Add files using upload-large-folder tool

topu-lbvs-full/parp1/CHEMBL3105_topUnbiased.csv

@@ -0,0 +1,821 @@
+smiles,ID,is_active
+CCC(=O)Nc1ccc(-c2ccc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)cc2)cc1,CHEMBL3593994,1
+CCN(CCNC(=O)OC(C)(C)C)C(=O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F,CHEMBL3900192,1
+CCc1cnc2c(C(N)=O)cccc2c1,CHEMBL453989,1
+CN1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1,CHEMBL3593716,1
+COc1ccc(-c2cc3[nH]c(=O)c4ccccc4n3n2)cc1OC,CHEMBL563402,1
+COc1ccc(C(=O)C2CCN(C3CCN(Cc4nc5c(c(=O)[nH]4)COCC5)C3=O)CC2)cc1,CHEMBL3929005,1
+C[C@@H]1CN(Cc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)CCN1,CHEMBL5203682,1
+C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1,CHEMBL3092537,1
+Cc1cccc2c(O)nc(-c3ccc(N)cc3)nc12,CHEMBL541203,1
+NC(=O)c1cccc2[nH]c(C3(N)CC3)nc12,CHEMBL448924,1
+NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccsc3)CC1)C2,CHEMBL3606010,1
+NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4ncccn4)CC3)cc1)C2=O,CHEMBL4591947,1
+O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(Br)cc1,CHEMBL322133,1
+O=C(Nc1cccc2c(=O)[nH]ccc12)c1ccc(C(F)(F)F)cc1,CHEMBL1767048,1
+O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(CCO)CC1,CHEMBL493307,1
+O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)Cc2cccs2)CC1,CHEMBL2419698,1
+O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CCCC2)CC1,CHEMBL481881,1
+O=C1NCCc2c(-c3ccccc3)[nH]c3cccc1c23,CHEMBL147663,1
+O=c1[nH]c(-c2ccc(O)cc2)nc2ccccc12,CHEMBL3289108,1
+O=c1[nH]cnc2ccc(F)cc12,CHEMBL1949843,1
+C#CCN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1,CHEMBL3965278,0
+C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12,CHEMBL136356,0
+C=CCC1c2nnc(C(F)(F)F)n2C(C)CN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F,CHEMBL3921468,0
+C=CCC1c2nnc(C(F)(F)F)n2CCN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F,CHEMBL3934965,0
+C=CCNC(=O)CCC(=O)Nc1cccc(C(=O)NCC=C)c1,CHEMBL3414758,0
+C=CCNC(=S)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12,CHEMBL4577295,0
+C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1,CHEMBL180920,0
+CC#Cc1cc(C)c2nc(CSc3ncccn3)[nH]c(=O)c2c1,CHEMBL5173275,0
+CC#Cc1ccc2c(=O)[nH]c(CSc3ccc(C(=O)O)cc3)nc2c1C,CHEMBL5207717,0
+CC#Cc1ccc2c(=O)[nH]c(CSc3ncccn3)nc2c1C,CHEMBL5191676,0
+CC(=O)N1CCC(c2nc3c(C(N)=O)c(F)ccc3[nH]2)CC1,CHEMBL4559177,0
+CC(=O)N1CCC(c2nc3cncc4c3n2CCNC4=O)CC1,CHEMBL4579910,0
+CC(=O)N1CCCC(c2nc3c(C(N)=O)c(F)ccc3[nH]2)C1,CHEMBL4466469,0
+CC(=O)N1CCC[C@@]1(C)c1nc2c(C(N)=O)c(F)ccc2[nH]1,CHEMBL4456584,0
+CC(=O)N1CCN(Cc2cccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)c2)CC1,CHEMBL5207079,0
+CC(=O)Nc1cc(-c2nc3c(C(=O)O)cc(C)cc3[nH]2)ccc1-c1ccccc1,CHEMBL3593807,0
+CC(=O)Nc1ccc(-c2ccc(-c3nc4c(C(=O)O)cc(C)cc4[nH]3)cc2)cc1,CHEMBL3593251,0
+CC(=O)Nc1ccc(-c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)cc1,CHEMBL3593986,0
+CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(Oc3ccc(Cl)nn3)cc2)cc1,CHEMBL5398459,0
+CC(=O)Nc1cccc(-c2ccc(-c3nc4c(C(=O)O)cc(C)cc4[nH]3)cc2)c1,CHEMBL3593802,0
+CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(Oc3ccc(Cl)nn3)cc2)c1,CHEMBL5432669,0
+CC(=O)Nc1ccccc1-c1ccc(-c2nc3c(C(=O)O)cc(C)cc3[nH]2)cc1,CHEMBL3593803,0
+CC(=O)Nc1nnc2n1CCCS2,CHEMBL2425793,0
+CC(=O)Nc1nnc2n1CCS2,CHEMBL1714570,0
+CC(C)(C)C(=O)Nc1cccc2c(=O)[nH]ccc12,CHEMBL1767060,0
+CC(C)(C)CC(=O)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1,CHEMBL5208301,0
+CC(C)(C)CC(NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1,CHEMBL3092545,0
+CC(C)(C)CN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1,CHEMBL3929923,0
+CC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)CC1,CHEMBL5197494,0
+CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2N)C1,CHEMBL4097709,0
+CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2O)C1,CHEMBL4079674,0
+CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2[N+](=O)[O-])C1,CHEMBL4105422,0
+CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)cnc2Br)C1,CHEMBL4089975,0
+CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cncc(Cn3c(=O)[nH]c(=O)c4ccccc43)c2)C1,CHEMBL4060222,0
+CC(C)(C)OC(=O)NC1CCCN(Cc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)C1,CHEMBL5180477,0
+CC(C)(C)OC(=O)NC1CCCN(Cc2cccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)c2)C1,CHEMBL5172267,0
+CC(C)(C)OC(=O)NC1CCN(C(=O)c2nc3c(C(N)=O)cc(F)cc3[nH]2)C1,CHEMBL4075678,0
+CC(C)(C)OC(=O)NC1CCN(Cc2cccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)c2)CC1,CHEMBL5197091,0
+CC(C)(C)c1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1,CHEMBL5207864,0
+CC(C)(C)c1ccc(-c2cc3[nH]c(=O)c4ccccc4n3n2)cc1,CHEMBL564898,0
+CC(C)(C)c1ccc(-c2cn3ccnc3c(=O)[nH]2)cc1,CHEMBL5274180,0
+CC(C)(C)c1ccc(-c2cn3cncc3c(=O)[nH]2)cc1,CHEMBL5275231,0
+CC(C)(C)c1ccc(-c2nc3c(sc4ccccc43)c(=O)[nH]2)cc1,CHEMBL3344072,0
+CC(C)(C)c1ccc(C(=O)Nc2nnc3n2CCCS3)cc1,CHEMBL2425790,0
+CC(C)(C)c1ccc(C(=O)Nc2nnc3n2CCS3)cc1,CHEMBL1594868,0
+CC(C)(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1,CHEMBL3594137,0
+CC(C)(C)c1nn2c(SCC(=O)c3ccc(Cl)c(Cl)c3)nnc2[nH]c1=O,CHEMBL2440880,0
+CC(C)(Cc1nc2ccccc2[nH]1)NC(=O)c1ccc(/C=C2\Oc3c(C(N)=O)cccc3C2=O)cc1,CHEMBL4475399,0
+CC(C)CC(=O)Nc1nnc2n1CCCS2,CHEMBL2425792,0
+CC(C)CC(=O)Nc1nnc2n1CCS2,CHEMBL1707591,0
+CC(C)CN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1,CHEMBL2419701,0
+CC(C)CN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1,CHEMBL3605993,0
+CC(C)Cc1ccc([C@H](C)C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1,CHEMBL4792610,0
+CC(C)Cc1ccc([C@H](C)C(=O)NCCCCN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1,CHEMBL4800481,0
+CC(C)N(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1,CHEMBL3907294,0
+CC(C)N1CCC(c2nc3c(C(N)=O)c(F)ccc3[nH]2)CC1,CHEMBL4576743,0
+CC(C)N1CCCC(c2nc3c(C(N)=O)c(F)ccc3[nH]2)C1,CHEMBL4544675,0
+CC(C)N1CCCC1c1nc2c(C(N)=O)c(F)ccc2[nH]1,CHEMBL4526294,0
+CC(C)N1CCCC1c1nc2c(C(N)=O)cncc2[nH]1,CHEMBL2347905,0
+CC(C)N1CCCCC1c1nc2c(C(N)=O)c(F)ccc2[nH]1,CHEMBL4531980,0
+CC(C)N1CCC[C@@]1(C)c1nc2c(C(N)=O)c(F)ccc2[nH]1,CHEMBL4520368,0
+CC(C)N1CCN(Cc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)CC1,CHEMBL5172302,0
+CC(C)N1CCN(Cc2cccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)c2)CC1,CHEMBL5197234,0
+CC(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1,CHEMBL2431867,0
+CC(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1,CHEMBL3594136,0
+CC(C)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1,CHEMBL4064332,0
+CC(CC(=O)NCC(=O)c1ccc2ccccc2c1)n1c2c(c(=O)[nH]c1=O)CCCC2,CHEMBL110347,0
+CC(NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccn1,CHEMBL3092535,0
+CC(NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccncc1,CHEMBL3092543,0
+CC(c1ccc(F)cc1F)N(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1,CHEMBL3987175,0
+CC(c1cccs1)N(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1,CHEMBL3986804,0
+CC1(C)CC2=NNC(=O)c3cccc4c3c2c(n4Cc2ccccc2)C1,CHEMBL3934529,0
+CC1(C)CCC2N=C(CCCN3CC=C(c4ccccc4)CC3)NC(=O)C2C1,CHEMBL194404,0
+CC1(C)CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C(F)(F)F)n21,CHEMBL3949270,0
+CC1(C)CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(CF)n21,CHEMBL3893902,0
+CC1(C)OC(=O)N([C@H]2CC[C@@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1,CHEMBL3099717,0
+CC1(C)OC(=O)N([C@H]2CC[C@H](NC(=O)c3ccnc4cc(F)cnc34)CC2)[C@H]1c1ccccc1,CHEMBL2381936,0
+CC1(C)OC(=O)N([C@H]2CC[C@H](c3ccc(N)nc3)CC2)[C@H]1c1ccccc1,CHEMBL3098146,0
+CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1,CHEMBL3099716,0
+CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(C#N)c3)CC2)[C@H]1c1ccccc1,CHEMBL3099718,0
+CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4c(F)c(C#N)ccc43)CC2)[C@H]1c1ccccc1,CHEMBL2381946,0
+CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4cc(C#N)c(F)cc43)CC2)[C@H]1c1ccccc1,CHEMBL2381945,0
+CC1(C)Oc2ccccc2NC1=O,CHEMBL2407991,0
+CC1(CNC(=O)COc2cccc3c2CCCC3=O)CCN(C(=O)CCc2nc3ccccc3[nH]c2=O)CC1,CHEMBL4778543,0
+CC1(COc2ccc(/C=C3/SC(O)=NC3=O)cc2)CCCCC1,CHEMBL3685342,0
+CC1(N)CCN(Cc2cccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)c2)CC1,CHEMBL5188145,0
+CC1(NC(=O)OC(C)(C)C)CCN(Cc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)CC1,CHEMBL5178055,0
+CC1(NC(=O)OC(C)(C)C)CCN(Cc2cccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)c2)CC1,CHEMBL5203506,0
+CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C(CC(F)(F)F)c2nnc(C(F)(F)F)n21,CHEMBL3949758,0
+CC1Cc2cc(N)cc(C(N)=O)c2O1,CHEMBL3290463,0
+CC1Cc2cc([N+](=O)[O-])cc(C(N)=O)c2O1,CHEMBL3290462,0
+CC1Oc2cc(CN3CC=C(c4ccc(Cl)cc4)CC3)ccc2NC1=O,CHEMBL2408003,0
+CC1Oc2ccc(NC(=O)CNC(=O)c3ccccc3)cc2NC1=O,CHEMBL2440676,0
+CC1Oc2ccc(NC(=O)COc3ccc(F)cc3)cc2NC1=O,CHEMBL2440678,0
+CC1Oc2ccccc2NC1=O,CHEMBL2407990,0
+CC1c2nnc(CF)n2C(C)CN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F,CHEMBL3966173,0
+CCC(=O)N1CCN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)CC1,CHEMBL4076734,0
+CCC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1,CHEMBL3092525,0
+CCC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C(C)c2nnc(C(F)(F)F)n21,CHEMBL3927402,0
+CCC1Oc2ccc(CN3CC=C(c4ccc(Cl)cc4)CC3)cc2NC1=O,CHEMBL2408004,0
+CCCN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1,CHEMBL2419702,0
+CCCN1CCCC(c2nc3c(C(N)=O)c(F)ccc3[nH]2)C1,CHEMBL4471965,0
+CCCN1CCCC1c1nc2c(C(N)=O)c(F)ccc2[nH]1,CHEMBL4535327,0
+CCCN1CCCC1c1nc2c(C(N)=O)cncc2[nH]1,CHEMBL2347903,0
+CCCN1CCCCC1c1nc2c(C(N)=O)c(F)ccc2[nH]1,CHEMBL4445318,0
+CCCN1CCC[C@@]1(C)c1nc2c(C(N)=O)c(F)ccc2[nH]1,CHEMBL4472164,0
+CCCN1CCCc2c1c1cc(OC)ccc1[nH]c2=O,CHEMBL3649711,0
+CCCNCc1ccc(-c2[nH]c3cccc4c3c2C(=O)NNC4=O)cc1,CHEMBL3617769,0
+CCCc1c2c(c3c([nH]c4ccccc43)c1CC)C(=O)NC2=O,CHEMBL383830,0
+CCCc1ccc(-c2cc3[nH]c(=O)c4ccccc4n3n2)cc1,CHEMBL562909,0
+CCCn1c2c(c(=S)[nH]c1=O)CCC2,CHEMBL2440682,0
+CCN(CC)c1ccc(/C=N\Nc2nnc(C)c(=O)[nH]2)cc1,CHEMBL2440679,0
+CCN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1,CHEMBL2419703,0
+CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CC(=O)c3cc(C)c(C)cc3O2)cc1,CHEMBL5433754,0
+CCN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1,CHEMBL3605991,0
+CCN1CCCc2c1c1cc(OC)ccc1[nH]c2=O,CHEMBL3649714,0
+CCNC(=O)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12,CHEMBL4539724,0
+CCNC(=S)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12,CHEMBL4592125,0
+CCO/C=N/C1=C(C#N)C(c2cccs2)c2c([nH]c(=O)[nH]c2=O)O1,CHEMBL5271762,0
+CCOC(=O)C1CCCN(Cc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)C1,CHEMBL5186149,0
+CCOC(=O)CC1c2nnc(C(F)(F)F)n2C(C)CN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F,CHEMBL3977995,0
+CCOC(=O)c1ccc(NC(=S)N/N=C/c2cc(OC)c(OC)c(Br)c2Br)cc1,CHEMBL4797518,0
+CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4cccc5nccnc45)C3)n2-c2ccccc2F)nc1,CHEMBL5090849,0
+CCOc1ccc(C(=O)N2CCN(C(=O)c3csc(Cc4n[nH]c(=O)c5ccccc45)c3)CC2)cc1,CHEMBL3317911,0
+CC[C@@H](C)N(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1,CHEMBL4109734,0
+CC[C@@H]1CN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)CCN1,CHEMBL4060659,0
+CC[C@@H]1CN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)CCN1C(=O)OC(C)(C)C,CHEMBL4082414,0
+CC[C@H](C)CN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1,CHEMBL3964642,0
+CC[C@H](C)N(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1,CHEMBL3898270,0
+CC[N+]1(CC)CCN(CCOc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1,CHEMBL3649733,0
+CCc1cc(=O)[nH]c(CN2CCC(N3CCC(C(=O)c4ccc(OC)cc4)CC3)C2=O)n1,CHEMBL3900374,0
+CCc1cc2ncc(CN3CC4CC(C3)N4c3ccc(C(=O)NC)nc3)cc2[nH]c1=O,CHEMBL5191816,0
+CCc1cc2ncc(CN3CCN(c4ccc(C(N)C(F)(F)F)nc4)CC3)cc2[nH]c1=O,CHEMBL5208807,0
+CCc1ccc2c(c1)NC(=O)CO2,CHEMBL2407992,0
+CCc1ccc2c3c(c(=O)[nH]c2c1)CCCN3,CHEMBL3649745,0
+CCc1nc2c(Cc3ccc(C(=O)NO)cc3)cccc2c(=O)n1CCc1ccccc1,CHEMBL2425952,0
+CCc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCCc1ccccc1,CHEMBL2425962,0
+CCc1nc2cc(F)c(/C=C/C(=O)NO)cc2c(=O)n1CCc1ccccc1,CHEMBL2425968,0
+CN(C)C1CCN(Cc2ccc3c(c2)NC(=O)CO3)CC1,CHEMBL2407996,0
+CN(C)C1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C(F)(F)F)n21,CHEMBL3891009,0
+CN(C)Cc1ccc(-c2[nH]c3cccc4c3c2CNC4=O)cc1,CHEMBL344963,0
+CN(C)Cc1cccc(-c2[nH]c3cccc4c3c2CNC4=O)c1,CHEMBL148916,0
+CN(C)c1ccc(C2=Nc3cccc4c(=O)[nH]nc(c34)N2)cc1,CHEMBL3422689,0
+CN(C)c1ccc(CCN2CCC(Oc3ccc4[nH]c(=O)c5c(c4c3)CCSC5)CC2)cc1,CHEMBL1089020,0
+CN(C)c1ccc2c(c1)[nH]c(=O)c1cccnc12,CHEMBL3649742,0
+CN(C)c1cccc(C(N)=O)c1,CHEMBL123205,0
+CN(c1ccc(N2CCOCC2)c(F)c1)c1ccnc(Nc2ccc(C(=O)Nc3nc4ccccc4[nH]3)cc2)n1,CHEMBL5435323,0
+CN(c1ccnc(Nc2ccc(-c3nc4ccccc4[nH]3)cc2)n1)c1cc(C(C)(C)C)n(C)n1,CHEMBL5418454,0
+CN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1,CHEMBL3605990,0
+CN1CCC(c2nc3c(C(N)=O)c(F)ccc3[nH]2)CC1,CHEMBL4457127,0
+CN1CCCC(c2nc3c(C(N)=O)c(F)ccc3[nH]2)C1,CHEMBL4558915,0
+CN1CCCC(c2nc3c(C(N)=O)cncc3[nH]2)C1,CHEMBL2347908,0
+CN1CCCC1c1nc2c(C(N)=O)c(F)ccc2[nH]1,CHEMBL4458137,0
+CN1CCCC1c1nc2c(C(N)=O)cncc2[nH]1,CHEMBL2347904,0
+CN1CCCCC1c1nc2c(C(N)=O)c(F)ccc2[nH]1,CHEMBL4452682,0
+CN1CCCN(C(=O)c2cnn3c2[nH]c(=O)c2ccccc23)CC1,CHEMBL541420,0
+CN1CCCc2c1c1cc(O)ccc1[nH]c2=O,CHEMBL3649715,0
+CN1CCCc2c1c1ccc(CN3CCCCC3)cc1[nH]c2=O,CHEMBL3649772,0
+CN1CCCc2c1c1ccccc1[nH]c2=O,CHEMBL3649712,0
+CN1CCN(C(=O)c2cc3c(n2C)-c2ccccc2C(=O)NC3)CC1,CHEMBL3291325,0
+CN1CCN(C(=O)c2ccc(-c3cc(=O)c4ccccc4o3)cc2)CC1,CHEMBL2431801,0
+CN1CCN(C(=O)c2cnn3c2[nH]c(=O)c2ccccc23)CC1,CHEMBL552459,0
+CN1CCN(CC(=O)Nc2ccc3c(c2)-c2nc(O)c4ccccc4c2C3)CC1,CHEMBL363380,0
+CN1CCN(Cc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)CC1,CHEMBL5178570,0
+CN1CCN(Cc2cccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)c2)CC1,CHEMBL5208400,0
+CN1CCN(c2ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc2)CC1,CHEMBL4474430,0
+CN1CCc2c(-c3ccccc3)n(C)c3cccc(c23)C1=O,CHEMBL2112006,0
+CN1N=C2CC(C)(C)Cc3c2c2c(cccc2n3C)C1=O,CHEMBL3892686,0
+CNC(=O)[C@H](CNC(=O)CCc1nc2ccccc2[nH]c1=O)NC(=O)c1ccc2c(c1)CCCC2=O,CHEMBL4741195,0
+CNC(=O)c1cccc(NC(=O)/C=C\C(=O)O)c1,CHEMBL3414762,0
+CNC(=O)c1cccc2[nH]c(-c3ccc(O)cc3)nc12,CHEMBL130825,0
+CNC(=S)N/N=C/c1cc(Br)c(OC)c(OC)c1,CHEMBL4795274,0
+CNC(=S)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12,CHEMBL4576273,0
+CNCc1ccc(-c2cc3c4c(c[nH]c4c2)C(=O)NNC3=O)cc1,CHEMBL3617775,0
+CNCc1ccc(-n2cc3c(OC)ccc(C(N)=O)c3n2)cc1,CHEMBL611058,0
+COC(=O)c1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1,CHEMBL5181754,0
+COC(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1N,CHEMBL339079,0
