cccc(OC(F)(F)F)c4)n3)cnn2n1,CHEMBL365248,0
+COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1,CHEMBL496102,0
+COc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2,CHEMBL258805,0
+COc1ccc2c(c1)[nH]c1c(C)nccc12,CHEMBL269538,0
+COc1ccc2c(c1)c(C1=C(c3c[nH]c4ccccc34)C(=O)NC1=O)cn2CCCN(C)C,CHEMBL261491,0
+COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC,CHEMBL13045,0
+COc1ccc2c3ccnc(C(F)(F)F)c3n(CCCCN)c2c1,CHEMBL2012574,0
+COc1ccc2cc(-c3c(-c4ccncc4)nc(-c4ccc(S(C)(=O)=O)cc4C)n3C)ccc2c1,CHEMBL237571,0
+COc1ccc2cc(-c3c(-c4ccncc4)nc(-c4ccc([S+](C)[O-])cc4)n3C)ccc2c1,CHEMBL399410,0
+COc1ccc2cc(-c3n[nH]c4cccnc34)[nH]c2c1,CHEMBL1288582,0
+COc1ccc2nc3nc(NCc4ccc(CN5CCN(C)CC5)cc4)[nH]c(=O)c3nc2c1,CHEMBL4171939,0
+COc1ccc2ncn(-c3cc(O[C@H](C)c4ccccc4C(F)(F)F)c(C(N)=O)s3)c2c1,CHEMBL522709,0
+COc1ccc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(C(N)=O)s3)c2c1,CHEMBL493326,0
+COc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1,CHEMBL1909411,0
+COc1ccc2sc3c(c2c1)SCCCNC3=O,CHEMBL1672574,0
+COc1ccc2sc3c(c2c1)SCCNC3=O,CHEMBL319170,0
+COc1cccc(-c2c[nH]c3c(N/N=C/c4ccncc4)ncnc23)c1,CHEMBL206010,0
+COc1cccc(-c2cc(=O)c3ccccc3o2)c1N,CHEMBL35482,0
+COc1cccc(-n2cnc3c(N/N=C/c4ccncc4)ncnc32)c1,CHEMBL204934,0
+COc1cccc(-n2nc(C)c3c(N/N=C(\C)c4ccncc4)ncnc32)c1,CHEMBL442363,0
+COc1cccc(-n2ncc3c(N/N=C/c4ccc(C(=O)NCCN(C)C)cc4)ncnc32)c1,CHEMBL1909383,0
+COc1cccc(-n2ncc3c(N/N=C/c4ccc(C)cc4)ncnc32)c1,CHEMBL303687,0
+COc1cccc(-n2ncc3c(N/N=C/c4ccc(F)cc4)ncnc32)c1,CHEMBL65884,0
+COc1cccc(-n2ncc3c(N/N=C/c4ccc(S(C)(=O)=O)cc4)ncnc32)c1,CHEMBL66292,0
+COc1cccc(-n2ncc3c(N/N=C/c4cccc(F)c4)ncnc32)c1,CHEMBL69757,0
+COc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1,CHEMBL306865,0
+COc1cccc(COc2cc(-n3cnc4ccccc43)sc2C(N)=O)c1,CHEMBL516248,0
+COc1cccc(Cn2ncc3ccc(-c4cn[nH]c4)cc3c2=O)c1,CHEMBL4744858,0
+COc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1,CHEMBL187081,0
+COc1ccccc1-c1cc(/C=C2\C(=O)Nc3ncc(Br)cc32)cc(Br)c1O,CHEMBL176857,0
+COc1ccccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1,CHEMBL4783569,0
+COc1ccccc1/C=C1/C(=O)Nc2ccccc21,CHEMBL444673,0
+COc1ccccc1C1=C(Nc2ccccc2)C(=O)NC1=O,CHEMBL156263,0
+COc1ccccc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1,CHEMBL1254209,0
+COc1ccccc1Nc1ncc(-c2ccccc2)o1,CHEMBL1794062,0
+COc1ccccc1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1,CHEMBL417804,0
+COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,CHEMBL1236962,0
+COc1ncc2sc3c(c2n1)SCCNC3=O,CHEMBL1672575,0
+COc1nccc(-c2c(-c3ccc(F)cc3)ncn2[C@H]2CC[C@H](O)CC2)n1,CHEMBL97162,0
+COn1cc2c3c(cccc31)[C@@H]1C=C(C)CN(C)[C@@H]1C2,CHEMBL435240,0
+CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c3c2)o1,CHEMBL1909385,0
+CS(=O)(=O)CCNCc1coc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c3c2)c1,CHEMBL1909386,0
+CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1,CHEMBL521851,0
+CS(=O)(=O)Nc1ccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)cc1,CHEMBL102936,0
+CS(=O)(=O)Nc1ccc(N/C=C2\C(=O)Nc3ccccc32)cc1,CHEMBL1794058,0
+CS(=O)(=O)Nc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1,CHEMBL103080,0
+CS(=O)(=O)c1ccc(-c2ccc3c(NC4CCC4)c(C(N)=O)nnc3c2)cc1,CHEMBL2333129,0
+CS(=O)(=O)c1ccc(-n2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)cc1,CHEMBL4207014,0
+CS(=O)(=O)c1ccc(CNCc2cc(C(=O)O)c(Nc3ccc(I)cc3F)c(F)c2F)cc1,CHEMBL465465,0
+CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@@H]2F,CHEMBL4585668,0
+CS(=O)(=O)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1,CHEMBL418348,0
+C[C@@H](N)[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1,CHEMBL559147,0
+C[C@@H](NC(=O)c1c[nH]c2ncc(-c3cn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1,CHEMBL2376143,0
+C[C@@H](NC(=O)c1c[nH]c2ncc(-c3ncn4cc(F)cc(F)c34)nc12)C(=O)N1CC(C#N)C1,CHEMBL2376158,0
+C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)cc(F)c34)nc12)C(=O)N1CC(C#N)C1,CHEMBL2376152,0
+C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1,CHEMBL2376144,0
+C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CC(C#N)C1,CHEMBL2325894,0
+C[C@@H](NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1,CHEMBL2420556,0
+C[C@@H](Nc1c(C#N)cnc2cc(-c3ccc(-n4ccoc4=O)cc3)ccc12)C1CC1,CHEMBL2347818,0
+C[C@@H](Nc1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12)C1CC1,CHEMBL2333128,0
+C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12,CHEMBL3408248,0
+C[C@@H](Nc1ncnc2oc(-c3ccc(NCCN(C)C)cc3)cc12)c1ccccc1,CHEMBL3901622,0
+C[C@@H](Nc1ncnc2oc(-c3ccc(NCCN4CCCCC4)cc3)cc12)c1ccccc1,CHEMBL3891846,0
+C[C@@H](Nc1ncnc2sc(-c3ccccc3C(N)=O)cc12)c1ccccc1,CHEMBL3759085,0
+C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,CHEMBL601719,0
+C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F,CHEMBL1908394,0
+C[C@@H](Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl,CHEMBL1794070,0
+C[C@@H](Oc1cc(-n2cnc3ccc(OCC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl,CHEMBL1794069,0
+C[C@@H](Oc1cc(-n2cnc3ccc(OC[C@@H](O)CO)cc32)sc1C(N)=O)c1ccccc1Cl,CHEMBL1794067,0
+C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl,CHEMBL2376648,0
+C[C@@H](Oc1ccc2ncc(/C=C/C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl,CHEMBL602471,0
+C[C@@H](Oc1ccc2ncc(C3CC3C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl,CHEMBL602472,0
+C[C@@H](Oc1ccc2ncccc2c1)c1c(Cl)ccc(F)c1Cl,CHEMBL600795,0
+C[C@@H](c1ccc2ncccc2c1)c1nnc2sc(-c3cnn(C)c3)nn12,CHEMBL4791034,0
+C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21,CHEMBL3334567,0
+C[C@@H](c1ccccc1)n1nnc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c21,CHEMBL4472294,0
+C[C@@H]1CC(=O)Nc2ncnc(N3CCC(c4nc(C(F)(F)F)cn4CCN4CCCC4)CC3)c21,CHEMBL4129817,0
+C[C@@H]1CC(=O)Nc2ncnc(N3CCC(c4nc(C5CCOCC5)cn4CCN4CCCC4)CC3)c21,CHEMBL4126067,0
+C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12,CHEMBL221959,0
+C[C@@H]1CN(C(=O)N2Cc3c(NC(=O)c4ccc(C#N)cn4)n[nH]c3C2(C)C)[C@@H](C)CN1CC1CCOCC1,CHEMBL3667492,0
+C[C@@H]1CN(C(=O)N2Cc3c(NC(=O)c4ccc(Cl)cn4)n[nH]c3C2(C)C)[C@@H](C)CN1C1CCOCC1,CHEMBL3667487,0
+C[C@@H]1CN(C(=O)N2Cc3c(NC(=O)c4ccc(F)cn4)n[nH]c3C2(C)C)[C@@H](C)CN1C1CCOCC1,CHEMBL3662854,0
+C[C@@H]1CN(C(=O)N2Cc3c(NC(=O)c4ccc(N5CCOCC5)cn4)n[nH]c3C2(C)C)[C@@H](C)CN1C1CCOCC1,CHEMBL3662943,0
+C[C@@H]1CN(C(=O)N2Cc3c(NC(=O)c4ccccn4)n[nH]c3C2(C)C)[C@@H](C)CN1CC1CCOC1,CHEMBL3662852,0
+C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl,CHEMBL514201,0
+C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1,CHEMBL4098877,0
+C[C@@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1,CHEMBL2103842,0
+C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C,CHEMBL4634634,0
+C[C@@H]1C[C@H]2CN1CCn1nc3c(cccc3c1O)-c1nc3c(cccc3nc1O)O2,CHEMBL215803,0
+C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1,CHEMBL575448,0
+C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N,CHEMBL1928705,0
+C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)C,CHEMBL2325903,0
+C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)C#N,CHEMBL2325906,0
+C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)O,CHEMBL2325904,0
+C[C@H](NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1,CHEMBL2420560,0
+C[C@H](O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1,CHEMBL4594444,0
+C[C@H](c1ccccc1)N1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C,CHEMBL3798011,0
+C[C@H]1CN(CC2CCOCC2)CCN1C(=O)N1Cc2c(NC(=O)c3cccc(F)c3)n[nH]c2C1(C)C,CHEMBL3954093,0
+C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12,CHEMBL3426621,0
+C[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23,CHEMBL1834323,0
+C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1,CHEMBL1091644,0
+C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O,CHEMBL603469,0
+Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1,CHEMBL1721885,0
+Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O,CHEMBL274654,0
+Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1cc2ccccc2s1,CHEMBL3746293,0
+Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F,CHEMBL2333365,0
+Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F,CHEMBL3188551,0
+Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1,CHEMBL1088752,0
+Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCCC4)cc23)ccc2[nH]ccc12,CHEMBL477817,0
+Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12,CHEMBL467069,0
+Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC[C@@H](N)C2)ccc2[nH]ccc12,CHEMBL606245,0
+Cc1c(Nc2c(C#N)cncc2/C=C/CN2CCNCC2)ccc2[nH]ccc12,CHEMBL593619,0
+Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)ccc2[nH]ccc12,CHEMBL1080994,0
+Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1Cc1ccccn1,CHEMBL1276946,0
+Cc1c2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2nn1C,CHEMBL1909359,0
+Cc1c[nH]c2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(F)cc4)CC3)c12,CHEMBL1257282,0
+Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12,CHEMBL400402,0
+Cc1cc(-c2ccccn2)cc(C)c1/C=C/c1cncc(-c2nn[nH]n2)c1,CHEMBL1909354,0
+Cc1cc(-c2ccco2)cc(C)c1/C=C/c1cncc(-c2nn[nH]n2)c1,CHEMBL1909353,0
+Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(Oc4ccccc4)nc23)ccc1C(=O)NC1CC1,CHEMBL3819210,0
+Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O,CHEMBL3182621,0
+Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1,CHEMBL2180604,0
+Cc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2CCN(CC4CCOCC4)C[C@@H]2C)C3(C)C)n(C)n1,CHEMBL3941605,0
+Cc1cc(C(=O)OC2CCCC2NC(=O)c2ccc(O)cc2)cc(C)c1C(=O)c1c(O)cccc1C(=O)O,CHEMBL87075,0
+Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1,CHEMBL276711,0
+Cc1cc(C)c(CNc2nc(Cl)nc3c2ncn3C2CCCC2)c(=O)[nH]1,CHEMBL4557538,0
+Cc1cc(Cl)cc2c1NC(=O)C2=NNc1ccc(S(N)(=O)=O)cc1,CHEMBL1909397,0
+Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1,CHEMBL482968,0
+Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1,CHEMBL572878,0
+Cc1cc(Nc2nc(-c3ccccc3)nc3ccccc23)n[nH]1,CHEMBL359482,0
+Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)[nH]n1,CHEMBL1231124,0
+Cc1cc(O)cc(C)c1/C=C/c1cncc(-c2nn[nH]n2)c1,CHEMBL1909352,0
+Cc1cc(O)cc(C)c1/C=C/c1cncc(C(=O)N(C)C)c1,CHEMBL220244,0
+Cc1cc(O)cc(C)c1/C=C/c1cncc(C(=O)OC(C)(C)C)c1,CHEMBL374060,0
+Cc1cc(O)cc(C)c1/C=C/c1cncc(C(N)=O)c1,CHEMBL218088,0
+Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cnc(CO)cn1,CHEMBL1081678,0
+Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(CN(C)C)cc1,CHEMBL1078665,0
+Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1,CHEMBL2165191,0
+Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1,CHEMBL377300,0
+Cc1cc2nc(NCCCO)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C,CHEMBL374350,0
+Cc1ccc(-c2cc3c(NC(=O)C4CC4)ncnc3o2)cc1,CHEMBL182283,0
+Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cn1,CHEMBL1231206,0