+COC(=O)c1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1N,CHEMBL334783,0
+COC(=O)c1cccc(NC(=O)c2ccc(N)cc2)c1N,CHEMBL134276,0
+COC(=O)c1cccc(NC(=O)c2ccc(OC)cc2)c1N,CHEMBL335711,0
+COC(=O)c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1N,CHEMBL131778,0
+COC(=O)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1N,CHEMBL133824,0
+COC(=O)c1cccc(NC(=O)c2cccc(OC)c2)c1N,CHEMBL130691,0
+COC(=O)c1cccc2[nH]c(-c3ccc(C#N)cc3)nc12,CHEMBL132356,0
+COC(=O)c1cccc2[nH]c(-c3ccc(C(F)(F)F)cc3)nc12,CHEMBL129984,0
+COC(=O)c1cccc2[nH]c(-c3ccc(N)cc3)nc12,CHEMBL435196,0
+COC(=O)c1cccc2[nH]c(-c3ccc(OC)cc3)nc12,CHEMBL336369,0
+COC(=O)c1cccc2[nH]c(-c3ccc([N+](=O)[O-])cc3)nc12,CHEMBL131683,0
+COC(=O)c1cccc2[nH]c(-c3cccc(C(F)(F)F)c3)nc12,CHEMBL129836,0
+COC(=O)c1cccc2[nH]c(-c3cccc(OC)c3)nc12,CHEMBL130685,0
+COC(=O)c1cnc(N2CCN(C(=O)c3ccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)cc3)CC2)nc1,CHEMBL4528490,0
+COC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C(C)c2nnc(C(F)(F)F)n21,CHEMBL3921987,0
+COCCN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(OC)cc2)CC1,CHEMBL3940683,0
+CON(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1,CHEMBL3092526,0
+COc1cc(-c2nc3ccc(Cl)cc3c(=O)[nH]2)ccc1Cc1n[nH]c(=O)c2ccccc12,CHEMBL5208080,0
+COc1cc(-c2nc3ccc(F)cc3c(=O)[nH]2)ccc1Cc1n[nH]c(=O)c2ccccc12,CHEMBL5189000,0
+COc1cc(-c2nc3cccc(C)c3c(=O)[nH]2)ccc1Cc1n[nH]c(=O)c2ccccc12,CHEMBL5193568,0
+COc1cc(-c2nc3cccc(Cl)c3c(=O)[nH]2)ccc1Cc1n[nH]c(=O)c2ccccc12,CHEMBL5206871,0
+COc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1Cc1n[nH]c(=O)c2ccccc12,CHEMBL5196726,0
+COc1cc(/C=C/c2nc(O)c3ccccc3n2)ccc1O,CHEMBL1868803,0
+COc1cc(/C=N/NC(=S)NCCCN2CCOCC2)c(Br)c(Br)c1OC,CHEMBL4786454,0
+COc1cc(/C=N/NC(=S)NCCCN2CCOCC2)cc(Br)c1OC,CHEMBL4799792,0
+COc1cc(/C=N/NC(=S)Nc2ccc(Cl)cc2)cc(Br)c1OC,CHEMBL4799820,0
+COc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)c(Br)c(Br)c1OC,CHEMBL4786301,0
+COc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)cc(Br)c1OC,CHEMBL4799510,0
+COc1cc(/C=N/NC(=S)Nc2ccc(Oc3ccccc3)cc2)cc(Br)c1OC,CHEMBL4780311,0
+COc1cc(/C=N/NC(=S)Nc2cccc(C(F)(F)F)c2)c(Br)c(Br)c1OC,CHEMBL4777217,0
+COc1cc(/C=N/NC(=S)Nc2cccc(C(F)(F)F)c2)cc(Br)c1OC,CHEMBL4776875,0
+COc1cc(/C=N/NC(=S)Nc2ccccc2)c(Br)c(Br)c1OC,CHEMBL4783804,0
+COc1cc(/C=N/NC(=S)Nc2ccccc2)cc(Br)c1O,CHEMBL4777150,0
+COc1cc(/C=N/NC(=S)Nc2ccccc2)cc(Br)c1OC,CHEMBL4792923,0
+COc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1O,CHEMBL253917,0
+COc1cc(/C=N/NC(N)=S)c(Br)c(Br)c1O,CHEMBL4797458,0
+COc1cc(/C=N/NC(N)=S)cc(Br)c1O,CHEMBL4791764,0
+COc1cc(/C=N/NC(N)=S)cc(Br)c1OC,CHEMBL4786997,0
+COc1cc(/C=N/NC(N)=S)ccc1O,CHEMBL242104,0
+COc1cc(Br)c(/C=N/NC(=S)Nc2ccccc2)cc1OC,CHEMBL4781916,0
+COc1cc(Br)c(/C=N/NC(N)=S)cc1OC,CHEMBL4798224,0
+COc1cc(CCCO)cc(-c2cc(CCCO)cc(OC)c2O)c1O,CHEMBL3594248,0
+COc1cc(Cl)c(C#N)cc1C(=O)NCCN1CCC(C(=O)c2ccc(F)cc2)CC1,CHEMBL2419696,0
+COc1cc(NC(=O)/C=C\C(=O)O)cc(C(N)=O)c1,CHEMBL3414757,0
+COc1cc(O)cc(C)c1-c1cc(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1C3(C)C,CHEMBL4532631,0
+COc1cc(O)cc(C)c1-c1cc(O)cc2cc3c(c(O)c12)C(=O)c1c(cc(O)c(Cl)c1O)C3(C)C,CHEMBL4471983,0
+COc1cc(OC)c2c(=O)[nH]c(-c3cc(F)cc(Cc4n[nH]c(=O)c5ccccc45)c3)nc2c1,CHEMBL5169808,0
+COc1cc(OC)c2c(=O)[nH]c(-c3ccc(Cc4n[nH]c(=O)c5ccccc45)c(F)c3)nc2c1,CHEMBL5186067,0
+COc1cc(OC)c2c(=O)[nH]c(-c3ccc(Cc4n[nH]c(=O)c5ccccc45)c(OC)c3)nc2c1,CHEMBL5209419,0
+COc1cc(OC)c2c(=O)[nH]c(-c3ccc(Cc4n[nH]c(=O)c5ccccc45)cc3)nc2c1,CHEMBL5193734,0
+COc1cc(OC)c2c(=O)[nH]c(-c3ccc([C@@H]4CCCNC4)cc3)nc2c1,CHEMBL5191118,0
+COc1cc(OC)c2c(=O)[nH]c(-c3cccc(Cc4n[nH]c(=O)c5ccc(Cl)cc45)c3)nc2c1,CHEMBL5182895,0
+COc1cc(OC)c2nc(-c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)[nH]c(=O)c2c1,CHEMBL5207233,0
+COc1cc(OC)c2nc(-c3ccc(Cc4n[nH]c(=O)c5ccccc45)c(C)c3)[nH]c(=O)c2c1,CHEMBL5209053,0
+COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,CHEMBL107,0
+COc1cc2nc3c4ccccc4c(=O)[nH]c3n2cn1,CHEMBL595164,0
+COc1cc2nc[nH]c(=O)c2cc1OC,CHEMBL1949861,0
+COc1cc2ncnc(N3CCC(CN4Cc5ccccc5N(c5ccc(F)c(C#N)c5)C4=O)CC3)c2cc1OC,CHEMBL5206668,0
+COc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1,CHEMBL5174818,0
+COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1,CHEMBL16751,0
+COc1ccc(-c2cnc3c(C(N)=O)cccc3c2)cc1,CHEMBL480233,0
+COc1ccc(-c2nc3c(C(N)=O)cc(C)cc3[nH]2)cc1,CHEMBL3593809,0
+COc1ccc(-c2nc3c(C(N)=O)cccc3n2OCc2ccccc2)cc1,CHEMBL336382,0
+COc1ccc(-c2nc3ccccc3[nH]2)cc1Nc1nccc(N(C)c2ccc3c(C)n(C)nc3c2)n1,CHEMBL5429943,0
+COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1C,CHEMBL5270379,0
+COc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(OC)cc3)n2)cc1,CHEMBL1898239,0
+COc1ccc(-n2c(SCCCN3C(=O)c4cccc5cccc(c45)C3=O)nnc2-c2ccncc2)cc1,CHEMBL4303453,0
+COc1ccc(-n2c(SCc3nc(-c4ccc(C)cc4)no3)nnc2-c2ccncc2)cc1,CHEMBL1552719,0
+COc1ccc(/C=N/NC(=S)Nc2ccccc2)c(Br)c1O,CHEMBL4778705,0
+COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1O,CHEMBL4782225,0
+COc1ccc(/C=N/NC(N)=S)c(Br)c1O,CHEMBL4797382,0
+COc1ccc(Br)cc1/C=C/c1nnc(-c2cc(C)cc3c(=O)c4ccccc4c(=O)[nH]c23)o1,CHEMBL4217543,0
+COc1ccc(C#Cc2c(-c3ccc(OC)cc3)nc(NC(=O)CN3CCc4cc(OC)c(OC)cc4C3)n2C)cc1,CHEMBL5190638,0
+COc1ccc(C#Cc2c(-c3ccc(OC)cc3)nc(NC(=O)c3cc(OC)c(OC)c(OC)c3)n2C)cc1,CHEMBL5178090,0
+COc1ccc(C#Cc2c(-c3ccc(OC)cc3)nc(NC(=O)c3ccc(OC)c(OC)c3)n2C)cc1,CHEMBL5202108,0
+COc1ccc(C#Cc2c(-c3ccc(OC)cc3)nc(NC(=O)c3ccc(OC)cc3)n2C)cc1,CHEMBL5204193,0
+COc1ccc(C(=O)C(=O)c2c(-c3ccc(OC)cc3)nc(NC(=O)c3ccc(OC)c(OC)c3)n2C)cc1,CHEMBL5194006,0
+COc1ccc(C(=O)C2CCN(C3CCN(CC(=O)Nc4nnc5n4CCS5)C3=O)CC2)cc1,CHEMBL3897864,0
+COc1ccc(C(=O)C2CCN(C3CCN(Cc4nc(C)c(C)c(=O)[nH]4)C3=O)CC2)cc1,CHEMBL3909379,0
+COc1ccc(C(=O)C2CCN(C3CCN(Cc4nc5c(cnn5C)c(=O)[nH]4)C3=O)CC2)cc1,CHEMBL3945237,0
+COc1ccc(C(=O)C2CCN(C3CCN(Cc4ncc(C)c(=O)[nH]4)C3=O)CC2)cc1,CHEMBL3931845,0
+COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)CCCC4)CC3CC3)CC2)cc1,CHEMBL3961412,0
+COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC(F)F)CC2)cc1,CHEMBL3935111,0
+COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)cc1,CHEMBL2419706,0
+COc1ccc(C(=O)C2CCN(CC(=O)NCc3nc(C)c(C)c(=O)[nH]3)CC2)cc1,CHEMBL3901978,0
+COc1ccc(C(=O)C2CCN(CC(=O)NCc3nc4c(c(=O)[nH]3)CCC4)CC2)cc1,CHEMBL3932754,0
+COc1ccc(C(=O)C2CCN([C@@H]3CCN(CC(=O)Nc4nnc5n4CCS5)C3=O)CC2)cc1,CHEMBL3964994,0
+COc1ccc(C(=O)C2CCN([C@@H]3CCN(Cc4nc5ccccc(=O)c5[nH]4)C3=O)CC2)cc1,CHEMBL4111286,0
+COc1ccc(C(=O)C2CCN([C@H]3CCN(Cc4nc5c(c(=O)[nH]4)COCC5)C3=O)CC2)cc1,CHEMBL3897483,0
+COc1ccc(C(=O)C2CCN([C@H]3CCN(Cc4nc5c(c(=O)[nH]4)COCC5)C3=O)CC2)cc1C,CHEMBL3918110,0
+COc1ccc(C(=O)C2CCN([C@H]3CCN(Cc4nc5ccccc(=O)c5[nH]4)C3=O)CC2)cc1C,CHEMBL3921853,0
+COc1ccc(C(=O)N2CCN(C(=O)c3csc(Cc4n[nH]c(=O)c5ccccc45)c3)CC2)cc1,CHEMBL3317910,0
+COc1ccc(C(=O)Nc2ccc(C(=O)N(c3ccncn3)c3ccccc3Cl)cc2)cc1,CHEMBL3752492,0
+COc1ccc(C(=O)Nc2nc(-c3ccc(OC)cc3)c(C(=O)C(=O)c3ccc(OC)cc3)n2C)cc1,CHEMBL5197637,0
+COc1ccc(C(N)=O)cc1,CHEMBL449635,0
+COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3Cl)CCOCC2)cc1,CHEMBL3752386,0
+COc1ccc(C2=Nc3cccc4c(=O)[nH]nc(c34)N2)cc1,CHEMBL3422686,0
+COc1ccc(CCc2c(-c3ccc(OC)cc3)nc(NC(=O)CN3CCc4cc(OC)c(OC)cc4C3)n2C)cc1,CHEMBL5208541,0
+COc1ccc(CCc2c(-c3ccc(OC)cc3)nc(NC(=O)c3cc(OC)c(OC)c(OC)c3)n2C)cc1,CHEMBL5197450,0
+COc1ccc(CCc2c(-c3ccc(OC)cc3)nc(NC(=O)c3ccc(OC)c(OC)c3)n2C)cc1,CHEMBL5196770,0
+COc1ccc(CCc2c(-c3ccc(OC)cc3)nc(NC(=O)c3ccc(OC)cc3)n2C)cc1,CHEMBL5185182,0
+COc1ccc(CN(Cc2nc3c(c(=O)[nH]2)COCC3)C(=O)CN2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,CHEMBL3938947,0
+COc1ccc(N2CCN(c3nc4c(c(=O)[nH]3)CC(F)(F)CC4)CC2)cc1,CHEMBL4461036,0
+COc1ccc(N2CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)cc1,CHEMBL4442353,0
+COc1ccc(N2CCN(c3nc4c(c(=O)[nH]3)COCC4)CC2)cc1,CHEMBL4446309,0
+COc1ccc(N2CCN(c3nc4c(c(=O)[nH]3)CSCC4)CC2)cc1,CHEMBL4453770,0
+COc1ccc(NC(=O)C2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)cc1,CHEMBL5189285,0
+COc1ccc(NC(=O)c2ccc(NC(=O)C3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)cc2)cc1,CHEMBL5202628,0
+COc1ccc(NC(=O)c2ccc(NC(=O)N3CCN(C(=O)c4cc5cccc(C(N)=O)c5o4)CC3)cc2)cc1,CHEMBL5209104,0
+COc1ccc(OC)c2c1sc1nnc(N)n12,CHEMBL5404785,0
+COc1ccc2[nH]c(=O)c3c(c2c1)N(C)CCC3,CHEMBL3649713,0
+COc1ccc2c(c1)[nH]c(=O)c1sc3ccc(OC)cc3c12,CHEMBL3344060,0
+COc1ccc2c(c1)cc1n2CCN2C(=O)c3cc(F)ccc3N(C)C12,CHEMBL4537640,0
+COc1ccc2c(c1)nc(O)c1sc3ccccc3c12,CHEMBL1481095,0
+COc1ccc2c3c(c(=O)[nH]c2c1)CCCN3,CHEMBL3639485,0
+COc1ccc2nc(-c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)[nH]c(=O)c2c1,CHEMBL5190783,0
+COc1ccc2nc(-c3cc(F)cc(Cc4n[nH]c(=O)c5ccccc45)c3)[nH]c(=O)c2c1,CHEMBL5177693,0
+COc1ccc2nc(-c3ccc(Cc4n[nH]c(=O)c5ccccc45)c(F)c3)[nH]c(=O)c2c1,CHEMBL5207780,0
+COc1ccc2nc(-c3ccc(Cc4n[nH]c(=O)c5ccccc45)c(OC)c3)[nH]c(=O)c2c1,CHEMBL5190768,0
+COc1ccc2nc(-c3ccc(Cc4n[nH]c(=O)c5ccccc45)cc3)[nH]c(=O)c2c1,CHEMBL5198704,0
+COc1ccc2nc(-c3cccc(Cc4n[nH]c(=O)c5ccccc45)c3)[nH]c(=O)c2c1,CHEMBL5190974,0
+COc1ccc2sc3c(O)nc4ccccc4c3c2c1,CHEMBL1329604,0
+COc1cccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)c1,CHEMBL5180971,0
+COc1cccc(/C=C/C(=O)O)c1,CHEMBL95769,0
+COc1cccc(CN(Cc2nc3c(c(=O)[nH]2)COCC3)C(=O)CN2CCC(C(=O)c3ccc(F)cc3)CC2)c1,CHEMBL3985156,0
+COc1cccc(N2CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)c1,CHEMBL4076368,0
+COc1cccc(N2CCN(c3nc4c(c(=O)[nH]3)CSCC4)CC2)c1,CHEMBL4538780,0
+COc1cccc2c(=O)[nH]c(-c3ccc(Br)cc3)nc12,CHEMBL3827963,0
+COc1cccc2c(=O)[nH]c(-c3ccc(C)cc3)cc12,CHEMBL3763870,0
+COc1cccc2c(=O)[nH]c(-c3ccc(Cl)cc3)nc12,CHEMBL3098936,0
+COc1cccc2c(=O)[nH]c(-c3ccc(F)cc3)nc12,CHEMBL3827770,0
+COc1cccc2c(O)nc(-c3ccc(C(F)(F)F)cc3)nc12,CHEMBL123798,0
+COc1cccc2c(O)nc(-c3ccccc3)nc12,CHEMBL126871,0
+COc1ccccc1C1=CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1,CHEMBL4471982,0
+COc1ccccc1C1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1,CHEMBL4444671,0
+COc1ccccc1CNC(=O)CCc1nc(O)c2ccccc2n1,CHEMBL1348622,0
+COc1ccccc1N1CCCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1,CHEMBL4582338,0
+COc1ccccc1N1CCN(c2nc3c(c(=O)[nH]2)CC(F)(F)CC3)CC1,CHEMBL4475497,0
+COc1ccccc1N1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1,CHEMBL4454483,0
+COc1ccccc1N1CCN(c2nc3c(c(=O)[nH]2)COCC3)CC1,CHEMBL4466835,0
+COc1ccccc1N1CCN(c2nc3c(c(=O)[nH]2)CSCC3)CC1,CHEMBL4452246,0
+COc1ccccc1N1CCN(c2nc3c(c(=O)[nH]2)C[S+]([O-])CC3)CC1,CHEMBL4556137,0
+COc1ccnc(N2CCN(C(=O)c3cccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)c3)CC2)n1,CHEMBL4445035,0
+COc1nnc(Cc2ccc(F)c(C(=O)N3CCC(c4nc5c(C(N)=O)cncc5[nH]4)CC3)c2)c2ccccc12,CHEMBL4868042,0
+C[C@@H](C1CC1)N(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1,CHEMBL3940284,0
+C[C@@H](CN1CC(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F,CHEMBL5395820,0
+C[C@@H](CN1CCC(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F,CHEMBL5429739,0
+C[C@@H](NC(=O)CCCc1nc2ccccc2c(=O)[nH]1)c1ccccc1,CHEMBL3092529,0
+C[C@@H](NC(=O)CCc1nc2cc(Cl)ccc2c(=O)[nH]1)c1ccccc1,CHEMBL3092554,0
+C[C@@H](c1ccccc1)N(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1,CHEMBL3919581,0
+C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1,CHEMBL1829335,0
+C[C@@H]1CN(Cc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)CCN1C(=O)OC(C)(C)C,CHEMBL5201822,0
+C[C@@H]1CN(Cc2cccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)c2)CCN1,CHEMBL5208444,0
+C[C@@H]1CN(Cc2cccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)c2)CCN1C(=O)OC(C)(C)C,CHEMBL5180772,0
+C[C@@H]1CN(c2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)C[C@H](C)O1,CHEMBL4449082,0
+C[C@@]1(c2nc3c(C(N)=O)c(F)ccc3[nH]2)CCCN1Cc1ccccc1,CHEMBL4464793,0
+C[C@H](C1CC1)N(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1,CHEMBL4112739,0
+C[C@H](NC(=O)/C=C/c1nc2ccccc2c(=O)[nH]1)c1ccccc1,CHEMBL3092505,0
+C[C@H](NC(=O)CCCc1nc2ccccc2c(=O)[nH]1)c1ccccc1,CHEMBL3092530,0
+C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccc(Cl)cc1,CHEMBL3092511,0
+C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1cccc(C(F)(F)F)c1,CHEMBL3092514,0
+C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1cccc(Cl)c1,CHEMBL3092510,0
+C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1cccc(F)c1,CHEMBL3092513,0
+C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1F,CHEMBL3092512,0
+C[C@H](NC(=O)Cc1nc2ccccc2c(=O)[nH]1)c1ccccc1,CHEMBL3092507,0
+C[C@H](NC(=O)NCc1nc2ccccc2c(=O)[nH]1)c1ccccc1,CHEMBL3092508,0
+C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(COC(=O)N2CCCC2(C)c2nc3c(C(N)=O)cccc3[nH]2)cc1,CHEMBL5266428,0
+C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc(COC(=O)N2CCCC2(C)c2nc3c(C(N)=O)cccc3[nH]2)cc1,CHEMBL5270165,0
+C[C@H](c1ccc(F)cc1)N(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1,CHEMBL4113551,0
+C[C@H](c1ccccc1)N(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1,CHEMBL4110589,0
+C[C@H]1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccn2)CCN1C(=O)C(=O)C1CC1,CHEMBL5195649,0
+Cc1c(-c2ccnc(C(F)(F)F)c2)ccc2c1CCNC2=O,CHEMBL4545565,0
+Cc1c(Cc2ccc(F)c(C(=O)N3Cc4nnc(C(F)(F)F)n4C(C)C3)c2)n[nH]c(=O)c1C,CHEMBL3925404,0
+Cc1c2ccc(N(C)c3ccnc(Nc4cccc(-c5nc6ccccc6[nH]5)c4)n3)cc2nn1C,CHEMBL5418803,0
+Cc1cc(-c2nc3ccc(Br)cc3c(=O)[nH]2)ccc1Cc1n[nH]c(=O)c2ccccc12,CHEMBL5192097,0
+Cc1cc(-c2nc3cccc(C)c3c(=O)[nH]2)ccc1Cc1n[nH]c(=O)c2ccccc12,CHEMBL5203395,0
+Cc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1Cc1n[nH]c(=O)c2ccccc12,CHEMBL5200018,0
+Cc1cc(-c2nnc(CNC(=O)c3ccccc3Cl)o2)c2[nH]c(=O)c3ccccc3c(=O)c2c1,CHEMBL4210775,0
+Cc1cc(-c2nnc(COc3ccccc3)o2)c2[nH]c(=O)c3ccccc3c(=O)c2c1,CHEMBL4215192,0
+Cc1cc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)oc1C,CHEMBL5437176,0
+Cc1cc(=O)[nH]c2cc(-c3ccccc3F)ccc12,CHEMBL2381633,0
+Cc1cc(Br)cc2c(=O)[nH]c(CSc3ccc(C(=O)O)cc3)nc12,CHEMBL5176271,0
+Cc1cc(C#Cc2ccccc2)cc2c(=O)[nH]c(CSc3ncccn3)nc12,CHEMBL5200715,0
+Cc1cc(C(N)=O)c2nc(-c3ccc(-c4ccc(C(=O)N5CCCC5)nc4)cc3)[nH]c2c1,CHEMBL3593983,0
+Cc1cc(C(N)=O)c2nc(-c3ccc(-c4ccccc4)cc3)[nH]c2c1,CHEMBL3593808,0
+Cc1cc(C(N)=O)c2nc(-c3ccc(-c4cncc(C(=O)N5CCCC5)c4)cc3)[nH]c2c1,CHEMBL3593981,0
+Cc1cc(C(N)=O)c2nc(-c3ccc(C#N)cc3)[nH]c2c1,CHEMBL3593811,0
+Cc1cc(C(N)=O)c2nc(-c3ccc(C(F)(F)F)cc3)[nH]c2c1,CHEMBL3593810,0
+Cc1cc(C)c2nc(C)[nH]c(=O)c2c1,CHEMBL1949864,0
+Cc1cc(C)n2c(c1)nc1c3ccccc3c(=O)[nH]c12,CHEMBL596092,0
+Cc1cc(Cc2ccc(F)c(C(=O)N3Cc4nnc(C(F)(F)F)n4C(C)C3)c2)n[nH]c1=O,CHEMBL3891552,0
+Cc1cc(I)cc2c(=O)[nH]c(CSc3ccc(C(=O)O)cc3)nc12,CHEMBL5200299,0
+Cc1cc(I)cc2c(=O)[nH]c(CSc3ncccn3)nc12,CHEMBL5184065,0
+Cc1cc(NCCc2ccc(O)cc2)c2nncn2n1,CHEMBL3238252,0
+Cc1cc(OCC(=O)Nc2ccc3c(c2)NC(=O)C(C)O3)ccc1Cl,CHEMBL2440677,0
+Cc1cc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nn2n1,CHEMBL5284305,0
+Cc1cc2c(NC(=O)c3ccccc3)cccc2c(=O)[nH]1,CHEMBL1767061,0
+Cc1cc2c(c(C(N)=O)c1)OC(C)C2,CHEMBL3290458,0
+Cc1ccc(-c2cc3cnccc3c(=O)[nH]2)cc1,CHEMBL3589258,0
+Cc1ccc(-c2cn3ccnc3c(=O)[nH]2)cc1,CHEMBL5190218,0
+Cc1ccc(-c2cnc3c(C(N)=O)cccc3c2)cc1,CHEMBL480427,0
+Cc1ccc(-c2nc3c(sc4ccccc43)c(=O)[nH]2)cc1,CHEMBL3344071,0
+Cc1ccc(C(=O)/C=C/c2ccc(Oc3ccc(Cl)nn3)cc2)cc1,CHEMBL5405857,0
+Cc1ccc(C(=O)C2=C3NC(=O)c4ccccc4N3Cc3ccccc32)cc1,CHEMBL2440884,0
+Cc1ccc(C(=O)N2CCN(C(=O)c3csc(Cc4n[nH]c(=O)c5ccccc45)c3)CC2)cc1,CHEMBL3317904,0
+Cc1ccc(C(=O)Nc2cccc3c(=O)[nH]ccc23)cc1,CHEMBL1767049,0
+Cc1ccc(C(N)=O)cc1NC(=O)/C=C\C(=O)O,CHEMBL3414759,0
+Cc1ccc(C)c(C(C)NC(=O)CCc2nc3ccccc3c(=O)[nH]2)c1,CHEMBL3092516,0
+Cc1ccc(Cn2cc(/C=C3\SC(=O)NC3=O)c3ccccc32)cc1,CHEMBL4069154,0
+Cc1ccc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)cc(F)c3F)CC2)cc1,CHEMBL4161087,0
+Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,CHEMBL477772,0
+Cc1ccc2c(=O)[nH]c(CSc3ncccn3)nc2c1C,CHEMBL5186007,0
+Cc1ccc2c(=O)[nH]cnc2c1,CHEMBL1949851,0
+Cc1ccc2c(c1)C(=O)NCC2,CHEMBL3629674,0
+Cc1ccc2nc[nH]c(=O)c2c1,CHEMBL1949847,0
+Cc1cccc(-c2nc(O)c3ccccc3n2)c1,CHEMBL1490787,0
+Cc1cccc(N2CCN(c3nnc(C)c(=O)[nH]3)CC2)c1C,CHEMBL2440879,0
+Cc1cccc(NC(=O)c2ccc(NC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)cc2)c1,CHEMBL5185706,0
+Cc1cccc2c(=O)[nH]c(-c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)nc12,CHEMBL5186435,0
+Cc1cccc2c(=O)[nH]c(-c3ccc(Br)cc3)nc12,CHEMBL3098937,0
+Cc1cccc2c(=O)[nH]c(-c3ccc(CN4CCNCC4)cc3)cc12,CHEMBL3764967,0
+Cc1cccc2c(=O)[nH]c(-c3ccc(CNC(=O)OCc4ccccc4)cc3)nc12,CHEMBL3098935,0
+Cc1cccc2c(=O)[nH]c(-c3ccc(Cl)cc3)nc12,CHEMBL3098939,0
+Cc1cccc2c(=O)[nH]c(-c3ccc(F)cc3)nc12,CHEMBL3098938,0
+Cc1cccc2c(O)nc(-c3ccc(C(F)(F)F)cc3)nc12,CHEMBL346886,0
+Cc1cccc2nc(-c3cc(F)cc(Cc4n[nH]c(=O)c5ccccc45)c3)[nH]c(=O)c12,CHEMBL5174115,0
+Cc1cccc2nc(-c3ccc(Cc4n[nH]c(=O)c5ccccc45)c(F)c3)[nH]c(=O)c12,CHEMBL5198586,0
+Cc1cccc2nc(-c3ccc(Cc4n[nH]c(=O)c5ccccc45)cc3)[nH]c(=O)c12,CHEMBL5196737,0
+Cc1cccc2nc(-c3cccc(Cc4n[nH]c(=O)c5ccccc45)c3)[nH]c(=O)c12,CHEMBL5205242,0
+Cc1cccc2nc3c4ccccc4c(=O)[nH]c3n12,CHEMBL595394,0
+Cc1cccc2nc[nH]c(=O)c12,CHEMBL1949842,0
+Cc1ccccc1C(=O)Nc1cccc2c(=O)[nH]ccc12,CHEMBL1767055,0
+Cc1nc(O)c2c(n1)Oc1[nH]c(=O)[nH]c(=O)c1C2c1cccs1,CHEMBL5266688,0
+Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1-c1ccccc1,CHEMBL2425955,0
+Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccccc1,CHEMBL2425958,0
+Cc1ncc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(CC3CC3)c2=O)s1,CHEMBL4290954,0
+Cc1ncc2c(=O)[nH]c(-c3ccc(C(C)(C)C)cc3)cn12,CHEMBL5277254,0
+Cc1ncc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)cn12,CHEMBL5289848,0
+Cc1nn(-c2ccccc2)c2[nH]c(=O)c3c(c12)CCC3,CHEMBL496112,0
+Cc1nn(-c2ccccc2)c2[nH]c(=O)c3c(c12)CSC3,CHEMBL522908,0
+Cc1nn(C)c2[nH]c3c(c(=O)c12)CCCC3,CHEMBL497382,0
+Cc1nn(C)c2[nH]c3c(c(=O)c12)CSC3,CHEMBL447363,0
+Cc1nn2nnnc2[nH]c1=O,CHEMBL2440680,0
+Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2,CHEMBL1957266,0
+Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(CC2CC2)c1=O,CHEMBL4290899,0
+Cn1c(C(=O)N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc2[nH]c(=O)c3ccccc3c21,CHEMBL3291316,0
+Cn1c(COc2ccc3c(=O)[nH]nc(Cc4ccccc4)c3c2)cnc1[N+](=O)[O-],CHEMBL5429884,0
+Cn1c(COc2ccc3c(Cc4ccccc4)n[nH]c(=O)c3c2)cnc1[N+](=O)[O-],CHEMBL5417872,0
+Cn1c(Cn2nc(Cc3ccc(F)c(C(=O)N4CCN(C(=O)C5CC5)CC4)c3)c3ccccc3c2=O)cnc1[N+](=O)[O-],CHEMBL5426356,0
+Cn1c2cc(F)cc(C(N)=O)c2c(=O)n1C1CCNCC1,CHEMBL3663649,0
+Cn1cc(CNCCc2c[nH]c3ccc4c(c23)CCNC4=O)cn1,CHEMBL558057,0
+Cn1nnc(-c2ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc2)n1,CHEMBL4519830,0
+Fc1ccc(-c2[nH]c3cccc4c3c2CCNC4)cc1,CHEMBL357240,0
+N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1cccs1,CHEMBL2297458,0
+N#Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1,CHEMBL5173777,0
+N#Cc1ccc(-c2cc3[nH]c(=O)c4ccccc4n3n2)cc1,CHEMBL550384,0
+N#Cc1ccc(-c2cnc3c(C(N)=O)cccc3c2)cc1,CHEMBL480428,0
+N#Cc1ccc(CN(Cc2nc3c(c(=O)[nH]2)COCC3)C(=O)CN2CCC(C(=O)c3ccc(F)cc3)CC2)s1,CHEMBL3913243,0
+N#Cc1ccc(Oc2ccc(C(N)=O)cc2)cc1,CHEMBL5184823,0
+N#Cc1ccc2c(c1)[nH]c(=O)n2[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1,CHEMBL4095003,0
+NC(=O)Cn1ccc2ccc(-c3ccc(CN4CCCC4)cc3)nc21,CHEMBL3105893,0
+NC(=O)c1c(F)ccc(F)c1OCc1ccc(F)c(C(=O)N2CCNCC2)c1,CHEMBL479355,0
+NC(=O)c1c(F)ccc2[nH]c(-c3ccc(-c4ccncc4)cc3)nc12,CHEMBL4520246,0
+NC(=O)c1c(F)ccc2[nH]c(-c3ccc(O)cc3)nc12,CHEMBL4573183,0
+NC(=O)c1c(F)ccc2[nH]c(-c3ccccc3)nc12,CHEMBL4586275,0
+NC(=O)c1c(F)ccc2[nH]c(C3CCCCN3)nc12,CHEMBL4520222,0
+NC(=O)c1c(F)ccc2[nH]c(C3CCCCN3Cc3ccccc3)nc12,CHEMBL4461020,0
+NC(=O)c1c(F)ccc2[nH]c(C3CCCN(Cc4ccccc4)C3)nc12,CHEMBL4590169,0
+NC(=O)c1c(F)ccc2[nH]c(C3CCCN3)nc12,CHEMBL4574816,0
+NC(=O)c1c(F)ccc2[nH]c(C3CCCN3Cc3ccccc3)nc12,CHEMBL4446277,0
+NC(=O)c1c(F)ccc2[nH]c(C3CCN(Cc4ccccc4)CC3)nc12,CHEMBL4550219,0
+NC(=O)c1cc(Br)cc2c1OCC2,CHEMBL3290452,0
+NC(=O)c1cc(F)cc2[nH]n(C3CCNCC3)c(=O)c12,CHEMBL3663648,0
+NC(=O)c1cc(N)cc2c1OCC2,CHEMBL3290454,0
+NC(=O)c1cc([N+](=O)[O-])cc2c1OCC2,CHEMBL3290453,0
+NC(=O)c1ccc(Br)cc1,CHEMBL339059,0
+NC(=O)c1ccc(Cl)cc1,CHEMBL121999,0
+NC(=O)c1ccc(I)c([N+](=O)[O-])c1,CHEMBL1170047,0
+NC(=O)c1ccc(OCC2CCC2)cc1,CHEMBL5186967,0
+NC(=O)c1ccc(OCc2ccccc2F)cc1,CHEMBL4208737,0
+NC(=O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1,CHEMBL4287262,0
+NC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1,CHEMBL1438938,0
+NC(=O)c1ccc(Oc2ccc(C=O)cc2)cc1,CHEMBL4287655,0
+NC(=O)c1ccc(Oc2cccc(C(=O)N3CCC(O)(c4ccc(F)cc4)CC3)c2)cc1,CHEMBL4125748,0
+NC(=O)c1ccc(Oc2cccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)c2)cc1,CHEMBL4129789,0
+NC(=O)c1ccc(Oc2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2)cc1,CHEMBL4129001,0
+NC(=O)c1ccc(Oc2cccc(C(N)=O)c2)cc1,CHEMBL4126054,0
+NC(=O)c1cccc(Br)c1,CHEMBL122690,0
+NC(=O)c1cccc(Cl)c1,CHEMBL419245,0
+NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCCC(Oc3ccccc3)C2)c1,CHEMBL4103623,0
+NC(=O)c1cccc([N+](=O)[O-])c1,CHEMBL338567,0
+NC(=O)c1cccc2[nH]c(-c3ccccc3N)nc12,CHEMBL4171592,0
+NC(=O)c1cccc2[nH]c(C(=O)NC3CCN(C4CCCCC4)C3)nc12,CHEMBL4067616,0
+NC(=O)c1cccc2[nH]c(C(=O)NC3CN4CCC3CC4)nc12,CHEMBL4075199,0
+NC(=O)c1cccc2c1C(=O)N(C1CCN(CC3CC3)CC1)C2,CHEMBL3605994,0
+NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccc[nH]3)CC1)C2,CHEMBL3606013,0
+NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccco3)CC1)C2,CHEMBL3606011,0
+NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3cccs3)CC1)C2,CHEMBL3606009,0
+NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccoc3)CC1)C2,CHEMBL3606012,0
+NC(=O)c1cccc2c1C(=O)N(CCc1ccccn1)C2,CHEMBL3605974,0
+NC(=O)c1cccc2c1C(=O)N(Cc1cccnc1)C2,CHEMBL589751,0
+NC(=O)c1cccc2c1O/C(=C\c1cc(O)cc(O)c1)C2=O,CHEMBL3290478,0
+NC(=O)c1cccc2c1O/C(=C\c1cc(O)ccc1O)C2=O,CHEMBL3290479,0
+NC(=O)c1cccc2c1O/C(=C\c1ccc(-c3cc[nH]n3)cc1)C2=O,CHEMBL4454471,0
+NC(=O)c1cccc2c1O/C(=C\c1ccc(-c3ccccc3)cc1)C2=O,CHEMBL4453142,0
+NC(=O)c1cccc2c1O/C(=C\c1ccc(-c3nccs3)cc1)C2=O,CHEMBL4574744,0
+NC(=O)c1cccc2c1O/C(=C\c1ccc(-n3cncn3)cc1)C2=O,CHEMBL4574000,0
+NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCC(c4ncccn4)CC3)cc1)C2=O,CHEMBL4464740,0
+NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4ccccc4)CC3)cc1)C2=O,CHEMBL4561926,0
+NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4ncccc4C(F)(F)F)CC3)cc1)C2=O,CHEMBL4567050,0
+NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4ncncn4)CC3)cc1)C2=O,CHEMBL4469097,0
+NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4nnc(C(F)(F)F)s4)CC3)cc1)C2=O,CHEMBL4544714,0
+NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCn4c(CO)nnc4C3)cc1)C2=O,CHEMBL4470212,0
+NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCn4c(Cc5cccc(F)c5)nnc4C3)cc1)C2=O,CHEMBL4458607,0
+NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)NCCCc3nc4ccccc4[nH]3)cc1)C2=O,CHEMBL4538616,0
+NC(=O)c1cccc2c1O/C(=C\c1ccc(N3CCN(Cc4ccccc4)CC3)cc1)C2=O,CHEMBL4472061,0
+NC(=O)c1cccc2c1O/C(=C\c1ccc(N3CCN(c4ncccn4)CC3)cc1)C2=O,CHEMBL4439730,0
+NC(=O)c1cccc2c1O/C(=C\c1cccc(-c3nn[nH]n3)c1)C2=O,CHEMBL4476020,0
+NC(=O)c1cccc2c1O/C(=C\c1cccc(C(=O)N3CCN(c4cnccn4)CC3)c1)C2=O,CHEMBL4582095,0
+NC(=O)c1cccc2c1O/C(=C\c1cccc(C(=O)N3CCn4cnnc4C3)c1)C2=O,CHEMBL4542683,0
+NC(=O)c1cccc2c1O/C(=C\c1cccc(OCCN3CCCCC3)c1)C2=O,CHEMBL3290481,0
+NC(=O)c1cccc2c1O/C(=C\c1cccc(OCCN3CCOCC3)c1)C2=O,CHEMBL3290480,0
+NC(=O)c1cccc2c1O/C(=C\c1ccccc1O)C2=O,CHEMBL3290473,0
+NC(=O)c1cccc2c1OCC2=O,CHEMBL3290467,0
+NC(=O)c1cccc2cc(-c3cccc(C(F)(F)F)c3)cnc12,CHEMBL479635,0
+NC(=O)c1cccc2cc(-c3ccccc3)c[n+]([O-])c12,CHEMBL481803,0
+NC(=O)c1cccc2cc(-c3ccccc3)cnc12,CHEMBL450259,0
+NC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(-c5ccc6[nH]ccc6c5)nc(N5CCOCC5)n4)CC3)oc12,CHEMBL4758513,0
+NC(=O)c1cccc2cn(-c3ccc([C@@]4(F)CCCNC4)cc3)nc12,CHEMBL5191905,0
+NC(=O)c1cccc2cn(-c3ccc([C@]4(F)CCCNC4)cc3)nc12,CHEMBL5176114,0
+NC(=O)c1ccccc1OCCc1ccc(F)c(C(=O)N2CCNCC2)c1,CHEMBL516456,0
+NC(=O)c1cncc2[nH]c(C3CCCN3)nc12,CHEMBL2347900,0
+NC(=O)n1ccc2ccc(-c3ccc(-c4ccccc4)cc3)nc21,CHEMBL3105880,0
+NC(=S)N/N=C/c1cc(O)c(O)c(Br)c1,CHEMBL4796876,0
+NC(=S)N/N=C/c1cc(O)c(O)c(Br)c1Br,CHEMBL4792102,0
+NC(=S)N/N=C/c1ccc(O)c(O)c1,CHEMBL243187,0
+NC1CC2c3c(cccc31)CCN2C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F,CHEMBL2323531,0
+NC1CCCN(Cc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)C1,CHEMBL5180061,0
+NCc1nc2sc3c(c2c(=O)[nH]1)CCC3,CHEMBL3616846,0
+NNC(=O)c1ccc(C2=Nc3cccc4c(=O)[nH]nc(c34)N2)cc1,CHEMBL3422681,0
+Nc1cc(-c2ccc([N+](=O)[O-])cc2)nc2c1C(c1cccs1)c1c([nH]c(=O)[nH]c1=O)O2,CHEMBL5279475,0
+Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1,CHEMBL2017974,0
+Nc1cc(F)ccc1NC(=O)CCCCCNC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F,CHEMBL4633915,0
+Nc1cc(F)ccc1NC(=O)CCCCNC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F,CHEMBL4639703,0
+Nc1cc(F)ccc1NC(=O)[C@H]1CC[C@H](CNC(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1,CHEMBL4638228,0
+Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)cc1,CHEMBL4635787,0
+Nc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1,CHEMBL5179678,0
+Nc1ccc(C(=O)/C=C/c2ccc(Oc3ccc(Cl)nn3)cc2)cc1,CHEMBL5414756,0
+Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1,CHEMBL4063631,0
+Nc1ccc(F)cc1NC(=O)CCCCCNC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F,CHEMBL4635211,0
+Nc1ccc(F)cc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1,CHEMBL4087968,0
+Nc1ccc2c(=O)[nH]cnc2c1,CHEMBL1949853,0
+Nc1ccc2nc[nH]c(=O)c2c1,CHEMBL1949848,0
+Nc1cccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)c1,CHEMBL5197896,0
+Nc1ccccc1NC(=O)CCCCNC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F,CHEMBL4646474,0
+Nc1ccccc1NC(=O)[C@H]1CC[C@H](CNC(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1,CHEMBL4645040,0
+Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)cc1,CHEMBL4639901,0
+Nc1nc(-c2ccc(O)cc2)c(C(=O)C(=O)c2ccc(O)cc2)[nH]1,CHEMBL5197515,0
+Nc1ncnc2c1Oc1[nH]c(=O)[nH]c(=O)c1C2c1cccs1,CHEMBL5290559,0
+O=C(/C=C/c1nc2ccccc2c(=O)[nH]1)N[C@H](CO)Cc1ccccc1,CHEMBL3092519,0
+O=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1,CHEMBL4782151,0
+O=C(CC12CC3CC(CC(C3)C1)C2)NCCCCCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1,CHEMBL4799675,0
+O=C(CC12CC3CC(CC(C3)C1)C2)NCCCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1,CHEMBL4788791,0
+O=C(CC12CC3CC(CC(C3)C1)C2)NCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1,CHEMBL4777541,0
+O=C(CC1c2ccccc2-c2ccccc21)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1,CHEMBL4794938,0
+O=C(CC1c2ccccc2-c2ccccc21)NCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1,CHEMBL4789689,0
+O=C(CC1c2ccccc2-c2ccccc21)NCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1,CHEMBL4794382,0
+O=C(CCC1CCCC1)Nc1nnc2n1CCS2,CHEMBL2425800,0
+O=C(CCC1CCCCC1)Nc1nnc2n1CCS2,CHEMBL2425801,0
+O=C(CCCCCCC(=O)Nc1ccccc1)NO,CHEMBL98,0
+O=C(CCCc1nc2ccccc2c(=O)[nH]1)NC(c1ccccc1)c1ccccc1,CHEMBL3092533,0
+O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@@H]1CCc2ccccc21,CHEMBL3092531,0
+O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H](CO)c1ccccc1,CHEMBL3092534,0
+O=C(CCc1c(Cl)cccc1Cl)Nc1nnc2n1CCS2,CHEMBL2425810,0
+O=C(CCc1ccc(Cl)cc1Cl)Nc1nnc2n1CCS2,CHEMBL2425813,0
+O=C(CCc1ccccc1)N(Cc1ccsc1)Cc1nc2c(c(=O)[nH]1)COCC2,CHEMBL2419716,0
+O=C(CCc1ccccc1)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1,CHEMBL2419711,0
+O=C(CCc1ccccc1Cl)Nc1nnc2n1CCS2,CHEMBL2425809,0
+O=C(CCc1nc(O)c2ccccc2n1)NCc1ccccn1,CHEMBL1537006,0
+O=C(CCc1nc2cc(Cl)ccc2c(=O)[nH]1)NC(c1ccccc1)c1ccccc1,CHEMBL3092555,0
+O=C(CCc1nc2cc(Cl)ccc2c(=O)[nH]1)N[C@H](CO)c1ccccc1,CHEMBL3092556,0
+O=C(CCc1nc2ccccc2c(=O)[nH]1)NC(c1ccc(Cl)cc1)C1CC1,CHEMBL3092527,0
+O=C(CCc1nc2ccccc2c(=O)[nH]1)NC(c1ccccc1)c1ccccc1,CHEMBL3092546,0
+O=C(CCc1nc2ccccc2c(=O)[nH]1)NCCc1ccccc1,CHEMBL3092552,0
+O=C(CCc1nc2ccccc2c(=O)[nH]1)NCc1ccc(F)cc1,CHEMBL3092528,0
+O=C(CCc1nc2ccccc2c(=O)[nH]1)NCc1ccc(OC(F)F)cc1,CHEMBL3091474,0
+O=C(CCc1nc2ccccc2c(=O)[nH]1)NCc1ccc([N+](=O)[O-])cc1,CHEMBL3092550,0
+O=C(CCc1nc2ccccc2c(=O)[nH]1)NCc1ccccc1,CHEMBL3092542,0
+O=C(CCc1nc2ccccc2c(=O)[nH]1)NCc1ccccc1Cl,CHEMBL3092549,0
+O=C(CCc1nc2ccccc2c(=O)[nH]1)NCc1ccccc1O,CHEMBL3092551,0
+O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@@H](Cc1ccccc1)C(=O)O,CHEMBL3092524,0
+O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H](CO)c1ccccc1,CHEMBL3092547,0
+O=C(CCn1c2c(c(=O)[nH]c1=O)C/C=C\C=C/CC2)NCC(=O)N1CCN(c2ncccn2)CC1,CHEMBL326451,0
+O=C(CN1CCC(C(=O)c2ccc3c(c2)CCO3)CC1)NCc1nc2c(c(=O)[nH]1)COCC2,CHEMBL3939009,0
+O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NCc1nc2c(c(=O)[nH]1)COCC2,CHEMBL3902386,0
+O=C(CN1CCc2cccc3c2C1CNC3=O)N[C@H](Cc1ccccc1)C(=O)N1CC=C(c2ccc(F)cc2)CC1,CHEMBL2322616,0
+O=C(COc1ccc2c(c1)CCCN2C(=O)CCl)NCCCCCCNC(=O)CN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1,CHEMBL5175831,0
+O=C(COc1ccc2c(c1)CCCN2C(=O)CCl)NCCCCNC(=O)CN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1,CHEMBL5180077,0
+O=C(COc1ccc2c(c1)CCCN2C(=O)CCl)NCCNC(=O)CN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1,CHEMBL5206191,0
+O=C(COc1ccc2c(c1)CCCN2C(=O)CCl)NCCOCCNC(=O)CN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1,CHEMBL5189998,0
+O=C(CS(=O)(=O)CC(=O)c1ccc2c(c1)NC(=O)CO2)Nc1ccccc1,CHEMBL2440885,0
+O=C(Cc1ccccc1)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1,CHEMBL3317901,0
+O=C(NC1CC(=O)c2ccccc21)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F,CHEMBL2323532,0