+Cc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)[C@H](C)O)CC2)c(=O)n4C)cn1,CHEMBL2331664,0
+Cc1ccc(C(=O)NC(C)C)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL477979,0
+Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL478649,0
+Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2[nH]ncc2c1,CHEMBL495902,0
+Cc1ccc(C(=O)NC2CCC2)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL517507,0
+Cc1ccc(C(=O)NC2CCCCC2)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL477978,0
+Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,CHEMBL1171837,0
+Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1,CHEMBL3545307,0
+Cc1ccc(C(=O)Nc2ccon2)cc1NC(=O)c1cnn(-c2ccccc2F)c1N,CHEMBL1290746,0
+Cc1ccc(F)c(C(=O)n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2C)c1F,CHEMBL363607,0
+Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1,CHEMBL223360,0
+Cc1ccc(NC(=O)CC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL516908,0
+Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,CHEMBL941,0
+Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1,CHEMBL206834,0
+Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL476351,0
+Cc1ccc(NC(=O)c2ccoc2)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL477583,0
+Cc1ccc(NC2=CC(=O)c3sc(C)nc3C2=O)cc1,CHEMBL290904,0
+Cc1ccc(Nc2ccnc(Nc3cccc(C(N)=O)c3)n2)cc1O,CHEMBL1909381,0
+Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,CHEMBL477772,0
+Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1,CHEMBL249097,0
+Cc1ccc(O)cc1Nc1ccnc2cc(-c3ccccn3)ccc12,CHEMBL581096,0
+Cc1ccc(O)cc1Nc1ccnc2ccc(S(C)(=O)=O)cc12,CHEMBL237347,0
+Cc1ccc(S(=O)(=O)/C=C/C#N)cc1,CHEMBL403183,0
+Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3nsnc3c2)cc1,CHEMBL3218575,0
+Cc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c(-c3ccc(C(F)(F)F)cc3)nn2n1,CHEMBL188247,0
+Cc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)c(-c3ccccc3)nn2n1,CHEMBL434729,0
+Cc1ccc2c(-c3ccnc(Nc4ccccc4)n3)c(-c3ccc(F)cc3)nn2n1,CHEMBL189459,0
+Cc1ccc2nc3nc(NCc4ccc(CN5CCN(C)CC5)cc4)[nH]c(=O)c3cc2c1,CHEMBL4163273,0
+Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3c(c2)OCO3)n1,CHEMBL226838,0
+Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(N)=O)cc24)CCC3)n1,CHEMBL2364611,0
+Cc1cccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2CCN(CC4CCOCC4)C[C@@H]2C)C3(C)C)c1,CHEMBL3915428,0
+Cc1cccc(Nc2ncc(-c3ccccc3)o2)c1,CHEMBL192417,0
+Cc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1C,CHEMBL1909400,0
+Cc1cccc2c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)nc(N3CCN(C)CC3)nc12,CHEMBL2151406,0
+Cc1cccc2c1NC(=O)/C2=N\Nc1ccc(S(N)(=O)=O)cc1,CHEMBL1909398,0
+Cc1cccc2nc(Cn3cnc4ccccc43)cc(=O)n12,CHEMBL2386917,0
+Cc1ccn(-c2ccc(-c3ncco3)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1,CHEMBL525893,0
+Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O,CHEMBL129,0
+Cc1cnc(-c2cc(Cl)ccc2F)cc1-n1c(=O)n(CC(N)=O)c2cnccc21,CHEMBL4564126,0
+Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1,CHEMBL3039517,0
+Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1,CHEMBL583042,0
+Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,CHEMBL1287853,0
+Cc1cnccc1-c1cc2cnccc2c(NCC(C)(C)N)n1,CHEMBL2147552,0
+Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12,CHEMBL379300,0
+Cc1nc(-c2ccccc2)n2nc(NCCCN3CCOCC3)ncc12,CHEMBL486124,0
+Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1,CHEMBL2206921,0
+Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1,CHEMBL482967,0
+Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1,CHEMBL2396661,0
+Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,CHEMBL5416410,0
+Cc1nc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2o1,CHEMBL3991933,0
+Cc1nc2cc3nc(-c4cccs4)cnc3cc2n1C,CHEMBL2218927,0
+Cc1nc2ccc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2[nH]1,CHEMBL3907479,0
+Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C,CHEMBL488436,0
+Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1cccc(S(=O)(=O)N2CCN(C)CC2)c1,CHEMBL1080995,0
+Cc1nn(C)c2cc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccc12,CHEMBL1794073,0
+Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCc4ccc(Cl)cc4)cc3)c2)o1,CHEMBL402108,0
+Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)Nc4cccc(C#N)c4)cc3)c2)o1,CHEMBL270164,0
+Cc1nnc(-c2cccc(-c3ccc(C(=O)NCC4CC4)cc3)c2)o1,CHEMBL257113,0
+ClC/C=C/C[N+]12CN3CN(CN(C3)C1)C2,CHEMBL4438024,0
+Clc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccccc3)n2)cc1,CHEMBL189148,0
+Clc1ccc(C2(c3ccc(-c4ncnc5[nH]cnc45)cc3)CCNCC2)cc1,CHEMBL228133,0
+Clc1ccc(CNc2nccc(-c3cnn4ncccc34)n2)cc1,CHEMBL513330,0
+Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,CHEMBL101253,0
+Clc1cccc(Nc2cncc(-c3cncc(NCCCc4cccnc4)c3)n2)c1,CHEMBL188502,0
+Clc1cccc(Nc2cncc(-c3cncc(NCCCn4cncn4)c3)n2)c1,CHEMBL372657,0
+Cn1c(-c2nonc2N)nc2cnccc21,CHEMBL188048,0
+Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21,CHEMBL1615025,0
+Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21,CHEMBL3745885,0
+Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21,CHEMBL1879463,0
+Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CCOCC5)cc34)cc2)cn1,CHEMBL3774885,0
+Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CC[C@@H](O)C5)cc34)cc2)cn1,CHEMBL3775317,0
+Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3[nH]ncc23)CC1,CHEMBL3545076,0
+Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1,CHEMBL2133806,0
+Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1,CHEMBL1236107,0
+Cn1cc(-c2cccc(-c3cnc(N)c(C(=O)N[C@H]4C5CC6CC4C[C@@](O)(C6)C5)n3)c2)cn1,CHEMBL2018022,0
+Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1,CHEMBL2323775,0
+Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1,CHEMBL2386889,0
+Cn1cc(-c2n[nH]c3ccc(NCc4cc(F)ccc4S(C)(=O)=O)cc23)cn1,CHEMBL4555442,0
+Cn1cc(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)c2ccccc21,CHEMBL104279,0
+Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21,CHEMBL102714,0
+Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21,CHEMBL6291,0
+Cn1cc(C2=Nc3cc(NC(=O)C(N)C4CCCCC4)cc4c3C2=CNNC4=O)cn1,CHEMBL3545137,0
+Cn1cc(C=C2C(=O)Nc3cccnc32)c2ccccc21,CHEMBL1516890,0
+Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1,CHEMBL4777342,0
+Cn1ccc2ccc3c4[nH]c5c(CCCN[C@H]6CC[C@H](O)CC6)cccc5c4c4c(c3c21)C(=O)NC4=O,CHEMBL307152,0
+Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21,CHEMBL1614701,0
+Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21,CHEMBL3187723,0
+Cn1cnc2cc3c(Nc4cccc(Br)c4)ncnc3cc21,CHEMBL174426,0
+Cn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21,CHEMBL1234815,0
+Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@@H](C(=O)N4CC(C#N)C4)C4CC4)c3n2)c2ccc(Cl)cc21,CHEMBL2376154,0
+Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cc2ccncc2)cc1,CHEMBL288812,0
+Cn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C(=O)c4ccccc4)CC3)ncc1CC2,CHEMBL599428,0
+Cn1nc2c3c(cccc31)C(=O)c1ccccc1-2,CHEMBL1802485,0
+Cn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1,CHEMBL3544964,0
+Cn1sc(=O)n(Cc2ccccc2)c1=O,CHEMBL284861,0
+FC(F)(F)CNc1nccc(-c2cnn3ncccc23)n1,CHEMBL446024,0
+FC(F)(F)c1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1,CHEMBL185939,0
+FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1,CHEMBL3813873,0
+FC(F)(F)c1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)c1,CHEMBL362155,0
+Fc1ccc(-c2c(-c3ccncc3)nc3n2CCS3)cc1,CHEMBL266707,0
+Fc1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1,CHEMBL381948,0
+Fc1ccc(-c2nc3n(c2-c2ccncc2)CCS3)cc1,CHEMBL1909406,0
+Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccc(Cl)cc3)n2)cc1,CHEMBL275168,0
+Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccc(F)c(F)c3)n2)cc1,CHEMBL1785004,0
+Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccc4c(c3)OCO4)n2)cc1,CHEMBL273611,0
+Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3cccc(C(F)(F)F)c3)n2)cc1,CHEMBL275666,0
+Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3cccc(F)c3)n2)cc1,CHEMBL14014,0
+Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccccc3)n2)cc1,CHEMBL275798,0
+Fc1ccc(-c2ncn(CCCN3CCOCC3)c2-c2ccncc2)cc1,CHEMBL14112,0
+Fc1ccc(-c2nn3ccccc3c2-c2ccncc2)cc1,CHEMBL485745,0
+Fc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1,CHEMBL365297,0
+Fc1ccc(Nc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)nn4ncccc34)n2)cc1F,CHEMBL188784,0
+Fc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1,CHEMBL269450,0
+Ic1cccc(CSc2nnc(-c3ccncc3)o2)c1,CHEMBL288064,0
+N#C/C(=C(/N)SC1C=CC=CC1)c1cccc(C(O)c2ccncc2)c1,CHEMBL2218939,0
+N#C/C(=C(\N)Sc1ccc(N)cc1)c1ccccc1C(F)(F)F,CHEMBL2218940,0
+N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1,CHEMBL191384,0
+N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1,CHEMBL56543,0
+N#CC(C#N)=C(N)/C(C#N)=C/c1ccc(O)cc1,CHEMBL76589,0
+N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1,CHEMBL3186534,0
+N#CCCc1ccc2c(c1)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2,CHEMBL260138,0
+N#CCCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3,CHEMBL292746,0
+N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1,CHEMBL1078178,0
+N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1,CHEMBL1789941,0
+N#CN[C@H]1CCc2ccc(-c3ncnc4[nH]cc(-c5cccc(CO)c5)c34)cc21,CHEMBL4292341,0
+N#Cc1c(NC(=O)CN2CCOCC2)sc2c1CCCC2,CHEMBL1909342,0
+N#Cc1c(NC(=O)c2ccc(F)c3ccccc23)sc2c1CCCC2,CHEMBL233002,0
+N#Cc1c(NC(=O)c2ccc(F)cc2)sc2c1CCCC2,CHEMBL397570,0
+N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCC2,CHEMBL233001,0
+N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCN2C(=O)C1CC1,CHEMBL232601,0
+N#Cc1c(NC(=O)c2ccccc2)sc2c1CCCC2,CHEMBL233000,0
+N#Cc1c(NC(=O)c2ccccc2F)sc2c1CCCC2,CHEMBL234838,0
+N#Cc1ccc(-c2cnc3[nH]cc(NC(=O)c4cccnc4)c3c2)cc1,CHEMBL516312,0
+N#Cc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1,CHEMBL13972,0
+N#Cc1ccc2c(-c3ccnc(NC4CC4)n3)c(-c3ccc(F)cc3)nn2c1,CHEMBL1885746,0
+N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1,CHEMBL3393348,0
+N#Cc1cccc(Nc2ncc(-c3ccccc3)o2)c1,CHEMBL1794061,0
+N#Cc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1,CHEMBL495696,0
+N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)n(C3CCCC3)n2)c1,CHEMBL3629013,0
+N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1,CHEMBL200381,0
+N/C(=N\[N+](=O)[O-])N/N=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1,CHEMBL221271,0
+N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1,CHEMBL1774204,0
+N=C1NC(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1,CHEMBL4455512,0
+NC(=O)CCc1ccccc1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1,CHEMBL1785003,0
+NC(=O)Cc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1,CHEMBL1086795,0