+O=C(NC1CNC(=O)c2ccccc21)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F,CHEMBL2322614,0
+O=C(NC1CNC(=O)c2ccccc21)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1,CHEMBL2322615,0
+O=C(NCCCCCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(c1ccccc1)c1ccccc1,CHEMBL4794987,0
+O=C(NCCCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(c1ccccc1)c1ccccc1,CHEMBL4782680,0
+O=C(NCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(C1CCCCC1)C1CCCCC1,CHEMBL4784016,0
+O=C(NCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(c1ccccc1)c1ccccc1,CHEMBL4780919,0
+O=C(NCCN1CCOCC1)c1cnn2c1[nH]c(=O)c1ccccc12,CHEMBL562116,0
+O=C(NCCNC(=O)c1n[nH]c(=O)c2ccccc12)c1cccc(CN2C(=O)CNC2=O)c1,CHEMBL5394271,0
+O=C(NCc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)OCc1ccccc1,CHEMBL3828579,0
+O=C(NCc1ccccc1)NCc1nc2ccccc2c(=O)[nH]1,CHEMBL3092509,0
+O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1[N+](=O)[O-])[C@H]1CCNC1,CHEMBL4072851,0
+O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1Br)[C@H]1CCNC1,CHEMBL4102201,0
+O=C(Nc1cccc(F)c1)c1ccc(NC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1,CHEMBL5191145,0
+O=C(Nc1cccc2c(=O)[nH]ccc12)C12CC3CC(CC(C3)C1)C2,CHEMBL1765110,0
+O=C(Nc1cccc2c(=O)[nH]ccc12)C1CCCCC1,CHEMBL1767059,0
+O=C(Nc1cccc2c(=O)[nH]ccc12)[C@H]1CCCNC1,CHEMBL5190651,0
+O=C(Nc1cccc2c(=O)[nH]ccc12)c1ccc(Br)cc1,CHEMBL1767052,0
+O=C(Nc1cccc2c(=O)[nH]ccc12)c1ccc(F)cc1,CHEMBL1767050,0
+O=C(Nc1cccc2c(=O)[nH]ccc12)c1ccccc1,CHEMBL1767054,0
+O=C(Nc1cccc2c(=O)[nH]ccc12)c1cccs1,CHEMBL1767058,0
+O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1,CHEMBL1956162,0
+O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1,CHEMBL562310,0
+O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1,CHEMBL551505,0
+O=C(Nc1cccc2cccnc12)c1ccc(NC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1,CHEMBL5197830,0
+O=C(Nc1ccccc1Cl)c1cc(Cl)cc(Cl)c1O,CHEMBL1814050,0
+O=C(Nc1nnc2n1CCCS2)c1ccccc1,CHEMBL2425791,0
+O=C(Nc1nnc2n1CCS2)c1ccccc1,CHEMBL1714359,0
+O=C(O)CCC(=O)Nc1cccc(C(=O)O)c1,CHEMBL296834,0
+O=C(O)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N3,CHEMBL2440878,0
+O=C(O)c1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1,CHEMBL5188228,0
+O=C(O)c1ccc2c(c1)nc(NCCCO)c1ccsc12,CHEMBL1652716,0
+O=C(O)c1ccc2c(c1)nc(OCCCO)c1ccsc12,CHEMBL1652715,0
+O=C(O)c1ccc2c3sccc3c(=O)n(CCCO)c2c1,CHEMBL1652714,0
+O=C(O)c1cccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)c1,CHEMBL5176905,0
+O=C(O)c1cccc2[nH]c(-c3ccc(O)cc3)nc12,CHEMBL336859,0
+O=C(O)c1cccc2[nH]c(-c3ccccc3)nc12,CHEMBL133169,0
+O=C(O)c1cccc2[nH]cnc12,CHEMBL130482,0
+O=C(O)c1cccc2c(=O)[nH]ccc12,CHEMBL1767062,0
+O=C(O)c1cccc2c(O)nc3ccccc3c12,CHEMBL44692,0
+O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C(C2CCCCC2)C2CCCCC2)CC1,CHEMBL4789002,0
+O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1,CHEMBL4784477,0
+O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2c3ccccc3nc3ccccc23)CC1,CHEMBL5180625,0
+O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCc2cccc3c2C1CC3O,CHEMBL2323227,0
+O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCc2cccc3c2C1CNC3,CHEMBL2323223,0
+O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCc2nc(N3CCOCC3)ncc2C1,CHEMBL5186702,0
+O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2cc(Br)c(Cl)o2)C1,CHEMBL5425913,0
+O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccc(Br)o2)C1,CHEMBL5402698,0
+O=C(c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1,CHEMBL1817880,0
+O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1,CHEMBL3317908,0
+O=C(c1ccc(F)cc1)C1CCN(C2CCN(Cc3nc4c(c(=O)[nH]3)COCC4)C2=O)CC1,CHEMBL3956961,0
+O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(CCF)Cc2nc3c(c(=O)[nH]2)COCC3)CC1,CHEMBL3922251,0
+O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2ccc(F)cc2)Cc2nc3c(c(=O)[nH]2)COCC3)CC1,CHEMBL3914416,0
+O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2cccc(F)c2)Cc2nc3c(c(=O)[nH]2)COCC3)CC1,CHEMBL3937250,0
+O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2ccccc2)Cc2nc3c(c(=O)[nH]2)COCC3)CC1,CHEMBL2419699,0
+O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2ccccn2)Cc2nc3c(c(=O)[nH]2)COCC3)CC1,CHEMBL2419700,0
+O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)CC(F)(F)F)CC1,CHEMBL3941313,0
+O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)CC(F)F)CC1,CHEMBL3983088,0
+O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)CC2CC2)CC1,CHEMBL2419705,0
+O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)C[C@@H]2CCCO2)CC1,CHEMBL3892864,0
+O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)C[C@H]2CCCO2)CC1,CHEMBL4110045,0
+O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)Cc2ccc(F)cc2F)CC1,CHEMBL3933577,0
+O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)Cc2ccccc2F)CC1,CHEMBL3945618,0
+O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)Cc2nc3ccccc3s2)CC1,CHEMBL3956490,0
+O=C(c1ccc(F)cc1)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1,CHEMBL3317907,0
+O=C(c1ccc(F)cc1)c1c2nc[nH]c(=O)c2c2ccccn12,CHEMBL2440882,0
+O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCOCC1,CHEMBL4087876,0
+O=C(c1ccc(OC(F)(F)F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)CC(F)F)CC1,CHEMBL3975140,0
+O=C(c1ccc(OC(F)(F)F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)CC2CC2)CC1,CHEMBL3891789,0
+O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1,CHEMBL3317905,0
+O=C(c1ccccc1)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1,CHEMBL3317903,0
+O=C(c1ccccc1)c1c2nc[nH]c(=O)c2c2ccccn12,CHEMBL2440881,0
+O=C(c1ccsc1)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1,CHEMBL3317914,0
+O=C(c1cnn2c1[nH]c(=O)c1ccccc12)N1CCCNCC1,CHEMBL559779,0
+O=C(c1csc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CCCCC2)CC1,CHEMBL3317898,0
+O=C(c1csc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)c2ccco2)CC1,CHEMBL3317915,0
+O=C1CC2NCCc3cccc(c32)N1,CHEMBL611935,0
+O=C1CC2c3c(cccc3N1)CCN2C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F,CHEMBL2323225,0
+O=C1CCN(c2ccccc2C(=O)NCCc2ccc(Br)cc2)C(=O)N1,CHEMBL3577627,0
+O=C1CCN(c2ccccc2C(=O)NCCc2ccc(Cl)cc2)C(=O)N1,CHEMBL3577628,0
+O=C1N(CCO)c2cc(Cl)cc(Cl)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2,CHEMBL4461149,0
+O=C1N(CCO)c2cc(F)cc(F)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2,CHEMBL4554146,0
+O=C1N(CCO)c2cccc(Cl)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2,CHEMBL4483558,0
+O=C1N(CCO)c2cccc(F)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2,CHEMBL4577914,0
+O=C1N(CCO)c2ccccc2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2,CHEMBL4545585,0
+O=C1NC(=O)/C(=C/c2c[nH]c3ccccc23)S1,CHEMBL1910509,0
+O=C1NC(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)S1,CHEMBL4082372,0
+O=C1NC(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)S1,CHEMBL4079898,0
+O=C1NC(=O)c2c1c1c(c3oc4ccccc4c23)CCC1,CHEMBL381460,0
+O=C1NC(=O)c2c1c1c(c3sc4ccccc4c23)CCC1,CHEMBL201728,0
+O=C1NC(=O)c2c1c1ccccc1c1[nH]c3ccccc3c21,CHEMBL421087,0
+O=C1NC(=O)c2cc(NS(=O)(=O)c3cccc4cccnc34)ccc21,CHEMBL2440883,0
+O=C1NC(c2ccc(C(F)(F)F)cc2)=NC2CSCC12,CHEMBL2419890,0
+O=C1NC2(CCN(C(=O)CCSc3nc4ccccc4c(=O)[nH]3)CC2)Nc2cc3ccccc3cc21,CHEMBL4641161,0
+O=C1NC2(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)c2ccccc21,CHEMBL4516906,0
+O=C1NCC2c3c(cccc31)CCN2CC(=O)N1CCn2c(nnc2C(F)(F)F)C1,CHEMBL2323538,0
+O=C1NCCc2c(-c3ccc(CN4CCCC(F)(F)C4)cc3)[nH]c3cc(F)cc1c23,CHEMBL5192249,0
+O=C1NCCc2c(-c3ccc(CN4CCN(C(=O)C5CC5)CC4)cc3)[nH]c3cc(F)cc1c23,CHEMBL5177672,0
+O=C1NCCc2c(-c3ccc(CN4CCN(c5cccc(C(F)(F)F)c5)CC4)cc3)[nH]c3cc(F)cc1c23,CHEMBL5176768,0
+O=C1NCCc2c(-c3ccc(CN4CCn5c(nnc5C(F)(F)F)C4)cc3)[nH]c3cc(F)cc1c23,CHEMBL5199990,0
+O=C1NCCc2c(-c3ccc(F)cc3)[nH]c3cccc1c23,CHEMBL433548,0
+O=C1NCCc2c(-c3ccc(N4CCNCC4)cc3)[nH]c3cc(F)cc1c23,CHEMBL5194546,0
+O=C1NCCc2c(-c3ccc(N4CCOCC4)cc3)[nH]c3cc(F)cc1c23,CHEMBL5208960,0
+O=C1NCCc2c(-c3ccc(OCc4ccccc4)cc3)[nH]c3cc(F)cc1c23,CHEMBL5183477,0
+O=C1NCCc2c(-c3ccc([N+](=O)[O-])cc3)[nH]c3cc(F)cc1c23,CHEMBL5208250,0
+O=C1NCCc2c(-c3cccc(CN4CCC(F)(F)CC4)c3)[nH]c3cc(F)cc1c23,CHEMBL5188488,0
+O=C1NCCc2c(-c3cccc(CN4CCN(C(=O)C5CC5)CC4)c3)[nH]c3cc(F)cc1c23,CHEMBL5208664,0
+O=C1NCCc2c(-c3cccc(CN4CCn5c(nnc5C(F)(F)F)C4)c3)[nH]c3cc(F)cc1c23,CHEMBL5201864,0
+O=C1NCCc2c1ccc1[nH]cc(CCNCc3cccc4cccnc34)c21,CHEMBL559994,0
+O=C1NCCc2ccc(Br)cc21,CHEMBL3629673,0
+O=C1NCCc2ccc(C(F)(F)F)cc21,CHEMBL3629675,0
+O=C1NCCc2ccc(Cl)cc21,CHEMBL3416132,0
+O=C1NCCc2ccc(F)cc21,CHEMBL3629672,0
+O=C1NCCc2ccc(O)cc21,CHEMBL3629676,0
+O=C1NCCn2c(-c3ccc(F)cc3)c(I)c3cccc1c32,CHEMBL426977,0
+O=C1NCCn2c(C3CCN(C(=O)C4CC4)CC3)nc3cncc1c32,CHEMBL4586369,0
+O=C1NCCn2c(C3CCN(C(=O)c4ccc(Cl)cc4)CC3)nc3cncc1c32,CHEMBL4468323,0
+O=C1NCCn2c(C3CCN(C(=O)c4cccc(Cl)c4)CC3)nc3cncc1c32,CHEMBL4436157,0
+O=C1NCCn2c(C3CCN(C(=O)c4ccccc4)CC3)nc3cncc1c32,CHEMBL4578024,0
+O=C1NCc2c(-c3ccccc3)[nH]c3cccc1c23,CHEMBL144488,0
+O=C1Nc2ccc(S(=O)(=O)NCc3ccccn3)c3cccc1c23,CHEMBL1569844,0
+O=C1Nc2ccc(S(=O)(=O)NCc3cccnc3)c3cccc1c23,CHEMBL2440675,0
+O=C1Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cn3)c3cccc1c23,CHEMBL2440674,0
+O=C1OC2(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)c2ccccc21,CHEMBL4442606,0
+O=C1Oc2ccccc2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2,CHEMBL4575275,0
+O=Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1,CHEMBL5185475,0
+O=Cc1ccc2c(c1)NC(=O)CO2,CHEMBL2407100,0
+O=Cc1cccc(-c2cc3cccc4c3n2CCNC4=O)c1,CHEMBL185634,0
+O=S(=O)(NCC(c1ccccc1)c1ccccc1)c1ccc2nc(O)c3ccccc3c2c1,CHEMBL297200,0
+O=S(=O)(NCCCc1ccccc1)c1ccc2c(c1)Cc1c-2nc(O)c2ccccc12,CHEMBL365390,0
+O=S(=O)(O)c1ccc2c(c1)nc(O)c1cc(S(=O)(=O)O)ccc12,CHEMBL46267,0
+O=S(=O)(c1cccc2c(O)nccc12)N1CCCNCC1,CHEMBL1233300,0
+O=[N+]([O-])c1ccc2c(c1)nc(O)c1cc([N+](=O)[O-])ccc12,CHEMBL47846,0
+O=[N+]([O-])c1ccc2ncnc(O)c2c1,CHEMBL1373905,0
+O=[N+]([O-])c1cccc2c(O)ncnc12,CHEMBL1566364,0
+O=c1[nH][nH]c(=O)c2cc(OCC3CCCCC3)ccc12,CHEMBL5181947,0
+O=c1[nH][nH]c(=O)c2cc(OCc3ccccc3F)ccc12,CHEMBL5200358,0
+O=c1[nH]c(-c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)nc2ccc(Br)cc12,CHEMBL5201527,0
+O=c1[nH]c(-c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)nc2ccc(Cl)cc12,CHEMBL5196315,0
+O=c1[nH]c(-c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)nc2ccc(F)cc12,CHEMBL5187205,0
+O=c1[nH]c(-c2cc(F)cc(Cc3n[nH]c(=O)c4ccccc34)c2)nc2ccc(Cl)cc12,CHEMBL5186623,0
+O=c1[nH]c(-c2cc(F)cc(Cc3n[nH]c(=O)c4ccccc34)c2)nc2ccc(F)cc12,CHEMBL5205356,0
+O=c1[nH]c(-c2cc(F)cc(Cc3n[nH]c(=O)c4ccccc34)c2)nc2ccccc12,CHEMBL5178443,0
+O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1COCC2,CHEMBL2419893,0
+O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2ccccc12,CHEMBL2419892,0
+O=c1[nH]c(-c2ccc(C3CCNCC3)cc2)nc2c(F)cc(F)cc12,CHEMBL4457148,0
+O=c1[nH]c(-c2ccc(Cc3n[nH]c(=O)c4ccccc34)c(F)c2)nc2ccc(F)cc12,CHEMBL5207723,0
+O=c1[nH]c(-c2ccc(Cc3n[nH]c(=O)c4ccccc34)c(F)c2)nc2ccccc12,CHEMBL5209869,0
+O=c1[nH]c(-c2ccc(Cc3n[nH]c(=O)c4ccccc34)cc2)nc2ccc(Br)cc12,CHEMBL5206482,0
+O=c1[nH]c(-c2ccc(Cc3n[nH]c(=O)c4ccccc34)cc2)nc2ccc(Cl)cc12,CHEMBL5179887,0
+O=c1[nH]c(-c2ccc(Cc3n[nH]c(=O)c4ccccc34)cc2)nc2ccc(F)cc12,CHEMBL5197993,0
+O=c1[nH]c(-c2ccc(Cc3n[nH]c(=O)c4ccccc34)cc2)nc2ccccc12,CHEMBL5205394,0
+O=c1[nH]c(-c2ccc(Cl)cc2)nc2ccccc12,CHEMBL1163173,0
+O=c1[nH]c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12,CHEMBL1164165,0
+O=c1[nH]c(-c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)nc2ccc(F)cc12,CHEMBL5192254,0
+O=c1[nH]c(-c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)nc2ccccc12,CHEMBL5178124,0
+O=c1[nH]c(-c2ccccc2)cc2c1sc1ccccc12,CHEMBL3344065,0
+O=c1[nH]c(-c2ccccc2)cc2ccsc12,CHEMBL3344066,0
+O=c1[nH]c(-c2ccccc2)nc2c1sc1ccccc12,CHEMBL3344067,0
+O=c1[nH]c(-c2ccccc2)nc2c3c(sc12)CCCC3,CHEMBL3344068,0
+O=c1[nH]c(-c2cccs2)nc2c1sc1ccccc12,CHEMBL3344070,0
+O=c1[nH]c(/C=C/c2cc(Br)ccc2O)nc2ccccc12,CHEMBL5286531,0
+O=c1[nH]c(/C=C/c2ccc([N+](=O)[O-])cc2)nc2ccccc12,CHEMBL4539405,0
+O=c1[nH]c(/C=C/c2cccc([N+](=O)[O-])c2)nc2ccccc12,CHEMBL4445408,0
+O=c1[nH]c(/C=C/c2ccccc2)nc2ccccc12,CHEMBL47360,0
+O=c1[nH]c(C2CCCCC2)nc2c1sc1ccccc12,CHEMBL3344069,0
+O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cc(Cl)cc(Cl)c23)nc2c1CCCC2,CHEMBL4591423,0
+O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cc(F)cc(F)c23)nc2c1CCCC2,CHEMBL4448872,0
+O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cccc(Cl)c23)nc2c1CCCC2,CHEMBL4535636,0
+O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cccc(F)c23)nc2c1CCCC2,CHEMBL4560087,0
+O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2ccccc23)nc2c1CCCC2,CHEMBL4579514,0
+O=c1[nH]c(N2CCC3(CC2)CNc2ccccc23)nc2c1CCCC2,CHEMBL4476087,0
+O=c1[nH]c(N2CCC3(CC2)COc2ccccc23)nc2c1CCCC2,CHEMBL4452289,0
+O=c1[nH]c(N2CCC3(CC2)NCc2ccccc23)nc2c1CCCC2,CHEMBL4456595,0
+O=c1[nH]c(NCc2ccncc2)nc2c1CCC2,CHEMBL2440683,0
+O=c1[nH]c2c(-c3nnc(-c4ccccc4)o3)cccc2c(=O)c2ccccc12,CHEMBL4218918,0
+O=c1[nH]c2c(c(-c3ccccc3)nn2-c2ccccc2)c2c1CCC2,CHEMBL498585,0
+O=c1[nH]c2c(c(-c3ccccc3)nn2-c2ccccc2)c2c1CCCC2,CHEMBL497775,0
+O=c1[nH]c2c(nc3ccc(Cl)cn32)c2ccccc12,CHEMBL594453,0
+O=c1[nH]c2cc(-c3ccc(F)cc3)nn2c2ccccc12,CHEMBL561721,0
+O=c1[nH]c2cc(-c3ccc(OC(F)(F)F)cc3)nn2c2ccccc12,CHEMBL540740,0
+O=c1[nH]c2cc(-c3cccc(F)c3)nn2c2ccccc12,CHEMBL564649,0
+O=c1[nH]c2cc(CNCC(F)(F)F)ccc2c2c1CCCN2,CHEMBL3649766,0
+O=c1[nH]c2cc(O)ccc2c2c1sc1ccccc12,CHEMBL3344059,0
+O=c1[nH]c2ccc(OCCCN3CCCCC3)cc2c2c1CCCN2,CHEMBL3649726,0
+O=c1[nH]c2ccc(OCCc3ccccc3)cc2c2c1CCCN2,CHEMBL3649730,0
+O=c1[nH]c2ccccc2c2c1sc1ccc(O)cc12,CHEMBL3344058,0
+O=c1[nH]c2ccccc2c2ccsc12,CHEMBL3344062,0
+O=c1[nH]ccc2c1sc1ccccc12,CHEMBL3344063,0
+O=c1[nH]ccc2ccsc12,CHEMBL3344064,0
+O=c1[nH]cnc2c(C(F)(F)F)cccc12,CHEMBL1949856,0
+O=c1[nH]cnc2c(F)cccc12,CHEMBL1949854,0
+O=c1[nH]cnc2cc(F)c(F)cc12,CHEMBL1949859,0
+O=c1[nH]cnc2cc(F)ccc12,CHEMBL1949849,0
+O=c1[nH]cnc2cc([N+](=O)[O-])ccc12,CHEMBL1949852,0
+O=c1[nH]cnc2ccc(I)cc12,CHEMBL1949845,0
+O=c1[nH]cnc2ccc(O)cc12,CHEMBL1949846,0
+O=c1[nH]cnc2sccc12,CHEMBL2432028,0
+O=c1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c2ccccc12,CHEMBL1445259,0
+O=c1[nH]nc(Cc2ccc(-c3nc4cccc(Cl)c4c(=O)[nH]3)cc2)c2ccccc12,CHEMBL5188274,0
+O=c1[nH]nc(Cc2ccc(-c3nc4cccc(Cl)c4c(=O)[nH]3)cc2F)c2ccccc12,CHEMBL5203674,0
+O=c1[nH]nc(Cc2ccc(F)c(CN3CCC(c4nc5ccccc5[nH]4)CC3)c2)c2ccccc12,CHEMBL4878133,0
+O=c1[nH]nc(Cc2ccc(F)c(CN3CCN(c4nc5ccccc5[nH]4)CC3)c2)c2ccccc12,CHEMBL4847444,0
+O=c1[nH]nc(Cc2cccc(-c3nc4cccc(Cl)c4c(=O)[nH]3)c2)c2ccccc12,CHEMBL5204375,0
+O=c1[nH]nc2c3c(cccc13)N=C(c1ccc(Br)cc1)N2,CHEMBL3422688,0
+O=c1[nH]nc2c3c(cccc13)N=C(c1ccc(Cl)cc1)N2,CHEMBL3422687,0
+O=c1[nH]nc2c3c(cccc13)N=C(c1ccc(F)cc1)N2,CHEMBL3422682,0
+O=c1[nH]nc2c3c(cccc13)N=C(c1cccc(Cl)c1)N2,CHEMBL3422685,0
+O=c1[nH]nc2c3c(cccc13)N=C(c1cccnc1)N2,CHEMBL3422690,0
+O=c1[nH]nc2c3c(cccc13)N=C(c1ccco1)N2,CHEMBL3422692,0
+O=c1[nH]nc2c3c(cccc13)N=C(c1ccncc1)N2,CHEMBL3422691,0
+O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,CHEMBL28,0
+Oc1cc(-c2ccccc2)c2ccccc2n1,CHEMBL1383255,0
+Oc1cc(/C=N/NC(=S)Nc2ccccc2)c(Br)c(Br)c1O,CHEMBL4784314,0
+Oc1nc(-c2ccc(F)cc2)nc2ccccc12,CHEMBL18688,0
+Oc1nc(CCCC2CC=C(c3ccccc3)CC2)nc2ccccc12,CHEMBL189247,0
+Oc1nc2c(c3ccccc13)Cc1ccccc1-2,CHEMBL361500,0
+Oc1nc2ccccc2c2cccnc12,CHEMBL107738,0
+Oc1nc2ccccc2n2nnnc12,CHEMBL165324,0
+Oc1ncnc2cc(Cl)ccc12,CHEMBL1601889,0
+Oc1ncnc2ccsc12,CHEMBL1891423,0

topu-lbvs-full/parp1/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "parp1",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:49.493639",
+  "n_actives_total": 3569,
+  "n_inactives_raw": 35690,
+  "n_inactives_working": 35690,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 3033,
+  "train_inactives": 30330,
+  "train_total": 33363,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.849817876155786,
+  "val_actives": 536,
+  "val_inactives": 5360,
+  "val_total": 5896,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15018212384421406,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 20,
+  "test_inactives": 800,
+  "test_total": 820,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL3105_final_ecfp4.npz",
+  "topu_npz": "CHEMBL3105_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/pde5a/CHEMBL1827_topUnbiased.csv

@@ -0,0 +1,1395 @@
+smiles,ID,is_active
+CC(C)(C)N1CC(=O)N2[C@@H](c3ccc(Cl)cc3Cl)c3[nH]c4ccccc4c3C[C@@H]2C1=O,CHEMBL1650881,1
+CCC(C(=O)Nc1nc(CC(=O)NO)cs1)c1ccccc1,CHEMBL188332,1
+CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(C(C)C)c(CC)c(=O)[nH]1,CHEMBL2180948,1
+CCCOc1ccccc1-c1nc2ccc[nH]c-2n1,CHEMBL417477,1
+CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)c(Cl)c3)N2C1=O,CHEMBL1650678,1
+CCN1C(=O)c2c(nc(OC)n2Cc2ccc(OC)c(Br)c2)N2C[C@@H](Cc3ccccc3)N=C12,CHEMBL279903,1
+CCOc1ccc(CN2CCC(C(=O)NO)CC2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1,CHEMBL3893017,1
+CCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncccn2)s1,CHEMBL4218398,1
+CN(C)Cc1nc2c(n1Cc1ccccc1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12,CHEMBL69324,1
+CN1C(=O)c2[nH]c(CC3CCCC3)nc2N2CC3(CCCC3)N=C12,CHEMBL3298786,1
+CN1CC(=O)N2[C@H](c3ccc(Br)s3)c3[nH]c4ccccc4c3C[C@@H]2C1=O,CHEMBL4289471,1
+CNc1ncnc2c1ncn2Cc1ccccc1F,CHEMBL445098,1
+COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2Br)N1,CHEMBL1098959,1
+COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOC(CO)C3)c2c1,CHEMBL1939916,1
+COc1cc2c(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)cnc(C)c2cc1OC,CHEMBL245649,1
+COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1,CHEMBL498485,1
+COc1ccc(C(=O)Nc2ccccc2C(=O)c2ccccc2)cc1OC1CCCC1,CHEMBL45284,1
+COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)N3CCOCC3)cc2)cc1,CHEMBL4867870,1
+COc1ccc(CNc2c(CO)cnc3c(NCCN(C)C)cc(C#N)cc23)cc1Cl,CHEMBL2333221,1
+COc1ccc(COc2nc(N3CCC4(CC3)CC4)ncc2C(=O)N[C@H]2CC[C@H](O)CC2)cc1Cl,CHEMBL3654371,1
+COc1ccc2nc(-n3ccnc3)nc(NCc3ccccc3)c2c1,CHEMBL555463,1
+COc1ncc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NCc2ncccn2)cc1Cl,CHEMBL3931479,1
+Cc1ccc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)O)cc2)cc1,CHEMBL3965079,1
+Cc1nn(CC2CCCCC2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12,CHEMBL197153,1
+Cc1nn(Cc2ccccc2)c(=O)c2nc(CCc3ccccc3)n3nc(-c4ccccc4)cc3c12,CHEMBL195282,1
+Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(C(=O)O)c1O,CHEMBL182227,1
+N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1ccc(C(=O)O)cc1,CHEMBL203287,1
+NC(=O)c1ccc(-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)cc1,CHEMBL185296,1
+Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1S(=O)(=O)c1ccc(Cl)cc1,CHEMBL357921,1
+O=C(O)/C=C/c1ccc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12,CHEMBL3676177,1
+O=c1c2ccccc2c(-c2cccnc2)nn1-c1cc(-c2c(CO)c(CO)cc3ccccc23)ccn1,CHEMBL553539,1
+O=c1c2ccccc2oc2c(Cc3ccc(O)cc3)[nH]c(-c3ccccc3F)c12,CHEMBL4087872,1
+O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12,CHEMBL283196,1
+c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1,CHEMBL553677,1
+Brc1c(NC2=NCCN2)ccc2nccnc12,CHEMBL844,0
+Brc1ccccc1,CHEMBL16068,0
+C#CC1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,CHEMBL2107797,0
+C#CCN(C)[C@H](C)Cc1ccccc1,CHEMBL972,0
+C#CCn1nc(C)c2c(nc(C)n3nc(-c4ccccc4)cc23)c1=O,CHEMBL386150,0
+C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,CHEMBL1162,0
+C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,CHEMBL241694,0
+C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C,CHEMBL1479,0
+C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C,CHEMBL691,0
+C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C,CHEMBL1201151,0
+C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C,CHEMBL2103774,0
+C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,CHEMBL1201146,0
+C#Cn1c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc2n(CC(C)C)c1=O,CHEMBL303807,0
+C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1,CHEMBL43064,0
+C/C(=C/C(=O)Nc1nccs1)Nc1ccc(Cl)cc1,CHEMBL5289112,0
+C/C(=C/C(=O)Nc1nccs1)Nc1ccccc1,CHEMBL5283454,0
+C/C=C/C(=O)N(CC)c1ccccc1C,CHEMBL1200709,0
+C/C=C1\[C@H]2C=C(C)C[C@@]1(N)c1ccc(=O)[nH]c1C2,CHEMBL1255901,0
+C/C=C\c1ccc(O)c(OC)c1,CHEMBL445206,0
+C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1,CHEMBL75880,0
+C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1,CHEMBL1908847,0
+C=C(C)C1(O)OC(=O)C=C1OC,CHEMBL495778,0
+C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C,CHEMBL47244,0
+C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1,CHEMBL429023,0
+C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,CHEMBL456,0
+C=C1C(=O)O[C@H]2[C@H]1CC/C(C)=C/CC[C@@]1(C)O[C@@H]21,CHEMBL540445,0
+C=CC(=O)N1CC[C@H](Oc2nc(-c3n[nH]c(=O)[nH]3)cc3ccccc23)C1,CHEMBL5073622,0
+C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O,CHEMBL447,0
+C=CCN1C(=O)c2nc(Cc3ccccc3)n(Cc3ccccc3)c2N2C[C@@H](Cc3ccccc3)N=C12,CHEMBL194542,0
+C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,CHEMBL80,0
+C=CCc1c(-c2cccc(NS(=O)(=O)c3cccs3)c2)oc(=O)c2cc(F)ccc12,CHEMBL4854331,0
+C=CCc1ccc(O)c(OC)c1,CHEMBL42710,0
+C=CCc1ccc2c(c1)OCO2,CHEMBL242273,0
+C=CCn1cc(-c2nc3ccccc3nc2Cl)c2cc(OC)ccc21,CHEMBL4468513,0
+CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,CHEMBL1276308,0
+CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1,CHEMBL56337,0
+CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,CHEMBL1464,0
+CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,CHEMBL628,0
+CC(=O)N1CCC(c2nc3ccccc3nc2OC2CN(c3ccc4ccccc4n3)C2)CC1,CHEMBL3356684,0
+CC(=O)N1CCC(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1,CHEMBL3356681,0
+CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,CHEMBL157101,0
+CC(=O)N1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1,CHEMBL3086099,0
+CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,CHEMBL1201220,0
+CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc([S+](C)[O-])n2C)ccn1,CHEMBL1773422,0
+CC(=O)Nc1ccc(-c2nnc(O)n3c(Br)c(Br)nc23)cc1,CHEMBL366491,0
+CC(=O)Nc1ccc(O)cc1,CHEMBL112,0
+CC(=O)Nc1cccc(O)c1,CHEMBL9419,0
+CC(=O)Nc1nnc(S(N)(=O)=O)s1,CHEMBL20,0
+CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,CHEMBL1201010,0
+CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,CHEMBL1200545,0
+CC(=O)OCC(=O)[C@@]12OC(C)(C)O[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,CHEMBL1501,0
+CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O,CHEMBL880,0
+CC(=O)OCC(COC(C)=O)OC(C)=O,CHEMBL1489254,0
+CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1,CHEMBL1200629,0
+CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,CHEMBL1201139,0
+CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,CHEMBL110691,0
+CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C,CHEMBL139835,0
+CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,CHEMBL717,0
+CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,CHEMBL942,0
+CC(=O)Oc1ccccc1-c1nc2ccc[nH]c-2n1,CHEMBL28240,0
+CC(=O)Oc1ccccc1C(=O)O,CHEMBL25,0
+CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12,CHEMBL1393,0
+CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,CHEMBL1062,0
+CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,CHEMBL1200600,0
+CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,CHEMBL1390,0
+CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,CHEMBL103,0
+CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,CHEMBL563,0
+CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,CHEMBL19299,0
+CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1,CHEMBL340978,0
+CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,CHEMBL571,0
+CC(C(=O)O)c1cccc(Oc2ccccc2)c1,CHEMBL1297,0
+CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,CHEMBL1399,0
+CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,CHEMBL914,0
+CC(C)(C(=O)c1cccnc1)c1cccnc1,CHEMBL934,0
+CC(C)(C)/N=C\Nc1nc2c(=O)n(CC3CC3)c(=O)n(CC3CC3)c2[nH]1,CHEMBL358574,0
+CC(C)(C)C1=NN(c2ccc(C(=O)O)cc2)C(c2cc(F)cc(F)c2)C1,CHEMBL4867698,0
+CC(C)(C)C1=NN(c2ccc(C(=O)O)cc2)C(c2ccc(C(F)(F)F)cc2)C1,CHEMBL4849273,0
+CC(C)(C)C1CCc2c(sc(NC(=O)c3ccncc3)c2C(N)=O)C1,CHEMBL576656,0
+CC(C)(C)N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3c(Cl)cccc3Cl)N2C1=O,CHEMBL1650692,0
+CC(C)(C)N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3c(Cl)cccc3Cl)N2C1=O,CHEMBL1650691,0
+CC(C)(C)N1CC(=O)N2[C@@H](c3c(Cl)cccc3Cl)c3[nH]c4ccccc4c3C[C@H]2C1=O,CHEMBL1650887,0
+CC(C)(C)N1CC(=O)N2[C@@H](c3ccc(Cl)c(Cl)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O,CHEMBL1650883,0
+CC(C)(C)N1CC(=O)N2[C@@H](c3ccc(Cl)c(Cl)c3)c3[nH]c4ccccc4c3C[C@H]2C1=O,CHEMBL1650884,0
+CC(C)(C)N1CC(=O)N2[C@H](c3c(Cl)cccc3Cl)c3[nH]c4ccccc4c3C[C@@H]2C1=O,CHEMBL1650886,0
+CC(C)(C)N1CC(=O)N2[C@H](c3ccc(Cl)c(Cl)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O,CHEMBL1650855,0
+CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,CHEMBL5483011,0
+CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,CHEMBL710,0
+CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2,CHEMBL521606,0
+CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1,CHEMBL49080,0
+CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,CHEMBL714,0
+CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,CHEMBL1201237,0
+CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,CHEMBL499,0
+CC(C)(C)Oc1ccccc1-c1nc2ccc[nH]c-2n1,CHEMBL413969,0
+CC(C)(C)c1ccc(S(=O)(=O)/C=C/C#N)cc1,CHEMBL270299,0
+CC(C)(CO)C(O)C(=O)NCCCO,CHEMBL1371937,0
+CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c2cnc(N)nc21,CHEMBL4212531,0
+CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O,CHEMBL557555,0
+CC(C)(Oc1ccc(C2CCCc3ccccc32)cc1)C(=O)O,CHEMBL1909070,0
+CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,CHEMBL264374,0
+CC(C)(Oc1ccc(Cl)cc1)C(=O)O,CHEMBL683,0
+CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,CHEMBL418971,0
+CC(C)=CCC/C(C)=C/CO,CHEMBL25719,0
+CC(C)=CCc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O,CHEMBL2018876,0
+CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)CC2=O,CHEMBL460647,0
+CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,CHEMBL806,0
+CC(C)C(=O)c1c(C(C)C)nn2ccccc12,CHEMBL19449,0
+CC(C)C(Br)C(=O)NC(N)=O,CHEMBL1515611,0
+CC(C)CC(=O)c1ccc(OC(F)F)c(OC2CCOC2)c1,CHEMBL458298,0
+CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1,CHEMBL1419,0
+CC(C)CCOCCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncccn2)s1,CHEMBL4213879,0
+CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,CHEMBL116,0
+CC(C)CNc1nc(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)nc2c1ncn2C,CHEMBL5195857,0
+CC(C)CNc1nc(Nc2cccc(S(=O)(=O)N3CCN(C)CC3)c2)nc2c1ncn2C,CHEMBL5193806,0
+CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O,CHEMBL29292,0
+CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,CHEMBL493,0
+CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,CHEMBL1403281,0
+CC(C)Cc1ccc(C(C)C(=O)O)cc1,CHEMBL521,0
+CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1,CHEMBL427526,0
+CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,CHEMBL175,0
+CC(C)Cn1c(=O)[nH]c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc21,CHEMBL61875,0
+CC(C)Cn1c(=O)n(-c2ccccn2)c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc21,CHEMBL292473,0
+CC(C)Cn1c(=O)n(-c2ccncc2)c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc21,CHEMBL302874,0
+CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(-c3ccccc3)nc21,CHEMBL421163,0
+CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(-c3ccccc3F)nc21,CHEMBL86598,0
+CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(-c3ccccc3N(C)C)nc21,CHEMBL87106,0
+CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(-c3ccccc3O)nc21,CHEMBL86501,0
+CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(-c3ccccc3OCc3ccccc3)nc21,CHEMBL89381,0
+CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc21,CHEMBL59727,0
+CC(C)Cn1c(=O)n(C)c(=O)c2c1nc(NC1CCCC1)n2Cc1ccccc1,CHEMBL320697,0
+CC(C)Cn1c(=O)n(C)c(=O)c2c1nc(NC1CCCCC1)n2Cc1ccccc1,CHEMBL320293,0
+CC(C)Cn1c(=O)n(CC(C)(C)C)c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc21,CHEMBL60514,0
+CC(C)Cn1c(=O)n(CCC2CCCCC2)c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc21,CHEMBL60206,0
+CC(C)Cn1c(=O)n(CN(C(C)C)C(C)C)c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc21,CHEMBL59247,0
+CC(C)Cn1c(=O)n(CN)c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc21,CHEMBL61557,0
+CC(C)Cn1c(=O)n(CO)c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc21,CHEMBL60094,0
+CC(C)Cn1c(=O)n(COc2ccccc2)c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc21,CHEMBL417398,0
+CC(C)Cn1c(=O)n(CSc2ccccc2)c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc21,CHEMBL61496,0
+CC(C)Cn1c(=O)n(Cc2cccc3c2OCO3)c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc21,CHEMBL61484,0
+CC(C)Cn1cnc2c(N)nc3ccccc3c21,CHEMBL1282,0
+CC(C)N1C(=O)c2nc(Cc3ccccc3)n(Cc3ccccc3)c2N2C[C@@H](Cc3ccccc3)N=C21,CHEMBL370270,0
+CC(C)N1CCC(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)nc3[nH]cnc23)CC1,CHEMBL5191329,0