+NC(=O)Cc1ccccc1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1,CHEMBL1785002,0
+NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1,CHEMBL2041933,0
+NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(N)=O,CHEMBL257167,0
+NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCCN1CCCC1,CHEMBL253969,0
+NC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccncc2)c1N,CHEMBL231623,0
+NC(=O)c1cc(-c2ccncc2)cc(-c2ccccc2)c1N,CHEMBL230911,0
+NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2,CHEMBL3606021,0
+NC(=O)c1ccc(-c2cc(C(N)=O)c(N)c(-c3ccc(S(N)(=O)=O)cc3)c2)cc1,CHEMBL514582,0
+NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCCO4)c(-c3ccccn3)[nH]2)cc1,CHEMBL410456,0
+NC(=O)c1ccc(-c2nc(-c3ccccn3)c(-c3ccc4c(c3)OCO4)[nH]2)cc1,CHEMBL1909378,0
+NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F,CHEMBL1090090,0
+NC(=O)c1ccc(Nc2cc(-c3ccc(F)cc3)[nH]n2)cc1,CHEMBL511337,0
+NC(=O)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1,CHEMBL275724,0
+NC(=O)c1ccc2[nH]c(-c3ccc(Oc4ccc(Cl)cc4)cc3)nc2c1,CHEMBL179583,0
+NC(=O)c1ccc2c(-c3ccnc(NCCCO)n3)c(-c3ccc(F)cc3)nn2c1,CHEMBL1909404,0
+NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1,CHEMBL2420587,0
+NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1,CHEMBL483847,0
+NC(=O)c1cccc(Nc2nccc(Nc3cccc(F)c3)n2)c1,CHEMBL1909382,0
+NC(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1,CHEMBL251549,0
+NC(=O)c1sc(-n2cnc3cc(C(F)(F)F)ccc32)cc1OCc1ccccc1Br,CHEMBL480371,0
+NC(=O)c1sc(-n2cnc3ccc(C(F)(F)F)cc32)cc1OCc1ccccc1Br,CHEMBL481510,0
+NC(=O)c1sc(-n2cnc3ccccc32)cc1OCc1ccccc1Br,CHEMBL518953,0
+NC(=O)c1sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[n+]1[O-],CHEMBL476124,0
+NC(CNc1nc(-c2ccncc2)cc2cnccc12)Cc1ccccc1,CHEMBL2147539,0
+NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,CHEMBL598194,0
+NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,CHEMBL263664,0
+NC1(c2ccc(-c3cnc4c(-c5ccc(S(N)(=O)=O)c6ccccc56)cnn4c3)cc2)CCC1,CHEMBL4278763,0
+NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1,CHEMBL1079175,0
+NC1=N/C(=C2/CCNC(=O)c3[nH]ccc32)C(=O)N1,CHEMBL255465,0
+NC1CCN(c2ncnc3[nH]ccc23)CC1,CHEMBL259141,0
+NCC1CCN(c2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)CC1,CHEMBL4637651,0
+NCC1CCN(c2ncnc3[nH]ccc23)CC1,CHEMBL261249,0
+NCC1CN(c2ncnc3[nH]c4cnccc4c23)CCO1,CHEMBL1928677,0
+NCC1CN(c2ncnc3[nH]cnc23)CCO1,CHEMBL560373,0
+NCCN1C(=O)S/C(=C\CCC2CCCCC2)C1=O,CHEMBL1929247,0
+NCCNc1cc(-c2ccncc2)cc2cnccc12,CHEMBL2147534,0
+NCCNc1nc(-c2ccncc2)cc2ccccc12,CHEMBL2147531,0
+NCCNc1nc(-c2ccncc2)cc2ccncc12,CHEMBL2147533,0
+NCCNc1nc(-c2ccncc2)cc2ncccc12,CHEMBL2147532,0
+NCCNc1nc(-c2ccncc2)nc2cnccc12,CHEMBL2147535,0
+NCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1,CHEMBL471901,0
+NCCOc1nc(-c2ccncc2)cc2cnccc12,CHEMBL2147536,0
+NCCc1ccc(-c2ncnc3[nH]cnc23)cc1,CHEMBL227727,0
+NCCn1c(C2CCNCC2)nc2cc(C(N)=O)ccc21,CHEMBL3622826,0
+NC[C@@](O)(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1,CHEMBL3544960,0
+NCc1ccc(-c2nc(-c3ccc(Cl)c(O)c3)c(-c3ccncc3)[nH]2)cc1,CHEMBL1909412,0
+NCc1ccc(-n2c(-c3nonc3N)nc3cnccc32)cc1,CHEMBL188268,0
+NS(=O)(=O)c1ccc(-c2cc3ccncc3cc2OCc2ccccc2)cc1,CHEMBL483748,0
+NS(=O)(=O)c1ccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)cc1,CHEMBL103098,0
+NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1,CHEMBL271595,0
+NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(-c4cnco4)cc32)cc1,CHEMBL269827,0
+NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(C(=O)NCCCn4ccnc4)cc32)cc1,CHEMBL272026,0
+NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(C(=O)NCCc4c[nH]cn4)cc32)cc1,CHEMBL272028,0
+NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(C(=O)NCc4ccncc4)cc32)cc1,CHEMBL272165,0
+NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1,CHEMBL270054,0
+NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc4ncccc4c32)cc1,CHEMBL409892,0
+NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cccc(CCc4ccncc4)c32)cc1,CHEMBL1909399,0
+NS(=O)(=O)c1ccc(NC=C2C(=O)Nc3ccc4ncsc4c32)cc1,CHEMBL1794055,0
+NS(=O)(=O)c1ccc(Nc2cc(-c3ccc(O)c(F)c3)n[nH]2)cc1,CHEMBL103115,0
+NS(=O)(=O)c1ccc(Nc2cc(-c3cccc(O)c3)n[nH]2)cc1,CHEMBL103104,0
+NS(=O)(=O)c1ccc(Nc2ncc(-c3ccccc3)o2)cc1,CHEMBL194062,0
+NS(=O)(=O)c1cccc(-c2cc3ccncc3cc2OCc2ccccc2)c1,CHEMBL483747,0
+NS(=O)(=O)c1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1,CHEMBL407113,0
+NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)C(c4ccsc4)N4CCCC4)cc23)c1,CHEMBL3330410,0
+NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)Cc4ccccc4)cc23)c1,CHEMBL3330255,0
+NS(=O)(=O)c1cccc(N/C=C2\C(=O)Nc3ccccc32)c1,CHEMBL1794059,0
+NS(=O)(=O)c1cccc(Nc2cc(-c3ccc(F)cc3)n[nH]2)c1,CHEMBL1909351,0
+N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1,CHEMBL2048872,0
+Nc1c(F)c(NCCCc2ccccc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1,CHEMBL1834114,0
+Nc1c(F)c(NCCNc2ccccn2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CCCC1,CHEMBL1834318,0
+Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CO2,CHEMBL1834330,0
+Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1,CHEMBL2017974,0
+Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCNCC3)c2)c1,CHEMBL2069349,0
+Nc1ccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1,CHEMBL205966,0
+Nc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21,CHEMBL3309995,0
+Nc1ccc2ncnc(NCCc3ccc(Oc4ccccc4)cc3)c2c1,CHEMBL522502,0
+Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1,CHEMBL405759,0
+Nc1n[nH]c2nc3ccccc3nc12,CHEMBL259389,0
+Nc1n[nH]c2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12,CHEMBL259551,0
+Nc1nc(-c2ccc(F)cc2)c(-c2ccc3ncccc3n2)s1,CHEMBL361237,0
+Nc1nc(-c2ccc3c(c2)C(=Cc2cc(Br)c(O)c(Br)c2)C(=O)N3)cs1,CHEMBL1794053,0
+Nc1nc(-c2cccc(Cl)c2)c(-c2ccc3ncccc3n2)s1,CHEMBL365663,0
+Nc1nc(-c2ccccn2)c(-c2ccc3ncccc3n2)s1,CHEMBL181361,0
+Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1,CHEMBL230011,0
+Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F,CHEMBL191003,0
+Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F,CHEMBL261720,0
+Nc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1,CHEMBL3309990,0
+Nc1nc2c3ccc(NCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1,CHEMBL3309998,0
+Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CC3)n2)cc1C(F)(F)F,CHEMBL3715238,0
+Nc1ncc(-c2cccc(S(N)(=O)=O)c2)c2scc(-c3ccc(F)c(Cl)c3)c12,CHEMBL241517,0
+Nc1ncc(-c2cnc(C3CCNCC3)s2)cc1OC1CCCCC1,CHEMBL4785602,0
+Nc1ncc(-c2cnc(C3CCNCC3)s2)cc1OCc1ccncc1,CHEMBL4749141,0
+Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1,CHEMBL1888586,0
+Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1,CHEMBL1909407,0
+Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2CCCN2CCOCC2)n1,CHEMBL274863,0
+Nc1nccc(-c2c(-c3ccc(F)cc3)nn3cc(C(F)(F)F)ccc23)n1,CHEMBL1909402,0
+Nc1nccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1,CHEMBL381604,0
+Nc1ncccc1-c1nc2cccnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1,CHEMBL2177819,0
+Nc1ncnc2[nH]nc(Nc3ccc(F)cc3)c12,CHEMBL1240885,0
+Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1,CHEMBL47940,0
+Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCNCC1,CHEMBL450519,0
+Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1,CHEMBL551064,0
+Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1,CHEMBL1081312,0
+Nc1ncnc2c1cnn2-c1ccccc1,CHEMBL65063,0
+Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CHEMBL477,0
+Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12,CHEMBL588025,0
+Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12,CHEMBL273564,0
+Nc1nonc1-c1nc2cnccc2n1C1CC1,CHEMBL185962,0
+Nc1nonc1-c1nc2cnccc2n1C1CCCCC1,CHEMBL189231,0
+O=C(CNC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)Nc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2,CHEMBL3824119,0
+O=C(CS(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F,CHEMBL481969,0
+O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1,CHEMBL571546,0
+O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CC2)n[nH]1,CHEMBL115220,0
+O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(-c2c[nH]c3ncccc23)cs1,CHEMBL4245242,0
+O=C(Cc1cccc(OCCCN2CCNCC2)c1)Nc1nc(-c2ccncc2)cs1,CHEMBL4245507,0
+O=C(Cc1cccc2cnccc12)Nc1scc(Cl)c1-c1ncn[nH]1,CHEMBL1682017,0
+O=C(Cc1cccc2cnccc12)Nc1scnc1-c1cscn1,CHEMBL1288160,0
+O=C(Cn1c(=O)ccc2cc(C(F)(F)F)ccc21)Nc1scc(Br)c1-c1ncn[nH]1,CHEMBL1822146,0
+O=C(N/N=C/c1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F)c1ccc(CO)o1,CHEMBL481968,0
+O=C(NC(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1,CHEMBL1221601,0
+O=C(NC1(Cc2ccc(F)cc2)CC1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1,CHEMBL2420551,0
+O=C(NC1(c2ccc(F)cc2)CC1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1,CHEMBL2420555,0
+O=C(NC1(c2ccccc2)CC1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1,CHEMBL2420572,0
+O=C(NC1(c2ccccc2)CCC1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1,CHEMBL2420573,0
+O=C(NC1CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2NC(=O)C(F)(F)F)c(O)c1)c1ccc(O)cc1,CHEMBL91932,0
+O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl,CHEMBL445813,0
+O=C(NC1CNCC1OC(=O)c1cc(O)c(-c2ccccc2C(=O)O)c(O)c1)c1ccc(O)cc1,CHEMBL315545,0
+O=C(NC1CNCC1OC(=O)c1cc(O)c(C(=O)Nc2ccccc2C(=O)O)c(O)c1)c1ccc(O)cc1,CHEMBL88454,0
+O=C(NC1CNCC1OC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O)c1ccc(O)cc1,CHEMBL88812,0
+O=C(NC1CNCC1OC(=O)c1ccc(-c2c(O)cccc2C(=O)O)cc1)c1ccc(O)cc1,CHEMBL85129,0
+O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)C2CCCC[C@@H]2C(=O)O)c(O)c1)c1ccc(O)cc1,CHEMBL88848,0
+O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)C2CCCC[C@H]2C(=O)O)c(O)c1)c1ccc(O)cc1,CHEMBL313550,0
+O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2ccccc2O)c(O)c1)c1ccc(O)cc1,CHEMBL88466,0
+O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(Cc2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1,CHEMBL313814,0
+O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c2c(=O)c3c(C(=O)O)cccc3oc2c1)c1ccc(O)cc1,CHEMBL329437,0
+O=C(NCC1CC1)c1ccc(-c2cccc(C(=O)NC3CC3)c2)cc1,CHEMBL479038,0
+O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)c1cccs1,CHEMBL577784,0
+O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F,CHEMBL2107832,0
+O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F,CHEMBL1614766,0
+O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F,CHEMBL507361,0
+O=C(N[C@@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4CC(O)C5)cc3)c2c1,CHEMBL3818239,0
+O=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2NC(=O)C(F)(F)F)c(O)c1)c1ccc(O)cc1,CHEMBL55890,0
+O=C(N[C@@H]1Cc2ccccc2C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1,CHEMBL367162,0