+CC(C)N1CCN(C(=O)c2[nH]c(Cc3ccc(O)cc3)c3oc4ccccc4c(=O)c23)CC1,CHEMBL4060717,0
+CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,CHEMBL1306,0
+CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,CHEMBL24,0
+CC(C)NCC(O)COc1cccc2[nH]ccc12,CHEMBL500,0
+CC(C)NCC(O)COc1cccc2ccccc12,CHEMBL27,0
+CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,CHEMBL471,0
+CC(C)NCC(O)c1ccccc1Cl,CHEMBL1902627,0
+CC(C)NC[C@@H](O)COc1cccc2ccccc12,CHEMBL275742,0
+CC(C)NC[C@H](O)COc1cccc2[nH]ccc12,CHEMBL117405,0
+CC(C)NC[C@H](O)COc1cccc2ccccc12,CHEMBL452861,0
+CC(C)NNC(=O)c1ccncc1,CHEMBL92401,0
+CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,CHEMBL672,0
+CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1,CHEMBL165790,0
+CC(C)S(=O)(=O)n1c(N)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1,CHEMBL439809,0
+CC(C)[C@@H](CO)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1,CHEMBL322137,0
+CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O,CHEMBL1255837,0
+CC(C)[C@H](CO)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1,CHEMBL106410,0
+CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21,CHEMBL1349,0
+CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,CHEMBL1385840,0
+CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1,CHEMBL783,0
+CC(C)c1cccc(C(C)C)c1O,CHEMBL526,0
+CC(C)c1ncc2c(=O)[nH]c3cc(C(=O)N(C)C)ccc3n12,CHEMBL3676169,0
+CC(C)c1nn2cccc3c2c1C1=NN(Cc2ccccc2)C(=O)CC1C3,CHEMBL1779436,0
+CC(C)c1nn2cccc3c2c1C1=NNC(=O)CC1C3,CHEMBL1779435,0
+CC(C)c1nn2ccccc2c1-c1ccc(=O)[nH]n1,CHEMBL1777830,0
+CC(C)c1nn2ccccc2c1-c1ccc(Cl)nn1,CHEMBL1779440,0
+CC(C)c1nn2ccccc2c1C1=NN(Cc2ccccc2)C(=O)CC1,CHEMBL1779437,0
+CC(C)c1nn2ccccc2c1C1=NNC(=O)CC1,CHEMBL1779427,0
+CC(C)c1nn2ccccc2c1C1=NNC(=O)C[C@@H]1C,CHEMBL1779426,0
+CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,CHEMBL2220442,0
+CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1,CHEMBL926,0
+CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,CHEMBL429,0
+CC(CN1c2ccccc2Sc2ccccc21)N(C)C,CHEMBL643,0
+CC(N)C12CC3CC(CC(C3)C1)C2,CHEMBL959,0
+CC(N)Cc1c[nH]c2ccc(OCc3cccs3)cc12,CHEMBL1255834,0
+CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,CHEMBL894,0
+CC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL871,0
+CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,CHEMBL37390,0
+CC(c1cc2ccccc2s1)N(O)C(N)=O,CHEMBL93,0
+CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1,CHEMBL411,0
+CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,CHEMBL83,0
+CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,CHEMBL1504,0
+CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,CHEMBL1200845,0
+CC1(C)O[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)CO)O1,CHEMBL989,0
+CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,CHEMBL1512,0
+CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,CHEMBL1201012,0
+CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,CHEMBL29,0
+CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,CHEMBL1082,0
+CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,CHEMBL174,0
+CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,CHEMBL1537,0
+CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2,CHEMBL504760,0
+CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,CHEMBL403,0
+CC1(C)[C@H]2CC[C@]1(C)C(=O)C2,CHEMBL2252949,0
+CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1,CHEMBL7002,0
+CC12CCC(CC1)C(C)(C)O2,CHEMBL485259,0
+CC12CCc3nn4ccccc4c3C1=NN(Cc1ccccc1)C(=O)C2,CHEMBL1779432,0
+CC12CCc3nn4ccccc4c3C1=NNC(=O)C2,CHEMBL1779431,0
+CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1,CHEMBL38,0
+CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1,CHEMBL547,0
+CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,CHEMBL1727,0
+CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1,CHEMBL488025,0
+CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1,CHEMBL15770,0
+CC1=C2C(=CO[C@H](C)[C@H]2C)C(O)=C(C(=O)O)C1=O,CHEMBL510139,0
+CC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c2ccc(O)cc2)C1,CHEMBL465040,0
+CC1=NN(c2ccccc2)C(=O)C1,CHEMBL290916,0
+CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1,CHEMBL181,0
+CC1CC(=O)NN=C1c1c(C(C)C)nn2ccccc12,CHEMBL1779335,0
+CC1CC(O)=NN=C1c1ccc(-n2ccnc2)cc1,CHEMBL440593,0
+CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1,CHEMBL1480987,0
+CC1CCC(NC(=O)N(CCCl)N=O)CC1,CHEMBL12948,0
+CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1,CHEMBL277100,0
+CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,CHEMBL4,0
+CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,CHEMBL406,0
+CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1,CHEMBL4441262,0
+CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,CHEMBL1159650,0
+CCC(C#N)(CC)Nc1nc(NC)nc(-n2cncn2)n1,CHEMBL2402509,0
+CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,CHEMBL1064,0
+CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1,CHEMBL2107687,0
+CCC(C)Sc1nc2c(c(=O)n1-c1ccccc1)SCC2,CHEMBL3919432,0
+CCC(CC)c1nn(CC)c2c1N=C(c1ccc(C(=O)O)cc1)CNC2=O,CHEMBL2387019,0
+CCC(CC)n1ncc2c(=O)[nH]c(CC3CCCCC3)nc21,CHEMBL3661035,0
+CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CHEMBL267894,0
+CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,CHEMBL40,0
+CCC1(c2ccccc2)C(=O)NCNC1=O,CHEMBL856,0
+CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O,CHEMBL1481,0
+CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1,CHEMBL642,0
+CCCC(=O)c1ccc(OC)c(OC2CCOCC2)c1,CHEMBL456368,0
+CCCC(O)(c1ccc(Oc2ccccn2)c(OC)c1)c1cnc2ccccc2c1,CHEMBL514277,0
+CCCC/C=C/c1cc(C)ccc1/C=C/CC(=O)O,CHEMBL1079947,0
+CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,CHEMBL1370,0
+CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C,CHEMBL1069,0
+CCCCC(CC)CN1C=NC2C(=O)NC(Cc3ccc(OC)cc3)=NC21,CHEMBL4591047,0
+CCCCC(CC)CN1C=NC2C(=O)NC(Cc3ccc(OCc4ccccc4)cc3)=NC21,CHEMBL4580973,0
+CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,CHEMBL1513,0
+CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,CHEMBL101,0
+CCCCCC(O)c1cc(C)ccc1/C=C/CC(=O)O,CHEMBL1079948,0
+CCCCCCCCCc1ccc(O)cc1,CHEMBL153062,0
+CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1,CHEMBL404849,0
+CCCCCCCCc1ccc(O)cc1,CHEMBL195437,0
+CCCCCCNC(=O)Oc1cccc(-c2ccc([C@H](C)C(=O)O)cc2F)c1,CHEMBL3774784,0
+CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,CHEMBL460499,0
+CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc21,CHEMBL50378,0
+CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21,CHEMBL296435,0
+CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C,CHEMBL211501,0
+CCCCCCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncccn2)s1,CHEMBL4211280,0
+CCCCCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncccn2)o1,CHEMBL4209592,0
+CCCCCn1c(-c2ccco2)nc2c(NCCCOC)ccnc21,CHEMBL4784075,0
+CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(CC)s3)N2C1=O,CHEMBL4294847,0
+CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(CC)s3)N2C1=O,CHEMBL4286831,0
+CCCCN1CC(=O)N2[C@@H](c3ccccc3Br)c3[nH]c4ccccc4c3C[C@@H]2C1=O,CHEMBL1097921,0
+CCCCN1CC(=O)N2[C@@H](c3ccccc3Br)c3[nH]c4ccccc4c3C[C@H]2C1=O,CHEMBL1097922,0
+CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C,CHEMBL1200396,0
+CCCCNC(=O)Nc1ccc(-c2nnc(O)n3c(Br)c(Br)nc23)cc1,CHEMBL355748,0
+CCCCNC(=O)Nc1cccc(-c2nnc(O)n3c(Br)c(Br)nc23)c1,CHEMBL176346,0
+CCCCNC(=O)Nc1ccccc1-c1nnc(O)n2c(Br)c(Br)nc12,CHEMBL170228,0
+CCCCNc1ccc(C(=O)OCCN(C)C)cc1,CHEMBL698,0
+CCCCOC(=O)c1ccc(N)cc1,CHEMBL127516,0
+CCCCOCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncccn2)s1,CHEMBL4218713,0
+CCCCOc1cc(CC2CNC(=O)N2)ccc1OC,CHEMBL18701,0
+CCCCOc1ccc(OCCCN2CCOCC2)cc1,CHEMBL1198,0
+CCCCOc1cncc(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1,CHEMBL3331521,0
+CCCCSc1nc2c(c(=O)n1-c1ccccc1)SCC2,CHEMBL3955950,0
+CCCCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncccn2)s1,CHEMBL4206148,0
+CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,CHEMBL191,0
+CCCCn1c2c(c3c(OC)cc(OC)cc31)CCn1c-2nc2ccccc2c1=O,CHEMBL4635751,0
+CCCCn1nc(C)c2c(nc(C)n3nc(-c4ccccc4)cc23)c1=O,CHEMBL379596,0
+CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,CHEMBL316561,0
+CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,CHEMBL897,0
+CCCN1C(=O)c2[nH]c(Cc3ccccc3)nc2N2C[C@@H](Cc3ccccc3)N=C12,CHEMBL363388,0
+CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,CHEMBL531,0
+CCCNC(=O)COc1c(C(=O)Cc2c(Cl)cncc2Cl)ccc(OC)c1OC,CHEMBL3315088,0
+CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,CHEMBL498,0
+CCCNC(C)C(=O)Nc1ccccc1C,CHEMBL1194,0
+CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,CHEMBL631,0
+CCCNc1ccccc1-c1nc2ccc[nH]c-2n1,CHEMBL32093,0
+CCCNc1nc(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)nc2c1ncn2C,CHEMBL5183757,0
+CCCNc1nc(Nc2cccc(S(=O)(=O)N3CCN(C)CC3)c2)nc2c1ncn2C,CHEMBL5200266,0
+CCCOCCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncccn2)s1,CHEMBL4206451,0
+CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N,CHEMBL1196,0
+CCCOc1ccc(NC(=O)C(C)C)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1,CHEMBL246743,0
+CCCOc1ccc(NC(=O)C2CCCCC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1,CHEMBL396610,0
+CCCOc1ccc(NC(=O)CC)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1,CHEMBL392182,0
+CCCOc1ccc(NC(=O)CCC)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1,CHEMBL246329,0
+CCCOc1ccc(NC(C)=O)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1,CHEMBL248165,0
+CCCOc1ccc(S(=O)(=O)N2CCC(CC(=O)O)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1,CHEMBL246988,0
+CCCOc1ccc(S(=O)(=O)N2CCC(CCC(=O)O)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1,CHEMBL245388,0
+CCCOc1ccc(S(=O)(=O)N2CCC(CCCC(=O)O)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1,CHEMBL395660,0
+CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(N)cc(=O)[nH]1,CHEMBL2180654,0
+CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(O)cc(=O)[nH]1,CHEMBL2180655,0
+CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(c(=O)[nH]1)CCC2,CHEMBL2180955,0
+CCCOc1ccccc1-c1cn2cccnc2n1,CHEMBL432659,0
+CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1,CHEMBL1483,0
+CCCSc1ccccc1-c1nc2ccc[nH]c-2n1,CHEMBL31954,0
+CCCSc1nc2c(c(=O)n1-c1ccc(C)cc1)SCC2,CHEMBL3950652,0
+CCCSc1nc2c(c(=O)n1-c1ccccc1)SCC2,CHEMBL3928332,0
+CCCSc1nc2c(c(=O)n1-c1ccccc1OC)SCC2,CHEMBL3913943,0
+CCC[C@@H]1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2,CHEMBL5308250,0
+CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1,CHEMBL1447,0
+CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1,CHEMBL1753,0
+CCC[S+]([O-])c1ccccc1-c1nc2c(c(C)nn2C)c(=O)[nH]1,CHEMBL287779,0
+CCCc1cc(=O)[nH]c(=S)[nH]1,CHEMBL1518,0
+CCCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncccn2)s1,CHEMBL4217865,0
+CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(C(=O)O)CC4)ccc3OCC)nc12,CHEMBL246135,0
+CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(CC(=O)O)CC4)ccc3OCC)nc12,CHEMBL246136,0
+CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(CCC(=O)O)CC4)ccc3OCC)nc12,CHEMBL391333,0
+CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(CCCC(=O)O)CC4)ccc3OCC)nc12,CHEMBL264319,0
+CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)cc4c3OCC4)nc12,CHEMBL245389,0
+CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)cc4c3OCCO4)nc12,CHEMBL245391,0
+CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)cc4c3OCO4)nc12,CHEMBL247190,0
+CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CCC(=O)O)CC4)ccc3OCC)nc12,CHEMBL246337,0
+CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CCO)CC4)cc4c3OCC4)nc12,CHEMBL245595,0
+CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CCO)CC4)cc4c3OCCC4)nc12,CHEMBL397076,0
+CCCn1c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc2n(CC(C)C)c1=O,CHEMBL59069,0
+CCCn1c(N)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1,CHEMBL144374,0
+CCCn1c2c(c3c(OC)cc(OC)cc31)CCn1c-2nc2ccccc2c1=O,CHEMBL4639525,0
+CCCn1nc(C)c2c(nc(C)n3nc(-c4ccccc4)cc23)c1=O,CHEMBL212085,0
+CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1,CHEMBL1521,0
+CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,CHEMBL157138,0
+CCN(CC)C(=O)c1cc(-c2cccs2)nc2c1c(C)nn2-c1ccccc1C,CHEMBL3972355,0
+CCN(CC)C(=O)c1cc(-c2ccnn2C)nc2c1c(C(F)F)nn2-c1ccccc1,CHEMBL5432407,0
+CCN(CC)C(=O)c1cc(-c2ccnn2C)nc2c1c(C)nn2-c1ccccc1,CHEMBL5412917,0
+CCN(CC)C(=O)c1cc(-c2ccnn2C)nc2c1c(C)nn2-c1ccccc1Cl,CHEMBL5415099,0
+CCN(CC)C(=O)c1cc(-c2ccnn2CC)nc2c1c(C)nn2-c1ccccc1,CHEMBL5419115,0
+CCN(CC)C(=O)c1cc(-c2ccnn2CC)nc2c1c(C)nn2-c1ccccc1F,CHEMBL5396653,0
+CCN(CC)C(=S)SSC(=S)N(CC)CC,CHEMBL964,0
+CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,CHEMBL1231,0
+CCN(CC)CC(=O)Nc1c(C)cccc1C,CHEMBL79,0
+CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CHEMBL7568,0
+CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,CHEMBL86,0
+CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC,CHEMBL84158,0
+CCN(CC)CCNC(=O)c1ccc(N)cc1,CHEMBL640,0
+CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1,CHEMBL1123,0
+CCN(CC)CCOC(=O)c1ccc(N)cc1,CHEMBL569,0
+CCN(CC)CCOCCC1=CCC2CC1C2(C)C,CHEMBL1630579,0
+CCN(CC)Cc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1,CHEMBL121831,0
+CCN(CC)Cc1ccc(NC(=O)c2ccccc2)c(C(=O)C(=O)N(CC)CC)c1,CHEMBL4068888,0
+CCN(CC)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(=O)[nH]c3c2=O)cc1,CHEMBL1911572,0
+CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12,CHEMBL1535,0
+CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21,CHEMBL4297522,0
+CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3c(Cl)cccc3Cl)N2C1=O,CHEMBL1650682,0
+CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3sccc3C)N2C1=O,CHEMBL4283262,0
+CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3c(Cl)cccc3Cl)N2C1=O,CHEMBL1650681,0
+CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3Br)N2C1=S,CHEMBL1095583,0
+CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccc(C)c(Cl)c2)N2C1=N[C@@H]1CCC[C@@H]12,CHEMBL25783,0
+CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccc([N+](=O)[O-])cc2)N2C1=N[C@@H]1CCC[C@@H]12,CHEMBL279652,0
+CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2cccc(Br)c2)N2C1=N[C@@H]1CCC[C@@H]12,CHEMBL23186,0
+CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2cccc(C)c2)N2C1=N[C@@H]1CCC[C@@H]12,CHEMBL23368,0
+CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2cccc(Cl)c2)N2C1=N[C@@H]1CCC[C@@H]12,CHEMBL279501,0
+CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2cccc(OC)c2)N2C1=N[C@@H]1CCC[C@@H]12,CHEMBL283056,0
+CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccccc2)N2C[C@@H](Cc3ccccc3)N=C12,CHEMBL370965,0
+CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccccc2C)N2C1=N[C@@H]1CCC[C@@H]12,CHEMBL26498,0
+CCN1C(=O)c2c(nc(I)n2Cc2ccccc2)N2C[C@@H](Cc3ccccc3)N=C12,CHEMBL191785,0
+CCN1C(=O)c2c(nc(N(C)C)n2Cc2ccc(OC)cc2)N2C1=N[C@@H]1CCC[C@@H]12,CHEMBL24805,0
+CCN1C(=O)c2c(nc(S(=O)(=O)CC)n2Cc2ccc(OC)cc2)N2C1=N[C@@H]1CCC[C@@H]12,CHEMBL24116,0
+CCN1CC(=O)N2[C@@H](c3c(Cl)cccc3Cl)c3[nH]c4ccccc4c3C[C@H]2C1=O,CHEMBL1650875,0
+CCN1CC(=O)N2[C@@H](c3ccc(Cl)c(Cl)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O,CHEMBL1650871,0
+CCN1CC(=O)N2[C@@H](c3ccccc3Br)c3[nH]c4ccccc4c3C[C@@H]2C1=O,CHEMBL1094588,0
+CCN1CC(=O)N2[C@@H](c3ccccc3Br)c3[nH]c4ccccc4c3C[C@H]2C1=O,CHEMBL1094589,0
+CCN1CC(=O)N2[C@H](c3c(Cl)cccc3Cl)c3[nH]c4ccccc4c3C[C@@H]2C1=O,CHEMBL1650874,0
+CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O,CHEMBL1754,0
+CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,CHEMBL26,0
+CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,CHEMBL267044,0
+CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O,CHEMBL702,0
+CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,CHEMBL15511,0
+CCNC(=O)N1[C@H](c2ccc(CC)o2)c2[nH]c3ccccc3c2C[C@@H]1C(=O)OC,CHEMBL4283024,0
+CCNC(=O)N1[C@H](c2ccc(CC)s2)c2[nH]c3ccccc3c2C[C@@H]1C(=O)OC,CHEMBL4289975,0
+CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1,CHEMBL248702,0
+CCNc1ncn(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)C)nc1-2,CHEMBL362652,0
+CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,CHEMBL565,0
+CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,CHEMBL1480,0
+CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,CHEMBL475534,0
+CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C,CHEMBL460291,0
+CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl,CHEMBL1491,0
+CCOC(=O)N1CCC2(CC1)NC(=O)c1ccccc1N2,CHEMBL2137306,0
+CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21,CHEMBL1566249,0
+CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL578,0
+CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O,CHEMBL1592,0
+CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21,CHEMBL1168,0
+CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O,CHEMBL838,0
+CCOC(=O)c1cc2c3cccnc3cc(CCc3nc(-c4ccccc4)cn3C)n2n1,CHEMBL3317684,0
+CCOC(=O)c1cc2c3cccnc3cc(CCc3nc4ccccc4n3C)n2n1,CHEMBL3317685,0
+CCOC(=O)c1ccc(N)cc1,CHEMBL278172,0
+CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,CHEMBL407,0
+CCOC(=O)n1ccn(C)c1=S,CHEMBL508102,0
+CCOCCn1nc(CC)c2nc(N3CCC(CN)CC3)nc(Nc3cc(C)ccn3)c21,CHEMBL1094489,0
+CCOc1c(Cl)cc(C(=O)Nc2ccc(C(=O)O)c(C)c2)cc1OC(C)C,CHEMBL4202767,0
+CCOc1c(F)cc(-c2cc(C(C)(C)C)nn2-c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F,CHEMBL4864959,0
+CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,CHEMBL60889,0
+CCOc1cc2c(cc1C(=O)N(C)C)[nH]c(=O)c1cnc(C3CCCCC3)n12,CHEMBL3676171,0
+CCOc1cc2cc(CO)c(CO)c(-c3cc(N)c(OC)c(OC)c3)c2cc1OCC,CHEMBL542178,0
+CCOc1cc2cc(CO)c(CO)c(C3=CCN(CCOC)C(=O)C3)c2cc1OC,CHEMBL330241,0
+CCOc1cc2cc(CO)c(CO)c(C3=CCN(CCOC)C(=O)C3)c2cc1OCC,CHEMBL91632,0
+CCOc1ccc(C2=NN(c3ccc(C(=O)O)cc3)C(c3ccc(OC)cc3)C2)cc1,CHEMBL4869252,0
+CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(=O)[nH]c(=O)n(C)c2[nH]1,CHEMBL316185,0
+CCOc1ccc2nc(SCC(=O)NCc3ccc(C(=O)O)cc3)sc2c1,CHEMBL203775,0
+CCOc1ccccc1-c1nc(O)c2nc3ccccn3c2n1,CHEMBL194275,0
+CCOc1ccccc1-c1nc2ccc[nH]c-2n1,CHEMBL31359,0
+CCOc1ccccc1-n1c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc2n(CC(C)C)c1=O,CHEMBL61531,0
+CCOc1ccccc1C1=NN(c2ccc(C(=O)O)cc2)C(c2ccc(OC)cc2)C1,CHEMBL4863819,0
+CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,CHEMBL1016,0
+CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C,CHEMBL1220,0
+CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,CHEMBL1201356,0
+CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1,CHEMBL1065,0
+CC[C@@H](CO)NCCN[C@@H](CC)CO,CHEMBL44884,0
+CC[C@@H](NC(=O)c1cnn2cc(C)cnc12)c1ccc(OC(F)(F)F)cc1,CHEMBL4059831,0
+CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O,CHEMBL4802045,0
+CC[C@@H]1CN2C(=N1)N(CC)C(=O)c1nc(Cc3ccccc3)n(Cc3ccccc3)c12,CHEMBL197083,0
+CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,CHEMBL84,0
+CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,CHEMBL65,0
+CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,CHEMBL54440,0
+CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,CHEMBL503,0
+CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,CHEMBL1144,0
+CC[C@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O,CHEMBL4802048,0
+CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21,CHEMBL50588,0
+CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@H]5O)N3[C@@H]1O,CHEMBL5314404,0
+CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C,CHEMBL1200623,0
+CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1,CHEMBL1909073,0
+CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(CC(=O)O)cc1,CHEMBL1782306,0
+CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,CHEMBL481,0
+CCc1cc(C#N)cc2c(NCc3ccc(OC)c(Cl)c3)c(COCC[18F])cnc12,CHEMBL5269289,0
+CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1,CHEMBL1902981,0
+CCc1ccc(C(=O)c2[nH]c3ccccc3c2CCNc2ccc(-c3ccccn3)cn2)o1,CHEMBL4276762,0
+CCc1ccc(C(=O)c2[nH]c3ccccc3c2CCNc2ncc(-c3ccc(OC)c(OC)c3)cn2)o1,CHEMBL4279518,0
+CCc1ccc(C(=O)c2[nH]c3ccccc3c2C[C@@H]2NC(=O)CN(C)C2=O)s1,CHEMBL4294251,0
+CCc1ccc(C(=O)c2[nH]c3ccccc3c2C[C@@H]2NC(=O)N(CC)C2=O)s1,CHEMBL4279095,0
+CCc1ccc(C(=O)c2[nH]c3ccccc3c2C[C@H]2NC(=O)CN(C)C2=O)s1,CHEMBL4282992,0
+CCc1ccc(C(=O)c2[nH]c3ccccc3c2C[C@H]2NC(=O)N(CC)C2=O)s1,CHEMBL4286360,0
+CCc1ccc(C2c3[nH]c4ccc(C)cc4c(=O)c3CN2c2ncccn2)s1,CHEMBL4210344,0
+CCc1ccc(C2c3[nH]c4ccc(Cl)cc4c(=O)c3CN2c2ncccn2)s1,CHEMBL4204842,0
+CCc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)/C=C/c2ccc(C(=O)OC)cc2)s1,CHEMBL4284130,0
+CCc1ccc(C2c3[nH]c4ccccc4c3CCN2c2ccc(-c3ccccn3)cn2)o1,CHEMBL4278341,0
+CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1,CHEMBL595,0
+CCc1ccc(CNc2ncnc3c(OC)c(OC)c(OC)cc23)cc1,CHEMBL340289,0
+CCc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C)CC(=O)N23)o1,CHEMBL4288988,0
+CCc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C)CC(=O)N23)o1,CHEMBL4292802,0
+CCc1ccc2c(c1)[nH]c(=O)c1cnc(CCC(=O)O)n12,CHEMBL3676175,0
+CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,CHEMBL622,0
+CCc1nc2c(=O)n(Cc3ccccc3)nc(-c3cccnc3)c2c2cc(-c3ccccc3)nn12,CHEMBL1278011,0
+CCc1nn(-c2ccc(F)cc2)c2c1CCN(c1ccccc1)C2=O,CHEMBL73894,0
+CCc1nn(C2CCCC2)c2c1CCN(c1ccccc1C)C2=O,CHEMBL75819,0
+CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,CHEMBL388590,0
+CCn1c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc2n(CC(C)C)c1=O,CHEMBL60041,0
+CCn1c(=O)c2c(nc(NC3CCCC3)n2Cc2ccccc2)n(CC(C)C)c1=O,CHEMBL432404,0
+CCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccccc2)n(CC(C)C)c1=O,CHEMBL106517,0
+CCn1c(Nc2ccncc2F)nc2c(C3CCCN(C(=O)C(C)(C)CO)C3)csc2c1=O,CHEMBL3360171,0
+CCn1c2c(c3c(OC)cc(OC)cc31)CCn1c-2nc2ccccc2c1=O,CHEMBL4649889,0
+CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CHEMBL267648,0
+CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21,CHEMBL561,0
+CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,CHEMBL9,0
+CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,CHEMBL826,0
+CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21,CHEMBL311350,0
+CCn1nc(C)c2c(nc(C)n3nc(-c4ccccc4)cc23)c1=O,CHEMBL378077,0
+CCn1ncc(-c2nc3c(N[C@H]4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C,CHEMBL4575012,0
+CCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C,CHEMBL4570812,0
+CN(/N=C/c1cccs1)C(=O)c1ccc2c(c1)OCO2,CHEMBL573324,0
+CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCC2(CCCO2)CC1N1CCCC1,CHEMBL118865,0
+CN(C)/C=N/c1nc2c(=O)n(CC3CC3)c(=O)n(CC3CC3)c2[nH]1,CHEMBL145515,0
+CN(C)/N=N/c1[nH]cnc1C(N)=O,CHEMBL476,0
+CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,CHEMBL841,0
+CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1,CHEMBL3417525,0
+CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1,CHEMBL521589,0
+CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1,CHEMBL54126,0
+CN(C)C(=O)c1cc2[nH]c(=O)c3cnc(C4CCCCC4)n3c2cc1Cl,CHEMBL3676172,0
+CN(C)C(=O)c1cccc(S(=O)(=O)N2CCC[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1,CHEMBL4093768,0
+CN(C)CC(O)COc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2,CHEMBL184013,0
+CN(C)CCC=C1c2ccccc2CCc2ccccc21,CHEMBL629,0
+CN(C)CCC=C1c2ccccc2COc2ccccc21,CHEMBL1628227,0
+CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,CHEMBL549,0
+CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,CHEMBL415,0
+CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,CHEMBL71,0
+CN(C)CCCN1c2ccccc2Sc2ccccc21,CHEMBL564,0
+CN(C)CCCNC(=O)c1ccc(-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)cc1,CHEMBL427513,0
+CN(C)CCCNC(=O)c1cccc(-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)c1,CHEMBL182617,0
+CN(C)CCCOc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2,CHEMBL185108,0
+CN(C)CCCOc1ccccc1-c1nc2ccc[nH]c-2n1,CHEMBL555308,0
+CN(C)CCN(Cc1cccs1)c1ccccn1,CHEMBL1411979,0
+CN(C)CCNC(=O)c1ccc(-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)cc1,CHEMBL366149,0
+CN(C)CCNC(=O)c1cccc(-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)c1,CHEMBL363084,0
+CN(C)CCOC(c1ccccc1)c1ccccc1,CHEMBL657,0
+CN(C)CCOc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2,CHEMBL184903,0
+CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,CHEMBL1201353,0
+CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CHEMBL404520,0
+CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CHEMBL1440,0
+CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1,CHEMBL64894,0
+CN(C)c1nc(N(C)C)nc(N(C)C)n1,CHEMBL1455,0
+CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12,CHEMBL822,0
+CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,CHEMBL121,0
+CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1,CHEMBL434063,0
+CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1,CHEMBL253376,0
+CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,CHEMBL990,0
+CN(Cc1ccccc1)c1nc(-c2ccccc2)nc2ccccc12,CHEMBL119321,0
+CN(N=O)C(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,CHEMBL1651906,0
+CN(c1ccccc1)c1nc(-c2ccccc2)nc2ccccc12,CHEMBL542216,0
+CN/C(=N\CCSCc1nc[nH]c1C)NC#N,CHEMBL30,0
+CN1C(=O)C(C(=O)Nc2nncs2)c2cc3occc3cc21,CHEMBL200906,0
+CN1C(=O)CC[C@H]1c1cccnc1,CHEMBL578211,0
+CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,CHEMBL12,0
+CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21,CHEMBL13341,0
+CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21,CHEMBL1598608,0
+CN1C(=O)c2[nH]c(CN3CCCC3)nc2N2C1=N[C@@H]1CCC[C@@H]12,CHEMBL308747,0
+CN1C(=O)c2[nH]c(Cc3ncc[nH]3)nc2N2C1=N[C@@H]1CCC[C@@H]12,CHEMBL70951,0
+CN1C(=O)c2nc(Cc3ccccc3)n(Cc3ccccc3)c2N2C[C@@H](Cc3ccccc3)N=C12,CHEMBL365816,0
+CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,CHEMBL527,0
+CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,CHEMBL302795,0
+CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2,CHEMBL289469,0
+CN1CC(=O)N2[C@@H](c3ccc(Br)s3)c3[nH]c4ccccc4c3C[C@@H]2C1=O,CHEMBL4284937,0
+CN1CC(=O)N2[C@@H](c3ccccc3Br)c3[nH]c4ccccc4c3C[C@@H]2C1=O,CHEMBL1097585,0
+CN1CC(=O)N2[C@@H](c3ccco3)c3[nH]c4ccccc4c3C[C@@H]2C1=O,CHEMBL4277683,0
+CN1CC(=O)N2[C@@H](c3sccc3Br)c3[nH]c4ccccc4c3C[C@@H]2C1=O,CHEMBL4285982,0
+CN1CC(=O)N2[C@H](c3ccco3)c3[nH]c4ccccc4c3C[C@@H]2C1=O,CHEMBL4289889,0
+CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1,CHEMBL516,0
+CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,CHEMBL534,0
+CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1,CHEMBL395110,0
+CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1,CHEMBL1626,0
+CN1CCC[C@H]1c1cccnc1,CHEMBL3,0
+CN1CCN(C(=O)c2ccc(-c3cc(Cl)c4c(c3)C3(CCCCC3)NC(=O)N4)cc2)CC1,CHEMBL183465,0
+CN1CCN(C(=O)c2cccc(-c3cc(Cl)c4c(c3)C3(CCCCC3)NC(=O)N4)c2)CC1,CHEMBL185370,0
+CN1CCN(C(=O)c2ccccc2-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)CC1,CHEMBL185588,0
+CN1CCN(C(c2ccccc2)c2ccccc2)CC1,CHEMBL648,0
+CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,CHEMBL42,0
+CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CHEMBL422,0
+CN1CCN(Cc2ccc3c(c2)C(=O)C(=O)N3C(=O)c2ccccc2)CC1,CHEMBL4063877,0
+CN1CCN(S(=O)(=O)c2ccc(Nc3nc(NCc4ccccc4)c4ncn(C)c4n3)cc2)CC1,CHEMBL5188011,0
+CN1CCN(S(=O)(=O)c2cccc(Nc3nc(NCc4ccccc4)c4ncn(C)c4n3)c2)CC1,CHEMBL5170729,0
+CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,CHEMBL6273,0
+CN1CCN(c2nc(NCc3ccccc3)c3ccccc3n2)CC1,CHEMBL118572,0
+CN1CCN2c3ccccc3Cc3ccccc3C2C1,CHEMBL6437,0
+CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1,CHEMBL157548,0
+CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,CHEMBL442,0
+CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,CHEMBL1732,0
+CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21,CHEMBL19215,0
+CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2,CHEMBL517712,0
+CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2,CHEMBL1319362,0
+CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2,CHEMBL56564,0
+CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2,CHEMBL1201203,0
+CN1c2cccc(O)c2C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]21,CHEMBL4750068,0
+CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]21,CHEMBL486598,0
+CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,CHEMBL1790041,0
+CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,CHEMBL3183075,0
+CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,CHEMBL94,0
+CNC1(c2ccccc2Cl)CCCCC1=O,CHEMBL742,0
+CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1,CHEMBL451,0
+CNCC(O)COc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2,CHEMBL364200,0
+CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,CHEMBL41,0
+CNCCC=C1c2ccccc2CCc2ccccc21,CHEMBL445,0
+CNCCCC12CCC(c3ccccc31)c1ccccc12,CHEMBL21731,0
+CNCCCN1c2ccccc2CCc2ccccc21,CHEMBL72,0
+CNCCCOc1ccccc1-c1nc2ccc[nH]c-2n1,CHEMBL543754,0
+CNCCOc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2,CHEMBL184979,0
+CNC[C@H](O)c1ccc(O)c(O)c1,CHEMBL679,0
+CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,CHEMBL128,0
+CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O,CHEMBL1167,0
+CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,CHEMBL809,0
+CNc1cc[n+](CCNC(=O)c2ccn3c(-c4c(C)noc4C)cnc3c2)cc1,CHEMBL5410211,0