+O=C(N[C@@H]1c2ccccc2C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1,CHEMBL444877,0
+O=C(N[C@H](CO)c1ccccc1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1,CHEMBL2420564,0
+O=C(N[C@H]1c2ccccc2CC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1,CHEMBL367457,0
+O=C(Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,CHEMBL4744172,0
+O=C(Nc1c[nH]nc1-c1cc2ccccc2cc1OC(F)F)c1cnn2cccnc12,CHEMBL4745474,0
+O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O,CHEMBL536151,0
+O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1cc([N+](=O)[O-])ccc1F,CHEMBL4750196,0
+O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCN1,CHEMBL3545328,0
+O=C(Nc1ccc(Cl)cc1)c1ccccc1NCc1ccncc1,CHEMBL101683,0
+O=C(Nc1cccc(-c2ccnc3cc(-c4ccncc4)nn23)c1)c1cccc(C(F)(F)F)c1,CHEMBL1089082,0
+O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1,CHEMBL482767,0
+O=C(Nc1cccc(Nc2cc(Nc3cccc(C(F)(F)F)c3)ncn2)c1)C1CC1,CHEMBL387187,0
+O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1,CHEMBL383899,0
+O=C(Nc1ccccc1Cl)c1cnc2ccc(C3CCNCC3)cn12,CHEMBL1077739,0
+O=C(Nc1n[nH]c2cc(-c3cc(F)ccc3F)ccc12)C1CC1,CHEMBL261440,0
+O=C(Nc1n[nH]c2cc(-c3ccc(F)cc3)ccc12)C1CC1,CHEMBL419903,0
+O=C(Nc1n[nH]c2cc(-c3ccccc3)ccc12)C1CC1,CHEMBL405021,0
+O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)c(Br)cc12)C1CC1,CHEMBL260417,0
+O=C(Nc1n[nH]c2nc(-c3cccc(O)c3)ccc12)C1CC1,CHEMBL408019,0
+O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CC1,CHEMBL408564,0
+O=C(Nc1n[nH]c2nc(-c3ccco3)ccc12)C1CC1,CHEMBL101804,0
+O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1,CHEMBL3301607,0
+O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cccc([N+](=O)[O-])c1,CHEMBL379787,0
+O=C(O)/C=C/c1cc(Br)c(Br)c(Br)c1Br,CHEMBL270724,0
+O=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1,CHEMBL3182444,0
+O=C(O)CN(C(=O)c1c(O)cc(C(=O)OC2CNCC2NC(=O)c2ccc(O)cc2)cc1O)c1ccccc1,CHEMBL88962,0
+O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1,CHEMBL259084,0
+O=C(O)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1,CHEMBL1909401,0
+O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12,CHEMBL1230165,0
+O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21,CHEMBL1182777,0
+O=C(O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1,CHEMBL2420585,0
+O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(Cc5ccccc5)cc4)c3s2)C1)N1CCOCC1,CHEMBL1909409,0
+O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCOCC1,CHEMBL507329,0
+O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(ccn5Cc5cc(F)ccc5F)c4)c3s2)C1)N1CCOCC1,CHEMBL1909410,0
+O=C(c1cc2cc(O)ccc2[nH]1)c1cc2cc(O)ccc2[nH]1,CHEMBL377193,0
+O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1,CHEMBL1908397,0
+O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1,CHEMBL2146883,0
+O=C(c1ccccc1)c1ccc(N2CCOCC2)cc1O,CHEMBL478980,0
+O=C1/C(=C/c2ccccn2)CNC/C1=C\c1ccccn1,CHEMBL574646,0
+O=C1C(Cl)=C(N2C(=O)CCC2=O)C(=O)c2ccccc21,CHEMBL404939,0
+O=C1C=CC2(C=C1)OCC(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N2c1ccccc1,CHEMBL4476753,0
+O=C1CN(c2nc(-c3ccncc3)cc3cnccc23)CCN1,CHEMBL2147546,0
+O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1,CHEMBL296586,0
+O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1,CHEMBL50894,0
+O=C1NC(=O)/C(=C/c2ccc(-c3ccc(F)cc3O)o2)S1,CHEMBL379156,0
+O=C1NC(=O)/C(=C/c2ccc3c(c2)OC(F)(F)O3)S1,CHEMBL1231533,0
+O=C1NC(=O)/C(=C/c2ccc3nccc(-c4ccncc4)c3c2)S1,CHEMBL3544966,0
+O=C1NC(=O)/C(=C/c2ccc3nccnc3c2)S1,CHEMBL568150,0
+O=C1NC(=O)/C(=C/c2cccc(C(F)(F)F)c2)S1,CHEMBL183906,0
+O=C1NC(=O)/C(=C\c2ccc3nccnc3c2)S1,CHEMBL2218934,0
+O=C1NC(=O)C(N2CCc3ccccc32)=C1c1ccc(Cl)cc1,CHEMBL156524,0
+O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1NCc1ccccc1,CHEMBL364374,0
+O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1ccc(Cl)c(C(=O)O)c1,CHEMBL160876,0
+O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(Cl)c(C(=O)O)c1,CHEMBL156987,0
+O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(O)c(Cl)c1,CHEMBL160333,0
+O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cc(Cl)c(O)c(Cl)c1,CHEMBL352222,0
+O=C1NC(=O)C(c2ccccc2)=C1Nc1ccccc1,CHEMBL346551,0
+O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cc(Cl)c(O)c(Cl)c1,CHEMBL157258,0
+O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cccc(O)c1,CHEMBL160937,0
+O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccccn1,CHEMBL450340,0
+O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cccs1,CHEMBL333829,0
+O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cnccn1,CHEMBL272629,0
+O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ncc(C(F)(F)F)cc1Cl,CHEMBL111620,0
+O=C1NC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2ccccc12,CHEMBL2103882,0
+O=C1NC(=O)c2c1c1c3cc(Br)ccc3[nH]c1c1cccn21,CHEMBL238625,0
+O=C1NC(=O)c2c1c1c3cc(Cl)ccc3[nH]c1c1cccn21,CHEMBL392052,0
+O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3cc(Br)ccc3c21,CHEMBL64758,0
+O=C1NC(=O)c2c1c1c3ccccc3[nH]c1n1cncc21,CHEMBL413188,0
+O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C1CCC3O1,CHEMBL304428,0
+O=C1NC(=O)c2cc(Nc3ccc(F)cc3)c(Nc3ccc(F)cc3)cc21,CHEMBL7939,0
+O=C1NC(=S)N/C1=C\c1ccc2ncsc2c1,CHEMBL3775754,0
+O=C1NC(=S)S/C1=C\c1ccc2c(c1)CCO2,CHEMBL3774830,0
+O=C1NC(=S)S/C1=C\c1ccc2ncccc2c1,CHEMBL3774448,0
+O=C1NCCCSc2c1sc1ccc(O)cc21,CHEMBL1672573,0
+O=C1NCCCc2c1[nH]c1ccc(O)cc21,CHEMBL1672570,0
+O=C1NCCSc2c1sc1ccc(O)cc21,CHEMBL1672571,0
+O=C1NCCc2[nH]c(-c3ccncc3)cc21,CHEMBL225519,0
+O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O,CHEMBL409450,0
+O=C1Nc2ccc(-c3cccnc3)cc2/C1=C\c1ccc[nH]1,CHEMBL2218929,0
+O=C1Nc2ccc(-c3cccnc3)cc2C1=Cc1cc(Br)c(O)c(Br)c1,CHEMBL1794050,0
+O=C1Nc2ccc(Br)cc2/C1=C\c1cc2c([nH]1)CCCC2,CHEMBL2218925,0
+O=C1Nc2ccc(C(=O)c3ccco3)cc2C1=Cc1cc(Cl)c(O)c(Cl)c1,CHEMBL1789963,0
+O=C1Nc2ccc(Cl)cc2/C1=C/c1cc(Br)c(O)c(Br)c1,CHEMBL2206014,0
+O=C1Nc2ccc(Cl)cc2/C1=C/c1cc(Cl)c(O)c(Cl)c1,CHEMBL2218932,0
+O=C1Nc2ccc(Cl)cc2/C1=C\c1cc(F)cc(F)c1,CHEMBL1086670,0
+O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc2c(c1)OCO2,CHEMBL1086669,0
+O=C1Nc2ccc(Cl)cc2/C1=C\c1ccccc1F,CHEMBL1088391,0
+O=C1Nc2ccc(Cl)cc2/C1=C\c1ccccc1S(=O)(=O)O,CHEMBL1088529,0
+O=C1Nc2ccc(Cl)cc2/C1=C\c1ccccc1[N+](=O)[O-],CHEMBL1088392,0
+O=C1Nc2ccc(I)cc2C1=Cc1cc(Br)c(O)c(Br)c1,CHEMBL1880739,0
+O=C1Nc2ccc3ncsc3c2/C1=C/c1c[nH]cn1,CHEMBL235641,0
+O=C1Nc2ccccc2/C1=C/Nc1ccc(-n2cncn2)cc1,CHEMBL1794056,0
+O=C1Nc2ccccc2/C1=C/Nc1ccc2[nH]c(=O)[nH]c2c1,CHEMBL1794057,0
+O=C1Nc2ccccc2/C1=C/c1ccc[nH]1,CHEMBL86755,0
+O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCCC(O)CO,CHEMBL1802727,0
+O=C1Nc2ccccc2/C1=C1\CCc2cc(O)ccc21,CHEMBL175321,0
+O=C1Nc2ccccc2/C1=C\c1c(Cl)[nH]c2ccccc12,CHEMBL261425,0
+O=C1Nc2ncccc2/C1=C1/Nc2ncccc2C1=O,CHEMBL3099673,0
+O=C1O/C(=C(/C(=O)O)c2ccc(O)c(O)c2)C(O)=C1c1ccc(O)c(O)c1,CHEMBL4636684,0
+O=C1OC(/C=C/c2ccccc2)=N/C1=C\c1cccnc1,CHEMBL565286,0
+O=C1OCC/C1=C\c1ccc2c(c1)CCCO2,CHEMBL3775193,0
+O=C1OCC/C1=C\c1ccc2c(c1)CCO2,CHEMBL3775821,0
+O=C1OCC/C1=C\c1ccc2c(c1)OCCO2,CHEMBL3774696,0
+O=C1OCC/C1=C\c1ccc2c(c1)OCO2,CHEMBL3193172,0
+O=C1OCC/C1=C\c1ccc2ncsc2c1,CHEMBL3774704,0
+O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OC[C@H](O)CO)cc21,CHEMBL2152944,0
+O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21,CHEMBL602937,0
+O=C1c2ccccc2-c2nc3nnnn3nc21,CHEMBL599894,0
+O=C1c2ccccc2CN1c1nc(NC2CCCC2)c2nc[nH]c2n1,CHEMBL5170735,0
+O=C1c2ccccc2CN1c1nc(NC2CCCCC2)c2nc[nH]c2n1,CHEMBL5186128,0
+O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12,CHEMBL126077,0
+O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12,CHEMBL104264,0
+O=S(=O)(c1cccc2c(O)nccc12)N1CCCNCC1,CHEMBL1233300,0
+O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,CHEMBL38380,0
+O=[N+]([O-])/C=C/c1ccc2c(c1)OCO2,CHEMBL596380,0
+O=[N+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,CHEMBL17331,0
+O=c1[nH]c(C2CCCN2)nc2c1oc1ccc(Cl)cc12,CHEMBL3544944,0
+O=c1[nH]c(NCc2ccc(CN3CCCCC3)cc2)nc2nc3ccccc3cc12,CHEMBL4160278,0
+O=c1[nH]c2ncc(-c3ccc(-c4nc[nH]n4)cc3)nc2n1CCC1CCOCC1,CHEMBL2348865,0
+O=c1[nH]nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1,CHEMBL1644618,0
+O=c1[nH]nc(-c2ccnc(NC3CCCOC3)c2)n1-c1ccc2ccccc2c1,CHEMBL1644619,0
+O=c1[nH]nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1,CHEMBL1644620,0
+O=c1c2ccccc2[nH]c(=S)n1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,CHEMBL261131,0
+O=c1c2ccccc2sn1-c1nc(NC2CCCC2)c2nc[nH]c2n1,CHEMBL5196716,0
+O=c1c2ccccc2sn1-c1nc(NC2CCSC2)c2nc[nH]c2n1,CHEMBL5203363,0
+O=c1cc(-c2cccc3c2Sc2ccccc2S3)oc(N2CCOCC2)c1,CHEMBL222102,0
+O=c1cc(N2CCNCC2)oc2c(-c3ccccc3)cccc12,CHEMBL1363184,0
+O=c1cc(N2CCOCC2)nc2c3ccccc3ccn12,CHEMBL179242,0
+O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12,CHEMBL98350,0
+O=c1cc(N2CCOCC2)oc2c1ccc1ccccc12,CHEMBL104468,0
+O=c1n(C2CCOCC2)nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1,CHEMBL1644639,0
+O=c1n(Cc2ccccn2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1,CHEMBL1644615,0
+O=c1n(Cc2ccncc2)nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1,CHEMBL1644642,0
+O=c1n(Cc2cncn2-c2cccc(Cl)c2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F,CHEMBL5465173,0
+O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl,CHEMBL119385,0
+OCCCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1,CHEMBL188386,0
+OCCCNc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n1ncnc21,CHEMBL3309997,0
+OCCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1,CHEMBL177688,0
+OCCCNc1nccc(-c2c(-c3ccc(F)cc3)nn3cc(C(F)(F)F)ccc23)n1,CHEMBL1909403,0
+OCCNc1nc(-c2ccncc2)cc2cnccc12,CHEMBL2147545,0
+OCC[C@@H](Nc1ncnc2[nH]c(-c3ccccc3)cc12)c1ccccc1,CHEMBL4786776,0
+OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1,CHEMBL2001019,0
+OC[C@@H](Nc1ncnc2[nH]c(-c3ccccc3)cc12)c1ccccc1,CHEMBL4780286,0
+OC[C@@H](Nc1ncnc2sc(-c3ccc(O)cc3)cc12)c1ccccc1,CHEMBL4177361,0
+OCc1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3[nH]2)cc1,CHEMBL4175024,0
+OCc1ccc(-c2nc(-c3ccccn3)c(-c3ccc4c(c3)OCO4)[nH]2)cc1,CHEMBL267228,0
+ON=C1CCc2cc(-c3nc(C4CCNCC4)[nH]c3-c3ccncc3)ccc21,CHEMBL1794071,0
+O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1,CHEMBL1950289,0
+Oc1c(-c2ccc(F)cc2)c(-c2ccncc2)nn1-c1ccc(Cl)cc1,CHEMBL91730,0
+Oc1c2ccccc2c2c3c(cccc13)N=N2,CHEMBL1725279,0
+Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,CHEMBL278041,0
+Oc1ccc(C2=NN(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)C2)cc1O,CHEMBL4283413,0
+Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1,CHEMBL1076555,0
+Oc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)c1,CHEMBL1909413,0
+Oc1n[nH]c2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12,CHEMBL2218938,0
+S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1,CHEMBL2103851,0
+[2H]C([2H])([2H])C1(C([2H])([2H])[2H])Cn2nc(-c3ccc(F)cn3)c(-c3ccnc4[nH]ncc34)c2CO1,CHEMBL5081774,0
+[N-]=[N+]=Nc1ccc2sc3c(c2c1)SCCNC3=O,CHEMBL1672572,0
+[O-][S+]1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6ccccc6)c(F)c5)c4c3)o2)CC1,CHEMBL1909391,0
+c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)ccn1,CHEMBL478629,0
+c1cc(-c2cnn3nc(N4CCOCC4)ccc23)nc(NC2CC2)n1,CHEMBL495771,0
+c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1,CHEMBL1614713,0
+c1ccc(-c2cnc(Nc3ccc(OCCN4CCCC4)cc3)s2)cc1,CHEMBL2218935,0
+c1ccc(-c2n[nH]c3c2oc2ccccc23)cc1,CHEMBL406375,0
+c1ccc(-c2n[nH]cc2-c2ccnc(-c3ccc(OCCN4CCOCC4)cc3)c2)nc1,CHEMBL205158,0
+c1ccc(-c2n[nH]cc2-c2ccnc(-c3ccc(OCCn4ccnc4)cc3)c2)nc1,CHEMBL208437,0
+c1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)nc1,CHEMBL261454,0
+c1ccc(-c2nc3n(c2-c2ccc4c(c2)OCO4)CCC3)nc1,CHEMBL1909377,0
+c1ccc(-c2nn3c(c2-c2ccnc4cc(OCCN5CCOCC5)ccc24)CCC3)nc1,CHEMBL260015,0
+c1ccc(C2CCNC3(CCN(c4ncnc5[nH]cnc45)CC3)C2)cc1,CHEMBL2420899,0
+c1ccc(CC2CCC3(CCN(c4ncnc5[nH]cnc45)CC3)NC2)cc1,CHEMBL2420901,0
+c1ccc(CC2CCNC3(CCN(c4ncnc5[nH]cnc45)CC3)C2)cc1,CHEMBL2420900,0
+c1ccc(Cc2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)cc1,CHEMBL1909379,0
+c1ccc(Nc2ncc(-c3ccccc3)o2)cc1,CHEMBL318728,0
+c1ccc2c(-c3ccncc3)c[nH]c2c1,CHEMBL380071,0
+c1cnn2ncc(-c3ccnc(NCCCN4CCOCC4)n3)c2c1,CHEMBL524901,0
+c1cnn2ncc(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c2c1,CHEMBL361894,0

topu-lbvs-full/kpcb/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "kpcb",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:43.165606",
+  "n_actives_total": 590,
+  "n_inactives_raw": 5900,
+  "n_inactives_working": 5900,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 501,
+  "train_inactives": 5010,
+  "train_total": 5511,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8491525423728814,
+  "val_actives": 89,
+  "val_inactives": 890,
+  "val_total": 979,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15084745762711865,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 26,
+  "test_inactives": 1040,
+  "test_total": 1066,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL3045_final_ecfp4.npz",
+  "topu_npz": "CHEMBL3045_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/kpcb/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "kpcb",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:46.987717",
+  "n_actives_total": 590,
+  "n_inactives_raw": 5900,
+  "n_inactives_working": 5900,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 501,
+  "train_inactives": 5010,
+  "train_total": 5511,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8491525423728814,
+  "val_actives": 89,
+  "val_inactives": 890,
+  "val_total": 979,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15084745762711865,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 26,
+  "test_inactives": 1040,
+  "test_total": 1066,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL3045_final_ecfp4.npz",
+  "topu_npz": "CHEMBL3045_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/kpcb/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "kpcb",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:49.166741",
+  "n_actives_total": 590,
+  "n_inactives_raw": 5900,
+  "n_inactives_working": 5900,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 501,
+  "train_inactives": 5010,
+  "train_total": 5511,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8491525423728814,
+  "val_actives": 89,
+  "val_inactives": 890,
+  "val_total": 979,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15084745762711865,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 26,
+  "test_inactives": 1040,
+  "test_total": 1066,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL3045_final_ecfp4.npz",
+  "topu_npz": "CHEMBL3045_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/lck/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "lck",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:43.228070",
+  "n_actives_total": 1844,
+  "n_inactives_raw": 18440,
+  "n_inactives_working": 18440,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 1567,
+  "train_inactives": 15670,
+  "train_total": 17237,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8497830802603037,
+  "val_actives": 277,
+  "val_inactives": 2770,
+  "val_total": 3047,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.1502169197396963,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 93,
+  "test_inactives": 3720,
+  "test_total": 3813,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL258_final_ecfp4.npz",
+  "topu_npz": "CHEMBL258_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/lck/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "lck",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:47.013255",
+  "n_actives_total": 1844,
+  "n_inactives_raw": 18440,
+  "n_inactives_working": 18440,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 1567,
+  "train_inactives": 15670,
+  "train_total": 17237,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8497830802603037,
+  "val_actives": 277,
+  "val_inactives": 2770,
+  "val_total": 3047,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.1502169197396963,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 93,
+  "test_inactives": 3720,
+  "test_total": 3813,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL258_final_ecfp4.npz",
+  "topu_npz": "CHEMBL258_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/lck/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "lck",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:49.182169",
+  "n_actives_total": 1844,
+  "n_inactives_raw": 18440,
+  "n_inactives_working": 18440,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 1567,
+  "train_inactives": 15670,
+  "train_total": 17237,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8497830802603037,
+  "val_actives": 277,
+  "val_inactives": 2770,
+  "val_total": 3047,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.1502169197396963,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 93,
+  "test_inactives": 3720,
+  "test_total": 3813,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL258_final_ecfp4.npz",
+  "topu_npz": "CHEMBL258_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/mapk2/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "mapk2",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:43.274131",
+  "n_actives_total": 809,
+  "n_inactives_raw": 8090,
+  "n_inactives_working": 8090,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 687,
+  "train_inactives": 6870,
+  "train_total": 7557,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8491965389369592,
+  "val_actives": 122,
+  "val_inactives": 1220,
+  "val_total": 1342,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.1508034610630408,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 59,
+  "test_inactives": 2360,
+  "test_total": 2419,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL2208_final_ecfp4.npz",
+  "topu_npz": "CHEMBL2208_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/mapk2/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "mapk2",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:47.033442",
+  "n_actives_total": 809,
+  "n_inactives_raw": 8090,
+  "n_inactives_working": 8090,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 687,
+  "train_inactives": 6870,
+  "train_total": 7557,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8491965389369592,
+  "val_actives": 122,
+  "val_inactives": 1220,
+  "val_total": 1342,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.1508034610630408,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 59,
+  "test_inactives": 2360,
+  "test_total": 2419,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL2208_final_ecfp4.npz",
+  "topu_npz": "CHEMBL2208_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/mapk2/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "mapk2",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:49.199593",
+  "n_actives_total": 809,
+  "n_inactives_raw": 8090,
+  "n_inactives_working": 8090,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 687,
+  "train_inactives": 6870,
+  "train_total": 7557,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8491965389369592,
+  "val_actives": 122,
+  "val_inactives": 1220,
+  "val_total": 1342,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.1508034610630408,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 59,
+  "test_inactives": 2360,
+  "test_total": 2419,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL2208_final_ecfp4.npz",
+  "topu_npz": "CHEMBL2208_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/mcr/CHEMBL1994_topUnbiased.csv

@@ -0,0 +1,411 @@
+smiles,ID,is_active
+CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,CHEMBL103,1
+COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@H](C)c3ccccc3)C2=O)cc(OC)c1,CHEMBL2407668,1
+COc1ccc(-c2ccncc2)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F,CHEMBL1254173,1
+COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(C#N)cc1)C(F)(F)F,CHEMBL429987,1
+CS(=O)(=O)Nc1cccc(C=C2c3ccccc3CCc3ccccc32)c1,CHEMBL3120320,1
+C[C@@](c1ccc(F)cc1)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1,CHEMBL235209,1
+C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C,CHEMBL166444,1
+Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(N3CCOCC3)ncc2[nH]1)C(F)(F)F,CHEMBL3126938,1
+Cc1noc(C)c1-c1ccc2c(c1)C(C)(C)C(=O)C(C)(C)N2,CHEMBL3582109,1
+O=C1COc2ccc(-c3c(C(F)(F)F)cnn3-c3ccc(F)cc3)cc2N1,CHEMBL1929031,1
+C#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21CCC,CHEMBL131297,0
+C#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3CCC21C,CHEMBL16523,0
+C#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3CCC21CC,CHEMBL129322,0
+C#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3CCC21CCC,CHEMBL339892,0
+C#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC,CHEMBL1074,0
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+C=C1C=C(C)CC(C)(C)C1Cc1ccc([N+](=O)[O-])cc1,CHEMBL50023,0
+C=C1CC[C@@H](Br)C(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O,CHEMBL51639,0
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+CC(=O)NCCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1,CHEMBL3337826,0
+CC(=O)Nc1ccc(CC23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)cc1,CHEMBL398668,0
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+CC(=O)Oc1ccc(CCc2ccc3c(c2)NC(=O)CO3)c(C)c1,CHEMBL4078451,0
+CC(=O)S[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@H]12,CHEMBL1908314,0
+CC(=O)[C@@]1(C)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C,CHEMBL341136,0
+CC(=O)[C@@]1(C)CCC2C3CCC4=CC(=O)CCC4=C3CCC21C,CHEMBL274917,0
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+CC(=O)[C@H]1CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C,CHEMBL335221,0
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+CC(C(=O)N(C)C)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1,CHEMBL549725,0
+CC(C)(C(=O)NC(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21,CHEMBL3315061,0
+CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(Br)c1,CHEMBL1801006,0
+CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(F)c1,CHEMBL1801008,0
+CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)cc1,CHEMBL1801012,0
+CC(C)(C(=O)Nc1nccs1)[C@H]1c2ccccc2Oc2cc(O)ccc21,CHEMBL1800984,0
+CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc(O)c(F)c1,CHEMBL1800981,0
+CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1,CHEMBL2426662,0
+CC(C)(C(=O)Nc1nncs1)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21,CHEMBL3315062,0
+CC(C)(C(=O)Nc1nncs1)[C@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1,CHEMBL2426663,0
+CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2cc(O)ccc21,CHEMBL1800985,0
+CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1,CHEMBL2177609,0
+CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccc(-c4ccncc4)cc3)C2)cc1,CHEMBL246834,0
+CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccc(Br)cc3)C2)cc1,CHEMBL247632,0
+CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccc(C#N)cc3)C2)cc1,CHEMBL247812,0
+CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccc(F)cc3)C2)cc1,CHEMBL400161,0
+CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccc(N)cc3)C2)cc1,CHEMBL247814,0
+CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccc(N4CCCCC4)cc3)C2)cc1,CHEMBL246835,0
+CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccc(N4CCOCC4)cc3)C2)cc1,CHEMBL247006,0
+CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccc([N+](=O)[O-])cc3)C2)cc1,CHEMBL247634,0
+CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccccc3)C2)cc1,CHEMBL247051,0
+CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@]3(Cc3ccccc3)C2)cc1,CHEMBL247234,0
+CC(C)(CC(O)(CNc1cccc2c(=O)[nH]ccc12)C(F)(F)F)c1cccc(F)c1O,CHEMBL4082878,0
+CC(C)(CC(O)(CNc1cccc2ccccc12)C(F)(F)F)c1cc(F)ccc1O,CHEMBL1257342,0
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+CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccc(F)cc1,CHEMBL3358934,0
+CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(C(N)=O)c1,CHEMBL3358939,0
+CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(F)c1,CHEMBL3358933,0
+CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(O)c1,CHEMBL3358936,0
+CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(S(C)(=O)=O)c1,CHEMBL3358940,0
+CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(S(N)(=O)=O)c1,CHEMBL3358941,0
+CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1,CHEMBL3358932,0
+CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1C(N)=O,CHEMBL3352882,0
+CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1S(C)(=O)=O,CHEMBL3358937,0
+CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1S(N)(=O)=O,CHEMBL3358938,0
+CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccc(Cl)cc1C(N)=O,CHEMBL3358947,0
+CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccc(F)cc1C(N)=O,CHEMBL3358946,0
+CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1cccc2c1S(=O)(=O)CC2,CHEMBL3358952,0
+CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccccc1C(N)=O,CHEMBL3358942,0
+CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccccc1S(C)(=O)=O,CHEMBL3358944,0
+CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccccc1S(N)(=O)=O,CHEMBL3358945,0
+CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cccc(F)c1,CHEMBL1253987,0
+CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1cccc(S(C)(=O)=O)c1,CHEMBL3126947,0
+CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1ccccc1S(C)(=O)=O,CHEMBL3126946,0
+CC(C)(CNS(=O)(=O)CC(F)(F)F)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1,CHEMBL2426118,0
+CC(C)CCN1C[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)SCF)C1,CHEMBL4214377,0
+CC(C)C[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C,CHEMBL567237,0
+CC(C)S(=O)(=O)c1cc2cc(CC(O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1,CHEMBL3358951,0
+CC(C)[C@@H]1CN(c2ccc(CO)c(S(C)(=O)=O)c2)CCN1c1ncc(CO)c(C(F)(F)F)n1,CHEMBL3814206,0
+CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1,CHEMBL4207852,0
+CC(C)c1cc(-c2ccc3c(c2)NC(=O)CO3)n(-c2ccc(F)cc2)n1,CHEMBL1929028,0
+CC(NC(=O)c1ccc(Cn2c(=S)[nH]c3ccsc3c2=O)cc1)c1ccccc1,CHEMBL5205092,0
+CC(c1ccccc1)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1,CHEMBL4069209,0
+CC1(C)C(=O)CC[C@]2(C)[C@@]3(C)c4[nH]c5ccccc5c4C[C@@H]3CC[C@@]12O,CHEMBL1087512,0
+CC1(C)CC2=C3C=CC4(C)C(CC[C@]4(C)O)C3CCC2=CC1=O,CHEMBL155280,0
+CC1(C)CC2C(=C3CCC(=O)C=C31)C=CC1(C)C2CC[C@]1(C)O,CHEMBL155291,0
+CC1(C)C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3[nH]c(=O)ccc23)c2ccc(F)c(O)c21,CHEMBL4092066,0
+CC1(C)C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3c(=O)[nH]ccc23)c2ccc(F)c(O)c21,CHEMBL4085241,0
+CC1(C)Nc2c(cc(-c3cccc4nccn34)c3c2CCC3)C(C)(C)C1=O,CHEMBL3582119,0
+CC1(C)Nc2c(cc(-c3cccc4nncn34)c3c2CCC3)C(C)(C)C1=O,CHEMBL3582122,0
+CC1(C)Nc2c(cc(-c3cccn4cnnc34)c3c2CCC3)C(C)(C)C1=O,CHEMBL3582123,0
+CC1(C)Nc2c(cc(-c3cccn4nccc34)c3c2CCC3)C(C)(C)C1=O,CHEMBL3582120,0
+CC1(C)Nc2c(cc(-c3ccnc4ncccc34)c3c2CCC3)C(C)(C)C1=O,CHEMBL3582125,0
+CC1(C)Nc2c(cc(-c3cncc4nccn34)c3c2CCC3)C(C)(C)C1=O,CHEMBL3582121,0
+CC1(C)OC(=O)Nc2ccc(-c3coc(C#N)c3)cc21,CHEMBL138059,0
+CC1(C)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21,CHEMBL487728,0
+CC1(C)[C@H](O)CC[C@]2(C)[C@@]3(C)c4[nH]c5ccccc5c4C[C@@H]3CC[C@@]12O,CHEMBL1076438,0
+CC1(c2ccccc2)Sc2nncn2N=C1c1ccc2c(c1)NC(=O)CO2,CHEMBL1928873,0
+CC12C=CC3=C4CC(=O)CC=C4CCC3C1CC[C@]2(C)O,CHEMBL155323,0
+CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2,CHEMBL155290,0
+CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2=O,CHEMBL157966,0
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+CC12C=CC3=C4CCC(=O)C=C4CCC3C1CC[C@@]21CCC(=O)O1,CHEMBL345884,0
+CC12C=CC3=C4CCC(=O)C=C4CCC3C1CC[C@@]21CCS(=O)O1,CHEMBL153904,0
+CC12C=CC3=C4CCCC=C4CCC3C1CC[C@]2(C)O,CHEMBL158231,0
+CC12C=CC3=CCCCC3C1CC[C@]2(C)O,CHEMBL440187,0
+CC12CC(C)(C(=O)Nc3nccs3)C(c3ccccc31)c1ccccc12,CHEMBL474189,0
+CC12CC(C)(C(=O)Nc3nncs3)C(c3ccccc31)c1ccccc12,CHEMBL514630,0
+CC12CCC3=C4CCC(=O)C=C4CCC3C1CC[C@@]21CCC(=O)O1,CHEMBL155419,0
+CC12CCC3=C4CCC(=O)C=C4CCC3C1CC[C@@]21CCS(=O)O1,CHEMBL356636,0
+CC12CCC3=C4CCC(=O)C=C4CCC3C1CC[C@]2(C)O,CHEMBL335733,0
+CC12CCC3C4CCC(=O)C=C4CCC3C1CC[C@@]21CCC(=O)O1,CHEMBL155292,0
+CC12CCC3C4CCC(=O)C=C4CCC3C1CC[C@@]21CCS(=O)O1,CHEMBL16415,0
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+CC1=C(c2cccc(O)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21,CHEMBL4447340,0
+CC1=C2CCC3C(=C2CCC1=O)C=CC1(C)C3CC[C@]1(C)O,CHEMBL346069,0
+CC1=CC(C)(C)Nc2cc3oc(=O)cc(C(F)(F)F)c3cc21,CHEMBL6441,0
+CC1=CC(C)(C)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21,CHEMBL117465,0
+CC1=CC(C)(C)Nc2ccc(-c3ccc(C#N)s3)cc21,CHEMBL132193,0
+CC1=CC(C)(C)Nc2ccc(-c3ccc([N+](=O)[O-])s3)cc21,CHEMBL133656,0
+CC1=CC(C)(C)Nc2ccc(-c3cccc(C#N)c3)cc21,CHEMBL115904,0
+CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(Br)cc1-3,CHEMBL62761,0
+CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(C#N)cc1-3,CHEMBL62227,0
+CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(Cl)cc1-3,CHEMBL65743,0
+CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(F)cc1-3,CHEMBL418684,0
+CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(Br)cc1-3,CHEMBL63870,0
+CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(Cl)cc1-3,CHEMBL64123,0
+CC1CC(C)(C)Nc2ccc3c(c21)COc1ccc([N+](=O)[O-])cc1-3,CHEMBL293409,0
+CC1CC2=C3C=CC4(C)C(CC[C@]4(C)O)C3CCC2=CC1=O,CHEMBL155778,0
+CC1CCNc2cc3oc(=O)cc(C(F)(F)F)c3cc21,CHEMBL415289,0
+CC1CN(CC(F)(F)F)c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2O1,CHEMBL227408,0
+CC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F,CHEMBL227440,0
+CCC(CC)(c1cc2ccccc2o1)c1c[nH]c2c(NS(C)(=O)=O)cccc12,CHEMBL4082968,0
+CCC(CC)(c1ccc(Cl)cc1)c1c[nH]c2c(NS(C)(=O)=O)cccc12,CHEMBL4074653,0
+CCC(CC)(c1ccc(O)cc1)c1c[nH]c2c(NS(C)(=O)=O)cccc12,CHEMBL4095106,0
+CCC(CC)(c1ccc2c(c1)OCCO2)c1c[nH]c2c(NS(C)(=O)=O)cccc12,CHEMBL4096451,0
+CCC(CC)(c1ccc2ncsc2c1)c1c[nH]c2c(NS(C)(=O)=O)cccc12,CHEMBL4061086,0
+CCC(CC)(c1ccccc1)c1c[nH]c2c(NS(C)(=O)=O)cccc12,CHEMBL4066039,0
+CCC(CO)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cc(C#N)cc21,CHEMBL4526545,0
+CCC(Cc1c(C)cccc1C)NS(=O)(=O)c1c(C)cc(C)cc1C,CHEMBL3094472,0
+CCC(O)(Cc1cc2ccncc2[nH]1)CC(C)(C)c1cc(F)ccc1OC,CHEMBL3233270,0
+CCC(O)C(CC(F)F)(c1ccc(C(F)(F)F)cc1)n1ncc2c(NS(C)(=O)=O)cccc21,CHEMBL4105147,0
+CCC(O)C(CC)(c1ccc(Br)cc1)n1ncc2c(NS(C)(=O)=O)cccc21,CHEMBL4091159,0
+CCC(O)C(CC)(c1ccc(C(F)(F)F)cc1)n1ncc2c(NS(C)(=O)=O)cc(F)cc21,CHEMBL4103277,0
+CCC(O)C(CC)(c1ccc(C(F)(F)F)cc1)n1ncc2c(NS(C)(=O)=O)cccc21,CHEMBL4085347,0
+CCC(c1ccc(Br)cc1)(C(C)O)n1ncc2c(NS(C)(=O)=O)cccc21,CHEMBL4070216,0
+CCC(c1ccc(C(F)(F)F)cc1)(C(O)C(F)F)n1ncc2c(NS(=O)(=O)CC)cc(F)cc21,CHEMBL4079411,0
+CCC(c1ccc(C(F)(F)F)cc1)(C(O)C(F)F)n1ncc2c(NS(=O)(=O)CC)cccc21,CHEMBL4097445,0
+CCC(c1ccc(C(F)(F)F)cc1)(C(O)C(F)F)n1ncc2c(NS(C)(=O)=O)cccc21,CHEMBL4087287,0
+CCC1(c2ccco2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21,CHEMBL501080,0
+CCC12C=CC3=C4CCC(=O)C=C4CCC3C1CC[C@@H]2O,CHEMBL131573,0
+CCC12C=CC3=C4CCC(=O)C=C4CCC3C1CC[C@]2(C)O,CHEMBL434424,0
+CCC12C=CC3=C4CCC(=O)C=C4C[C@@H](C)C3C1CC[C@]2(C)O,CHEMBL131454,0
+CCC12CCC3=C4CCC(=O)C=C4CCC3C1CC[C@@H]2O,CHEMBL132444,0
+CCC12CCC3C4CCC(=O)C=C4CCC3C1CC[C@@H]2O,CHEMBL338943,0
+CCC1CCNc2cc3oc(=O)cc(C(F)(F)F)c3cc21,CHEMBL6843,0
+CCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F,CHEMBL388997,0
+CCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC1CC1,CHEMBL389481,0
+CCC1Nc2cc3oc(=O)cc(C(F)(F)F)c3cc2CC1C,CHEMBL6654,0
+CCCC12C=CC3=C4CCC(=O)C=C4CCC3C1CC[C@@H]2O,CHEMBL337496,0
+CCCC12CCC3=C4CCC(=O)C=C4CCC3C1CC[C@@H]2O,CHEMBL128739,0
+CCCC12CCC3C4CCC(=O)C=C4CCC3C1CC[C@@H]2O,CHEMBL274498,0
+CCCC1CCNc2cc3oc(=O)cc(C(F)(F)F)c3cc21,CHEMBL6855,0
+CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,CHEMBL1961797,0
+CCCC[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C,CHEMBL566387,0
+CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1,CHEMBL2153191,0
+CCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1F,CHEMBL4296682,0
+CCN(C[C@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl,CHEMBL455662,0
+CCN1CCOc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21,CHEMBL224204,0
+CCNC(=O)CC1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2,CHEMBL4560632,0
+CCO/N=C1/c2c(cc(F)c(-c3cccc4c(C)c[nH]c34)c2F)NC(C)(C)C1O,CHEMBL1762210,0
+CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,CHEMBL1961796,0
+CCS(=O)(=O)Nc1cc(F)c(-c2ccc(C#N)n2C)c(F)c1,CHEMBL2203836,0
+CCS(=O)(=O)c1cc2cc(CC(O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1,CHEMBL3358950,0
+CCS(=O)(=O)c1cc2cc(CC(O)(CC(C)(C)c3ccccc3C(N)=O)C(F)(F)F)[nH]c2cn1,CHEMBL3358949,0
+CC[C@@H]1COc2c(ccc3[nH]c(=O)cc(C(F)(F)F)c23)N1,CHEMBL246607,0
+CC[C@@H]1COc2c(ccc3[nH]c(=O)cc(C(F)(F)F)c23)N1CC(F)(F)F,CHEMBL250897,0
+CC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cc(F)cc3nc(C)ncc23)c2ccc(F)c(O)c21,CHEMBL4090392,0
+CC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3[nH]c(=O)ccc23)c2cc(F)c(F)c(O)c21,CHEMBL3962413,0
+CC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3nc(C)ccc23)c2ccc(F)c(O)c21,CHEMBL4069357,0
+CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(C(F)(F)F)c1,CHEMBL4088914,0
+CCc1cn(CCO)c(CC)c1Oc1ccc(C#N)cc1,CHEMBL1084770,0
+CCc1nn(C)c2ncc(C(=O)NCC3Cc4ccccc4C3)c(Cl)c12,CHEMBL1089350,0
+CCn1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@H](C)c3ccccc3)C2=O)cn1,CHEMBL2407857,0
+CCn1ncc2c(Cl)c(C(=O)NCc3ccc(C)cc3C)cnc21,CHEMBL1093602,0
+CN(C)C(=O)[C@@]12CN(Cc3ccccc3)C[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,CHEMBL4217942,0
+CN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1,CHEMBL1911270,0
+CN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1F,CHEMBL1911272,0
+CN(C)S(=O)(=O)Nc1ccc(CC23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)cc1,CHEMBL248027,0
+CN(C)c1ccc(CC23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)cc1,CHEMBL247638,0
+CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5cncnc5)C[C@H]4[C@@H]3CC[C@@H]12,CHEMBL551269,0
+CN1C[C@H](O)[C@@H](n2/c(=N\C#N)[nH]c3cc(/C=C4\c5ccccc5COc5cc(F)ccc54)ccc32)C1,CHEMBL4067668,0
+CN1c2cc3c(cc2[C@H]2CCCC[C@H]21)c(C(F)(F)F)cc(=O)n3C,CHEMBL161892,0
+CNC(=O)C[C@@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2,CHEMBL4470069,0
+CNC(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)OC2,CHEMBL4585636,0
+CNC(=O)Cn1cc(C2CC2)c(Oc2ccc(C#N)cc2)c1C1CC1,CHEMBL1083754,0
+CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F,CHEMBL1082407,0
+CNC(=O)c1ccccc1C(C)(C)CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F,CHEMBL3358943,0
+CNS(=O)(=O)c1cccc(C=C2c3ccccc3CCc3ccccc32)c1,CHEMBL3120315,0
+COCCC[C@H]1C[C@@]2(C)C(CC[C@@]23CCC(=O)O3)C2CCC3=CC(=O)CCC3=C21,CHEMBL78449,0
+COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1,CHEMBL5280308,0
+COc1cc(CNC(=O)C2(Cc3ccccc3)CC(=O)N([C@H](C)c3ccccc3)C2=O)cc(OC)c1,CHEMBL2407656,0
+COc1cc(CNC(=O)C2(Cc3ccccc3)CCN(Cc3ccccc3)C2)cc(OC)c1,CHEMBL2407655,0
+COc1cc(CNC(=O)C2(Cc3ccccc3)CCN([C@H](C)c3ccccc3)C2=O)cc(OC)c1,CHEMBL2407657,0
+COc1cc(CNC(=O)C2(Cc3ccccc3)CN(Cc3ccccc3)C(=O)N2)cc(OC)c1,CHEMBL2407654,0
+COc1cc(CNC(=O)C2(Cc3ccccc3)CN(Cc3ccccc3)C(=O)O2)cc(OC)c1,CHEMBL2407658,0
+COc1cc(CNC(=O)[C@@]2(Cc3ccc(Cl)cc3)OC(=O)N([C@H](C)c3ccccc3)C2=O)cc(OC)c1,CHEMBL2407636,0
+COc1cc(CNC(=O)[C@@]2(Cc3ccc4ccccc4c3)OC(=O)N([C@H](C)c3ccccc3)C2=O)cc(OC)c1,CHEMBL2407639,0
+COc1cc(CNC(=O)[C@@]2(Cc3ccc4nonc4c3)OC(=O)N([C@H](C)c3ccccc3)C2=O)cc(OC)c1,CHEMBL2407640,0
+COc1cc(CNC(=O)[C@@]2(Cc3cccc4nonc34)OC(=O)N([C@H](C)c3ccccc3)C2=O)cc(OC)c1,CHEMBL2407641,0
+COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)NC(=O)N(Cc3ccccc3)C2=O)cc(OC)c1,CHEMBL2407652,0
+COc1cc(CNC(=O)[C@@]2(Cc3ccncc3)OC(=O)N(Cc3ccccc3)C2=O)cc(OC)c1,CHEMBL2407871,0
+COc1cc(CNC(=O)[C@H]2OC(=O)N(Cc3ccccc3)C2=O)cc(OC)c1,CHEMBL2407870,0
+COc1cc(CNC(=O)[C@]2(Cc3ccccc3)C(=O)N(Cc3ccccc3)C(=O)N2C)cc(OC)c1,CHEMBL2407653,0
+COc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc(F)c1F,CHEMBL313062,0
+COc1cc2c(cc1-c1c(C)noc1C)C(C)(C)C(=O)C(C)(C)N2,CHEMBL3582111,0
+COc1ccc(-c2c[nH]c3c(NS(C)(=O)=O)cccc23)cc1F,CHEMBL3605931,0
+COc1ccc(-c2cncnc2)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F,CHEMBL1254174,0
+COc1ccc(-c2cncnc2)cc1C(C)(C)C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F,CHEMBL1254264,0
+COc1ccc(CC(O)(CC(C)(C)c2cc(F)ccc2OC)C(F)(F)F)cc1,CHEMBL235536,0
+COc1ccc(CC23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)cc1,CHEMBL401013,0
+COc1ccc(F)cc1C(C)(C)CC(C)(O)Cc1cc2ccncc2[nH]1,CHEMBL3233269,0
+COc1ccc(F)cc1C(C)(C)CC(O)(CCCc1ccccc1)C(F)(F)F,CHEMBL236406,0
+COc1ccc(F)cc1C(C)(C)CC(O)(CCc1ccccc1)C(F)(F)F,CHEMBL396669,0
+COc1ccc(F)cc1C(C)(C)CC(O)(CN1CCC(=O)CC1)C(F)(F)F,CHEMBL218778,0
+COc1ccc(F)cc1C(C)(C)CC(O)(CN1CCOCC1)C(F)(F)F,CHEMBL219205,0
+COc1ccc(F)cc1C(C)(C)CC(O)(CNc1ccc2c(=O)onc(C)c2c1)C(F)(F)F,CHEMBL1257221,0
+COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cccc2nc(C)ccc12)C(F)(F)F,CHEMBL1257454,0
+COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cccc2ncccc12)C(F)(F)F,CHEMBL1257343,0
+COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F,CHEMBL3358935,0
+COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc[n+]([O-])cc2[nH]1)C(F)(F)F,CHEMBL1254821,0
+COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccccn2n1)C(F)(F)F,CHEMBL1255079,0
+COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C1CC1,CHEMBL3233274,0
+COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C1CCC1,CHEMBL3233275,0
+COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ncccc2[nH]1)C(F)(F)F,CHEMBL1254820,0
+COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F,CHEMBL3126940,0
+COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(C)cc1)C(F)(F)F,CHEMBL235060,0
+COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(C)c1)C(F)(F)F,CHEMBL236748,0
+COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(Cl)c1)C(F)(F)F,CHEMBL391076,0
+COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccccc1)C(F)(F)F,CHEMBL400628,0
+COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccccc1Br)C(F)(F)F,CHEMBL392309,0
+COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccccc1C)C(F)(F)F,CHEMBL236747,0
+COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)cc1)C(F)(F)F,CHEMBL219290,0
+COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc2ccncc21)C(F)(F)F,CHEMBL1254995,0
+COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccnc1)C(F)(F)F,CHEMBL435753,0
+COc1ccc(F)cc1C(C)(C)CC(O)(Cn1cnc(=O)c2ccccc21)C(F)(F)F,CHEMBL219068,0
+COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F,CHEMBL1253818,0
+COc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C2CC2)cn1,CHEMBL3937635,0
+COc1ccc2c(c1)CCC1=CC(=O)CC[C@@]12Cc1ccccc1,CHEMBL82307,0
+COc1ccc2c(c1)CCC1=CC(=O)CC[C@]12Cc1ccccc1,CHEMBL78807,0
+COc1cccc(-c2ccccc2CNC(=O)c2cnc3c(c(C)nn3C)c2Cl)c1,CHEMBL1089743,0
+COc1cccc(-n2nccc2-c2ccnc(NC(N)=O)c2)c1,CHEMBL3643661,0
+COc1cccc(CC23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)c1,CHEMBL250288,0
+COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(F)(F)F)c1,CHEMBL4072756,0
+COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccccc1)O2,CHEMBL65021,0
+COc1ncc(C#N)cc1-c1ccc([C@@H](C)NS(=O)(=O)c2cn(C)nc2C(F)(F)F)cc1,CHEMBL1645403,0
+CS(=O)(=O)Nc1ccc(C=C2c3ccccc3CCc3ccccc32)cc1,CHEMBL3120323,0
+CS(=O)(=O)Nc1ccc2c(c1)N(Cc1ccccc1)Cc1ccccc1-2,CHEMBL72182,0
+CS(=O)(=O)Nc1ccccc1C=C1c2ccccc2CCc2ccccc21,CHEMBL3120322,0
+CSc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)NC12CC3CC(CC(C3)C1)C2,CHEMBL3220543,0
+C[C@@H](CN1CCOCC1)n1/c(=N\C#N)[nH]c2cc(/C=C3/c4ccc(F)cc4OCc4c(F)cccc43)ccc21,CHEMBL4068598,0
+C[C@@H](CN1CCOCC1)n1/c(=N\C#N)[nH]c2cc(/C=C3\c4ccc(F)cc4COc4cc(F)ccc43)ccc21,CHEMBL4083760,0
+C[C@@H](CN1CCOCC1)n1/c(=N\C#N)[nH]c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc21,CHEMBL4101755,0
+C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O,CHEMBL1829763,0
+C[C@@H]1CC2=CC(=O)CCC2=C2C=CC3(C)C(CC[C@]3(C)O)C21,CHEMBL128880,0
+C[C@@H]1CC2=CC(=O)CCC2=C2CCC3(C)C(CC[C@]3(C)O)C21,CHEMBL338287,0
+C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@@H]21,CHEMBL425863,0
+C[C@@H]1CC[C@H]([C@@H](O)C(F)(F)F)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1,CHEMBL467888,0
+C[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2F)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1,CHEMBL4748750,0
+C[C@@H]1COc2c(ccc3[nH]c(=O)cc(C(F)(F)F)c23)N1CC(F)(F)F,CHEMBL395596,0
+C[C@@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2,CHEMBL4445440,0
+C[C@@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N1,CHEMBL351465,0
+C[C@@]1(C(=O)Nc2nccs2)CC2(C#N)c3ccccc3C1c1ccccc12,CHEMBL473801,0
+C[C@@]1(C(=O)Nc2nccs2)CC2c3ccccc3C1c1ccccc12,CHEMBL514646,0
+C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,CHEMBL1551,0
+C[C@H](CN1CCOCC1)n1/c(=N\C#N)[nH]c2cc(/C=C3/c4ccc(F)cc4OCc4c(F)cccc43)ccc21,CHEMBL4091539,0
+C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)NCc3cccnc3)c2)c1)c1ccc2c(c1)OCCO2,CHEMBL3666813,0
+C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)NCc3cccnc3)c2)c1)c1ccc2c(c1)OCOC2,CHEMBL3666814,0
+C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCOC3)c2)c1)c1ccc2c(c1)OCCO2,CHEMBL3666807,0
+C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)c1)c1ccc2c(c1)OCCO2,CHEMBL3666805,0
+C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1,CHEMBL3915997,0
+C[C@H](NC(=O)CO)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc(S(C)(=O)=O)cc1,CHEMBL3964502,0
+C[C@H](NS(=O)(=O)C1CC1)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc(S(C)(=O)=O)cc1,CHEMBL3977631,0
+C[C@H](NS(=O)(=O)C1CC1)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1,CHEMBL3914142,0
+C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCCc2ccccn2)C1=O,CHEMBL2407867,0
+C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCCc2cn[nH]c2)C1=O,CHEMBL2407869,0
+C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCCc2nnc[nH]2)C1=O,CHEMBL2407868,0
+C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCc2ccc(S(C)(=O)=O)cc2)C1=O,CHEMBL2407675,0
+C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCc2ccccn2)C1=O,CHEMBL2407860,0
+C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCc2cccnc2)C1=O,CHEMBL2407859,0
+C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCc2ccncc2)C1=O,CHEMBL2407858,0
+C[C@H]1CC[C@H]2Nc3cc4c(cc3[C@H]2C1)c(C(F)(F)F)cc(=O)n4C,CHEMBL165803,0
+C[C@H]1C[C@@]2(C)C(CC[C@@]23CCC(=O)O3)C2CCC3=CC(=O)CCC3=C21,CHEMBL79191,0
+C[C@](O)(Cn1cc(Br)c(F)n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,CHEMBL4746345,0
+C[C@](O)(Cn1cc(C#N)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,CHEMBL4776248,0
+C[C@](O)(Cn1cc(F)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,CHEMBL4783581,0
+C[C@](O)(Cn1cc(F)cn1)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1,CHEMBL4781335,0
+C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,CHEMBL2106801,0
+C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5cccc(Cl)c5)C[C@@]4(C(=O)SCF)[C@@]3(C)C[C@H](O)[C@@]12F,CHEMBL4213791,0
+C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1,CHEMBL1463345,0
+C[C@]12CCC3=C4CCC(=O)C=C4CCC3C1CC[C@@]21CCC(=O)O1,CHEMBL78632,0
+C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O,CHEMBL2311179,0
+C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O,CHEMBL757,0
+C[C@]12C[C@H](CCCO)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]21CCC(=O)O1,CHEMBL80278,0
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(F)cc1,CHEMBL79807,0
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccccc1,CHEMBL81591,0
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1ccc(F)cc1,CHEMBL311034,0
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(F)cc1,CHEMBL311662,0
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccsc1,CHEMBL310570,0
+C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C(F)(F)F,CHEMBL569061,0
+C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C1CC1,CHEMBL584522,0
+C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C1CCOCC1,CHEMBL572355,0
+C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(C#N)cc1,CHEMBL572357,0
+C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(F)cc1,CHEMBL577945,0
+C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1cccc(C#N)c1,CHEMBL566600,0
+C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccccc1,CHEMBL569544,0
+C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccccn1,CHEMBL583859,0
+C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1cccnc1,CHEMBL583625,0
+C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccncc1,CHEMBL566823,0
+C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccsc1,CHEMBL569044,0
+Cc1[nH]c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c(C)c1-c1ccccc1C(F)(F)F,CHEMBL4061995,0
+Cc1[nH]c2ccccc2c1-c1ccccc1,CHEMBL3605920,0
+Cc1c(N[C@@H]2COC[C@@]2(C)O)ccc(C#N)c1Cl,CHEMBL3764446,0
+Cc1cc(-c2cc3c(c4c2CCC4)NC(C)(C)C(=O)C3(C)C)n(C)n1,CHEMBL3582117,0
+Cc1cc(C(=O)NCCc2ccccc2)c(C)n1-c1ccccc1C(F)(F)F,CHEMBL4070726,0
+Cc1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)n1-c1ccccc1C(F)(F)F,CHEMBL4073337,0
+Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1,CHEMBL3261407,0
+Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1,CHEMBL1163598,0
+Cc1ccc(C(C)(C)CC(O)(Cc2cc3cc(S(C)(=O)=O)ncc3[nH]2)C(F)(F)F)c(C(N)=O)c1,CHEMBL3358948,0
+Cc1ccc(C(C)(c2c[nH]c3c(NS(C)(=O)=O)cccc23)C2CC2)cc1,CHEMBL4098906,0
+Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(-c3cccnc3)ncc2[nH]1)C(F)(F)F,CHEMBL3126936,0
+Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(C(C)C)ncc2[nH]1)C(F)(F)F,CHEMBL3126934,0
+Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(N3CCCC3)ncc2[nH]1)C(F)(F)F,CHEMBL3126937,0
+Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(N3CCS(=O)(=O)CC3)ncc2[nH]1)C(F)(F)F,CHEMBL3126939,0
+Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nccnc2[nH]1)C(F)(F)F,CHEMBL3126955,0
+Cc1ccc(O)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F,CHEMBL373567,0
+Cc1ccc2c(NCC(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)cccc2n1,CHEMBL1257572,0
+Cc1ccc2c(N[C@H]3c4ccc(F)c(O)c4[C@H](C)C[C@]3(O)C(F)(F)F)cccc2n1,CHEMBL4098118,0
+Cc1cn(C)c(-c2cc3c(c4c2CCC4)NC(C)(C)C(=O)C3(C)C)n1,CHEMBL3582118,0
+Cc1cnc(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)s1,CHEMBL474770,0
+Cc1cnn(C)c1-c1cc2c(c3c1CCC3)NC(C)(C)C(=O)C2(C)C,CHEMBL3582115,0
+Cc1nc(-c2ccc3c(c2)NC(=O)CO3)c(-c2ccccc2)[nH]1,CHEMBL1928880,0
+Cc1nc(-c2ccc3c(c2)NC(=O)CO3)c(-c2ccccc2)s1,CHEMBL1928879,0
+Cc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1,CHEMBL1093532,0
+Cc1ncc2c(N[C@H]3c4ccc(F)c(O)c4C(C)(C)C[C@]3(O)C(F)(F)F)cc(F)cc2n1,CHEMBL4064352,0
+Cc1ncn(C)c1-c1cc2c(c3c1CCC3)NC(C)(C)C(=O)C2(C)C,CHEMBL3582116,0
+Cc1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2,CHEMBL3337732,0
+Cc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)CNc1cccc2c1cnn2-c1ccc(F)nc1,CHEMBL3261425,0
+Cc1noc(C)c1-c1cc2c(c3c1CCC3)NC(C)(C)C(=O)C2(C)C,CHEMBL3582112,0
+Cc1noc(C)c1-c1cc2c(c3c1CCCC3)NC(C)(C)C(=O)C2(C)C,CHEMBL3582113,0
+Cc1noc(C)c1-c1cc2c(c3c1OCO3)NC(C)(C)C(=O)C2(C)C,CHEMBL3582114,0
+Cc1noc(C)c1-c1cc2c(cc1Cl)NC(C)(C)C(=O)C2(C)C,CHEMBL3582110,0
+Cc1noc(C)c1-c1ccc(CNC(=O)c2cnc3c(c(C)nn3C)c2Cl)cc1,CHEMBL1093774,0
+Cn1c(C#N)ccc1-c1ccc(/C(=N\O)C(C)(C)C)cc1,CHEMBL1209298,0
+Cn1c(C#N)ccc1-c1ccc(C(=O)C(C)(C)C)cc1,CHEMBL1209236,0
+Cn1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21,CHEMBL1672543,0
+N#C/N=c1/[nH]c2cc(/C=C3/c4ccc(F)cc4OCc4c(F)cccc43)ccc2n1[C@@H]1C[C@@H]2COCCN2C1,CHEMBL4094179,0
+N#C/N=c1/[nH]c2cc(/C=C3/c4ccc(F)cc4OCc4c(F)cccc43)ccc2n1[C@@H]1C[C@H]2COCCN2C1,CHEMBL4104314,0
+N#C/N=c1/[nH]c2cc(/C=C3/c4ccc(F)cc4OCc4c(F)cccc43)ccc2n1[C@H]1C[C@H]2COCCN2C1,CHEMBL4066645,0
+N#Cc1cc(F)cc(-c2ccc3c(c2)C(c2ccco2)(c2ccco2)OCC(=O)N3)c1,CHEMBL487116,0
+N#Cc1ccc(-n2ccc(CC(=O)Nc3ccc(F)cc3)n2)cc1C(F)(F)F,CHEMBL5177079,0
+N#Cc1ccc(-n2ccc(CC(=O)Nc3ccc(F)nc3)n2)cc1C(F)(F)F,CHEMBL5203294,0
+N#Cc1ccc(-n2ccc(CC(=O)Nc3ccc(F)nc3)n2)cc1Cl,CHEMBL5201101,0
+N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)cc1C#N,CHEMBL1214904,0
+N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)cc1C(F)(F)F,CHEMBL1214903,0
+N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2cccnc2)cc1,CHEMBL1214906,0
+N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccncc2)cc1,CHEMBL1214905,0
+N#Cc1ccc(N2N=C(c3ccc4[nH]c(=O)oc4c3)CC2c2ccc(C(=O)O)cc2)cc1,CHEMBL1215756,0
+N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1O,CHEMBL1215554,0
+NC(=O)/N=c1/[nH]c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc2n1[C@H]1C[C@@H]2COCCN2C1,CHEMBL4078561,0
+NC(=O)C[C@H]1COCc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2,CHEMBL4470268,0
+NC(=O)Nc1cc(CC(O)c2cccc(F)c2)ccn1,CHEMBL3643672,0
+NCC[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2,CHEMBL4588402,0
+Nc1cccc(C=C2c3ccccc3CCc3ccccc32)c1,CHEMBL3120316,0
+O=C(O)c1ccc(C2=NN(c3ccc(C(=O)O)cc3)C(c3ccc(F)cc3)C2)cc1,CHEMBL1214764,0
+O=C1C=C2CCc3cc(O)ccc3[C@@]2(Cc2ccccc2)CC1,CHEMBL310370,0
+O=C1C=C2CCc3cc(O)ccc3[C@]2(Cc2ccccc2)CC1,CHEMBL78646,0
+O=C1CC[C@@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@@H]2C1,CHEMBL310180,0
+O=C1COc2ccc(C(=O)N3c4ccc(Cl)cc4C[C@@H]3CCO)cc2N1,CHEMBL4463126,0
+O=C1COc2ccc(S(=O)(=O)N(Cc3cccnc3)c3ccc(F)cc3)cc2N1,CHEMBL3775253,0
+O=C1O[C@@](Cc2ccccc2)(C(=O)NCc2ccccc2)C(=O)N1Cc1ccccc1,CHEMBL2407662,0
+O=C1O[C@](Cc2ccccc2)(C(=O)NCc2nccs2)C(=O)N1Cc1ccccc1,CHEMBL2407861,0
+O=c1[nH]c(N2CCC(Cc3ccccc3)CC2)c(Cc2ccccc2)c(=O)[nH]1,CHEMBL230570,0
+O=c1cc(C(F)(F)F)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1,CHEMBL436784,0
+O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCC1CCCCN31,CHEMBL226609,0
+O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCCN3CC(F)(F)F,CHEMBL227783,0
+O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCCN3CC1CC1,CHEMBL227784,0
+O=c1cc(C(F)(F)F)c2cc3c(cc2o1)NCCC3C(F)(F)F,CHEMBL267270,0
+O=c1cc(C(F)(F)F)c2ccc(OCc3ccc(Br)cc3)cc2o1,CHEMBL4087723,0
+OC[C@@H]1CCC[C@H](c2ccc(O)cc2)CC1,CHEMBL4290786,0
+OC[C@H]1CC[C@H](c2ccc(O)cc2)CC1,CHEMBL4526434,0
+Oc1ccc2c(c1)CC[C@@H]1C[C@@](O)(C#CCl)CC[C@@]21Cc1ccccc1,CHEMBL77779,0

topu-lbvs-full/mcr/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "mcr",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:43.324636",
+  "n_actives_total": 933,
+  "n_inactives_raw": 9330,
+  "n_inactives_working": 9330,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 793,
+  "train_inactives": 7930,
+  "train_total": 8723,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.84994640943194,
+  "val_actives": 140,
+  "val_inactives": 1400,
+  "val_total": 1540,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15005359056806003,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 10,
+  "test_inactives": 400,
+  "test_total": 410,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1994_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1994_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/mcr/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "mcr",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:47.050295",
+  "n_actives_total": 933,
+  "n_inactives_raw": 9330,
+  "n_inactives_working": 9330,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 793,
+  "train_inactives": 7930,
+  "train_total": 8723,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.84994640943194,
+  "val_actives": 140,
+  "val_inactives": 1400,
+  "val_total": 1540,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15005359056806003,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 10,
+  "test_inactives": 400,
+  "test_total": 410,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1994_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1994_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/mcr/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "mcr",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:49.225003",
+  "n_actives_total": 933,
+  "n_inactives_raw": 9330,
+  "n_inactives_working": 9330,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 793,
+  "train_inactives": 7930,
+  "train_total": 8723,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.84994640943194,
+  "val_actives": 140,
+  "val_inactives": 1400,
+  "val_total": 1540,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15005359056806003,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 10,
+  "test_inactives": 400,
+  "test_total": 410,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1994_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1994_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/met/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "met",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:43.378724",
+  "n_actives_total": 3701,
+  "n_inactives_raw": 37010,
+  "n_inactives_working": 37010,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 3145,
+  "train_inactives": 31450,
+  "train_total": 34595,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8497703323426101,
+  "val_actives": 556,
+  "val_inactives": 5560,
+  "val_total": 6116,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.1502296676573899,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 76,
+  "test_inactives": 3040,
+  "test_total": 3116,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL3717_final_ecfp4.npz",
+  "topu_npz": "CHEMBL3717_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}