+CNc1ccccc1-c1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1,CHEMBL87925,0
+COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],CHEMBL193,0
+COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-],CHEMBL1726,0
+COC(=O)C1Cc2cc(OC)c(OC3CCCC3)cc2CN1C(=O)c1ccc(OC(F)(F)F)cc1,CHEMBL4215772,0
+COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1,CHEMBL768,0
+COC(=O)C[N+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccc(OC)cc2OC)OCO3)C1,CHEMBL2030417,0
+COC(=O)C[N+]1(C)CCc2c(cc3c(c2C(=O)/C=C/c2cc(OC)ccc2OC)OCO3)C1,CHEMBL2030418,0
+COC(=O)N1CCC(c2ccc(OC)c(OC3CCCC3)c2)C1,CHEMBL36626,0
+COC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1,CHEMBL1454946,0
+COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1,CHEMBL685,0
+COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1,CHEMBL9514,0
+COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1,CHEMBL37161,0
+COC(=O)Nc1nc2cc([S+]([O-])c3ccccc3)ccc2[nH]1,CHEMBL42442,0
+COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)c(Cl)c2)N1,CHEMBL1650670,0
+COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)c(Cl)c2)N1C(=O)CCl,CHEMBL1650859,0
+COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1C(=O)CCl,CHEMBL1650696,0
+COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2Br)N1C(=O)CCl,CHEMBL1099246,0
+COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2c(Cl)cccc2Cl)N1,CHEMBL1650672,0
+COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(Cl)c(Cl)c2)N1,CHEMBL1650669,0
+COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(Cl)c(Cl)c2)N1C(=O)CCl,CHEMBL1650858,0
+COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(Cl)cc2Cl)N1,CHEMBL1650666,0
+COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2Br)N1,CHEMBL1095631,0
+COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2Br)N1C(=O)CCl,CHEMBL1097218,0
+COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O,CHEMBL15245,0
+COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(Cl)cccc2Cl)N1,CHEMBL1650671,0
+COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(Cl)cccc2Cl)N1C(=O)CCl,CHEMBL1650860,0
+COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)c(Cl)c2)N1C(=O)CCl,CHEMBL1650856,0
+COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2Br)N1C(=O)CCl,CHEMBL1097216,0
+COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(Cl)c(Cl)c2)N1,CHEMBL1650668,0
+COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(Cl)c(Cl)c2)N1C(=O)CCl,CHEMBL1650857,0
+COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(Cl)cc2Cl)N1,CHEMBL1650665,0
+COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(Cl)cc2Cl)N1C(=O)CCl,CHEMBL1650694,0
+COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2Br)N1,CHEMBL1098960,0
+COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2Br)N1C(=O)CCl,CHEMBL1097217,0
+COC(=O)c1ccc(O)cc1,CHEMBL325372,0
+COC(=O)c1ccccc1O,CHEMBL108545,0
+COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O,CHEMBL252556,0
+COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,CHEMBL562,0
+COCCCNC(=O)c1cnc(OCc2ccccn2)nc1NCc1ccc(OC)c(Cl)c1,CHEMBL3354269,0
+COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C,CHEMBL1219,0
+COCCN1CC=C(c2c(CO)c(CO)cc3cc(OC)c(OC)cc23)CC1=O,CHEMBL90469,0
+COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,CHEMBL1428,0
+COCCOc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCCOCC3)c2c1,CHEMBL1940057,0
+COCCc1ccc(OCC(O)CNC(C)C)cc1,CHEMBL13,0
+COCCn1cc(-c2cnc3c(N4CCOCC4)nccn23)cn1,CHEMBL3262029,0
+COC[C@@H](NC(=O)N1CC(=O)Nc2cc(OC)cnc21)c1ccc(OC(F)(F)F)c(F)c1,CHEMBL4060569,0
+COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1,CHEMBL1477,0
+COCc1cc2c3cccnc3cc(CCc3nc(-c4ccccc4)cn3C)n2n1,CHEMBL3317687,0
+COCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1,CHEMBL122681,0
+COCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncccn2)s1,CHEMBL4206974,0
+COCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O,CHEMBL71300,0
+CON1C(=O)c2nc(Cc3ccccc3)n(Cc3ccccc3)c2N2C[C@@H](Cc3ccccc3)N=C12,CHEMBL196778,0
+COP(=O)(OC)OC=C(Cl)Cl,CHEMBL167911,0
+CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12,CHEMBL105,0
+COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,CHEMBL866,0
+COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2,CHEMBL1456,0
+COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,CHEMBL31,0
+COc1c2c(c(C(=O)/C=C/c3ccc(Cl)cc3Cl)c3c1OCO3)CCN(C)C2,CHEMBL2030416,0
+COc1c2occc2cc2ccc(=O)oc12,CHEMBL416,0
+COc1cc(-c2c(CO)c(CO)cc3cc4c(cc23)OCO4)cc(OC)c1OC,CHEMBL91728,0
+COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F,CHEMBL313842,0
+COc1cc(-c2ccc(F)nc2)cc2c1nc(C)c1c(C)nc(-c3ccc(F)nc3)n12,CHEMBL3741850,0
+COc1cc(/C=C/C(=O)O)ccc1O,CHEMBL32749,0
+COc1cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)ccc1OC(=O)c1cccs1,CHEMBL203318,0
+COc1cc(Br)cc2c1nc(C)c1c(C)nc(-c3ccc(F)nc3)n12,CHEMBL3739662,0
+COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC,CHEMBL1566956,0
+COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12,CHEMBL603,0
+COc1cc(C(=O)O)ccc1C1CC(C(C)(C)C)=NN1c1ccc(C(=O)O)cc1,CHEMBL3909240,0
+COc1cc(C(CC(C)=O)c2cnc3ccccc3c2)ccc1Oc1ccccn1,CHEMBL457216,0
+COc1cc(C(F)(F)F)cc2c1nc(C)c1c(C)nc(-c3ccncc3C)n12,CHEMBL1916130,0
+COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCNCC3)c2c1,CHEMBL1939782,0
+COc1cc(C)c2nc3[nH]nc(C)c3c(NC3CCOCC3)c2c1,CHEMBL1939803,0
+COc1cc(C2CC(=O)NC(SCC(=O)Nc3ccc(Br)cc3)=C2C#N)ccc1O,CHEMBL206354,0
+COc1cc(CCNC(C)=O)c(C(=O)/C=C/c2cccc(OC)c2OC)cc1OC,CHEMBL1595193,0
+COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,CHEMBL294199,0
+COc1cc(Cl)c2nc(C)c3c(C)nc(-c4ccncc4C)n3c2c1,CHEMBL1916131,0
+COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3ccncc3C)n12,CHEMBL1916113,0
+COc1cc(N)[nH]c2nc(-c3ccc(F)cc3)c(-c3ccncc3)c1-2,CHEMBL115769,0
+COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC,CHEMBL1729,0
+COc1cc(N)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1,CHEMBL2171421,0
+COc1cc(N)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1,CHEMBL2019021,0
+COc1cc(N2CCC(N)CC2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1,CHEMBL2171422,0
+COc1cc(N2CCCNCC2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1,CHEMBL2171423,0
+COc1cc(N2CCCNCC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1,CHEMBL2019104,0
+COc1cc(N2CCN(C(C)=O)CC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1,CHEMBL2019112,0
+COc1cc(NC(C)CCCN)c2ncccc2c1,CHEMBL506,0
+COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,CHEMBL62193,0
+COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1,CHEMBL188921,0
+COc1cc(OC)c(CNc2ncnc3c(OC)c(OC)c(OC)cc23)c(OC)c1,CHEMBL125373,0
+COc1cc(OC)c2c3c([nH]c2c1)-c1nc2ccccc2c(=O)n1CC3,CHEMBL4643201,0
+COc1cc(OC)c2c3c(n(CCC(C)C)c2c1)-c1nc2ccccc2c(=O)n1CC3,CHEMBL4635055,0
+COc1cc(OC)c2nc(C)c3c(C)nc(-c4ccncc4C)n3c2c1,CHEMBL1916124,0
+COc1cc([C@@H](C)C(=O)N2CC[C@@]3(COc4cc(-c5ncccn5)c(C)nc4N3)C2)c(F)cn1,CHEMBL5432266,0
+COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC,CHEMBL61,0
+COc1cc([S+](C)[O-])ccc1-c1nc2cccnc2[nH]1,CHEMBL286020,0
+COc1cc([S+](C)[O-])ccc1-c1nc2cnccc2[nH]1,CHEMBL2110680,0
+COc1cc2c(-c3cnc(-c4ccc[nH]4)o3)c[nH]c2cc1Br,CHEMBL4564337,0
+COc1cc2c(=O)n(CCc3ccc4c(c3)OCO4)cnc2c(OC)c1OC,CHEMBL124539,0
+COc1cc2c(NCCc3ccc([N+](=O)[O-])cc3)ncnc2c(OC)c1OC,CHEMBL125714,0
+COc1cc2c(NCc3ccc([N+](=O)[O-])cc3)ncnc2c(OC)c1OC,CHEMBL125163,0
+COc1cc2c(NCc3ccncc3)ncnc2c(OC)c1OC,CHEMBL341475,0
+COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,CHEMBL107,0
+COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1C=CO[C@@H]1O2,CHEMBL1697694,0
+COc1cc2c(cc1C(=O)N(C)C)[nH]c(=O)c1cnc(C3CCCCC3)n12,CHEMBL3676170,0
+COc1cc2c(cc1OC)-c1c(-c3cccnc3)nc(C)n1CC2,CHEMBL2017086,0
+COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)N(C)C(C)(C)C)s3)ncn1CC2,CHEMBL2017057,0
+COc1cc2c(cc1OC)-c1c(-c3cncs3)nc(C)n1CC2,CHEMBL2017058,0
+COc1cc2c(cc1OC)-c1c(-c3cncs3)ncn1CC2,CHEMBL2017087,0
+COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,CHEMBL502,0
+COc1cc2c(cc1OC)[C@H](Cc1c[nH]c3c(Cl)cccc13)N(C=O)CC2,CHEMBL4848137,0
+COc1cc2c(cc1OC1CCCC1)CN(S(=O)(=O)c1ccc(NC(C)=O)cc1)CC2,CHEMBL4206423,0
+COc1cc2c(cc1OC1CCCC1)CN1C(=O)OCC1C2,CHEMBL4076662,0
+COc1cc2c(cc1OCCN1CCCCC1)C(=O)C(Cc1cccnc1)C2,CHEMBL5193506,0
+COc1cc2c3c(c1)C(c1ccccc1)=NCC(=O)N3CC2,CHEMBL109754,0
+COc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1ccncc1)C(=O)N3CC2,CHEMBL418848,0
+COc1cc2c3c(n1)C(c1ccccc1)=NC(NC(=O)c1cccnc1)C(=O)N3CC2,CHEMBL112996,0
+COc1cc2c3c(n1)C(c1ccccc1)=NCC(=O)N3CC2,CHEMBL113368,0
+COc1cc2c3c(n1)C(c1ccccc1)=N[C@@H](NC(=O)c1cccnc1)C(=O)N3CC2,CHEMBL2111730,0
+COc1cc2cc(CO)c(CO)c(-c3cc(NC(C)=O)c(OC)c(OC)c3)c2cc1OC,CHEMBL92043,0
+COc1cc2cc(CO)c(CO)c(-c3cc(OC)c(OC)c(S(C)(=O)=O)c3)c2cc1OC,CHEMBL91064,0
+COc1cc2cc(CO)c(CO)c(-c3ccc(-n4nc(-c5cccnc5)c5ccccc5c4=O)nc3)c2cc1OC,CHEMBL536785,0
+COc1cc2cc(CO)c(CO)c(-c3ccnc(-n4ccc(=O)c5ccccc54)c3)c2cc1OC,CHEMBL274528,0
+COc1cc2cc(CO)c(CO)c(-c3ccnc(-n4ccccc4=O)c3)c2cc1OC,CHEMBL12599,0
+COc1cc2cc(CO)c(CO)c(-c3ccnc(-n4ncc5ccccc5c4=O)c3)c2cc1OC,CHEMBL12412,0
+COc1cc2cc(CO)c(CO)c(C3=CCN(C)C(=O)C3)c2cc1OC,CHEMBL329574,0
+COc1cc2cc(CO)c(CO)c(Cc3cc(OC)c(OC)c(OC)c3)c2cc1OC,CHEMBL313143,0
+COc1cc2cc(CO)c(CO)cc2c(C2C=CCC(=O)N2C)c1OC,CHEMBL329876,0
+COc1cc2cc(CO)c(CO)cc2cc1OC,CHEMBL90974,0
+COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC,CHEMBL611,0
+COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC,CHEMBL707,0
+COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,CHEMBL2,0
+COc1ccc(-c2c(C(C)C)nn3ccccc23)nn1,CHEMBL1779442,0
+COc1ccc(-c2ccc(=O)[nH]n2)c2cc(C(C)C)nn12,CHEMBL1779444,0
+COc1ccc(-c2ccc(CNc3c(C)nc4c(N5CCOCC5)nccn34)cc2)cc1OC,CHEMBL4093877,0
+COc1ccc(-c2ccc(Cl)nn2)c2cc(C(C)C)nn12,CHEMBL1779443,0
+COc1ccc(-c2cnc(N3CC(O)c4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)nc2)cc1OC,CHEMBL164907,0
+COc1ccc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc(OC)c(OC)c3)nc2)cc1,CHEMBL433528,0
+COc1ccc(-c2csc(-n3[nH]c(C)c(C(c4ccccc4)C(C#N)C(N)=O)c3=O)n2)cc1,CHEMBL3144706,0
+COc1ccc(-c2nc(NC(=O)CSCC(=O)O)sc2C)cc1,CHEMBL381726,0
+COc1ccc(-c2nnc(O)n3c(Br)c(Br)nc23)cc1,CHEMBL426937,0
+COc1ccc(-c2oc3c4c(cc(O)c3c(=O)c2O)OC(C)(C)CC4)cc1,CHEMBL497654,0
+COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,CHEMBL415324,0
+COc1ccc(/C=C/C(=O)c2c(O)cc(OC)c(OC)c2OC)c(OC)c1,CHEMBL2030201,0
+COc1ccc(/C=C/C(=O)c2c(OCc3ccccc3)cc(OC)c(OC)c2OC)cc1OC,CHEMBL2030209,0
+COc1ccc(/C=C/C(=O)c2c3c(c(OC)c4c2OCO4)CN(C)CC3)c(OC)c1OC,CHEMBL2030413,0
+COc1ccc(/C=C/C(=O)c2c3c(c(OC)c4c2OCO4)CN(C)CC3)cc1,CHEMBL2030415,0
+COc1ccc(/C=C/C(=O)c2cc(Cl)ccc2OC)cc1OC,CHEMBL2030212,0
+COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)cc2CCNC(C)=O)c(OC)c1,CHEMBL2030213,0
+COc1ccc(/C=C/C(=O)c2cc(OC)ccc2OC)cc1,CHEMBL2030211,0
+COc1ccc(/C=N/OCC(O)CN2CC(C)OC(C)C2)cc1OC1CCCC1,CHEMBL569624,0
+COc1ccc(C(=O)/C=C/c2cc(Cl)ccc2Cl)c(OC)c1,CHEMBL2030207,0
+COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)cc2OC)c(OC)c1,CHEMBL2030202,0
+COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(O)c1,CHEMBL262597,0
+COc1ccc(C(=O)/C=C/c2ccccc2OC)c(OC)c1,CHEMBL2030206,0
+COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCC(=O)O)c1OC,CHEMBL3315082,0
+COc1ccc(C(=O)N2CCCC2=O)cc1,CHEMBL36994,0
+COc1ccc(C(=O)N2CCCc3ccccc32)cc1OC,CHEMBL330581,0
+COc1ccc(C(=O)NC2CCc3ccccc32)cc1OC,CHEMBL88524,0
+COc1ccc(C(=O)Nc2c(Br)cccc2Br)cc1OC1CCCC1,CHEMBL46044,0
+COc1ccc(C(=O)Nc2c(C)cccc2C)cc1OC1CCCC1,CHEMBL295669,0
+COc1ccc(C(=O)Nc2c(C)cccc2Cl)cc1OC1CCCC1,CHEMBL294949,0
+COc1ccc(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(C(F)(F)F)nc12,CHEMBL250546,0
+COc1ccc(C(=O)Nc2c(Cl)cccc2Cl)cc1OC1CCCC1,CHEMBL45834,0
+COc1ccc(C(=O)Nc2c(F)cccc2Cl)cc1OC1CCCC1,CHEMBL45128,0
+COc1ccc(C(=O)Nc2c(F)cccc2F)cc1OC1CCCC1,CHEMBL47113,0
+COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1OC1CCCC1,CHEMBL44673,0
+COc1ccc(C(=O)Nc2ccc(C)cc2)cc1OC1CCCC1,CHEMBL47954,0
+COc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1OC1CCCC1,CHEMBL45822,0
+COc1ccc(C(=O)Nc2ccc(F)cc2)cc1OC1CCCC1,CHEMBL296646,0
+COc1ccc(C(=O)Nc2cccc(C)c2)cc1OC1CCCC1,CHEMBL47841,0
+COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1OC1CCCC1,CHEMBL48080,0
+COc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1OC1CCCC1,CHEMBL44967,0
+COc1ccc(C(=O)Nc2ccccc2)cc1OC1CCCC1,CHEMBL46321,0
+COc1ccc(C(=O)Nc2ccccc2C(C)=O)cc1OC1CCCC1,CHEMBL45231,0
+COc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1OC1CCCC1,CHEMBL44109,0
+COc1ccc(C(=O)Nc2ccccc2C)cc1OC1CCCC1,CHEMBL431146,0
+COc1ccc(C(=O)Nc2ccccc2Cl)cc1OC1CCCC1,CHEMBL289190,0
+COc1ccc(C(=O)Nc2ccccc2F)cc1OC1CCCC1,CHEMBL47683,0
+COc1ccc(C(=O)Nc2ccccc2O)cc1OC1CCCC1,CHEMBL416466,0
+COc1ccc(C(=O)Nc2ccccc2SC)cc1OC1CCCC1,CHEMBL47957,0
+COc1ccc(C(=O)Nc2ccccc2[N+](=O)[O-])cc1OC1CCCC1,CHEMBL45687,0
+COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1,CHEMBL637,0
+COc1ccc(C2=NN(Cc3ccccc3)C(=O)CC2)c2cc(C(C)C)nn12,CHEMBL1779447,0
+COc1ccc(C2=NN(c3ccc(C(=O)O)cc3)C(c3ccc(OC)cc3)C2)cc1,CHEMBL4848393,0
+COc1ccc(C2=NNC(=O)CC2)c2cc(C(C)C)nn12,CHEMBL1779446,0
+COc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1OC,CHEMBL251785,0
+COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,CHEMBL712,0
+COc1ccc(C2C3CCc4ccccc4C3=NN2c2ccc(C(=O)O)cc2)cc1,CHEMBL4855592,0
+COc1ccc(C2CC(C3(C)CC3)=NN2c2ccc(C(=O)O)cc2)cc1,CHEMBL4864909,0
+COc1ccc(C2CC(C3CC3)=NN2c2ccc(C(=O)O)cc2)cc1,CHEMBL4861115,0
+COc1ccc(C2CC(C3CCCCC3)=NN2c2ccc(C(=O)O)cc2)cc1,CHEMBL4850772,0
+COc1ccc(C2CC(c3ccc(Br)cc3)=NN2c2ccc(C(=O)O)cc2)cc1,CHEMBL4851281,0
+COc1ccc(C2CC(c3ccc(C)cc3)=NN2c2ccc(C(=O)O)cc2)cc1,CHEMBL4848915,0
+COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(C(=O)O)cc2)cc1,CHEMBL4870879,0
+COc1ccc(C2CC(c3ccc4c(c3)OCO4)=NN2c2ccc(C(=O)O)cc2)cc1,CHEMBL4848183,0
+COc1ccc(C2CC(c3ccc[nH]3)=NN2c2ccc(C(=O)O)cc2)cc1,CHEMBL4855069,0
+COc1ccc(C2CC(c3cccc(Cl)c3)=NN2c2ccc(C(=O)O)cc2)cc1,CHEMBL4868280,0
+COc1ccc(C2CC(c3cccc(F)c3)=NN2c2ccc(C(=O)O)cc2)cc1,CHEMBL4874625,0
+COc1ccc(C2CC(c3cccc(O)c3)=NN2c2ccc(C(=O)O)cc2)cc1,CHEMBL4873350,0
+COc1ccc(C2CC(c3cccc4ccccc34)=NN2c2ccc(C(=O)O)cc2)cc1,CHEMBL4862630,0
+COc1ccc(C2CC(c3ccccc3Br)=NN2c2ccc(C(=O)O)cc2)cc1,CHEMBL4866567,0
+COc1ccc(C2CC(c3ccccc3Cl)=NN2c2ccc(C(=O)O)cc2)cc1,CHEMBL4859683,0
+COc1ccc(C2CC(c3ccccc3F)=NN2c2ccc(C(=O)O)cc2)cc1,CHEMBL4858973,0
+COc1ccc(C2CC(c3ccccc3[N+](=O)[O-])=NN2c2ccc(C(=O)O)cc2)cc1,CHEMBL4854437,0
+COc1ccc(C2CC(c3ccco3)=NN2c2ccc(C(=O)O)cc2)cc1,CHEMBL4855546,0
+COc1ccc(C2CC(c3cccs3)=NN2c2ccc(C(=O)O)cc2)cc1,CHEMBL4869782,0
+COc1ccc(C2CCC(=O)N2)cc1OC1CCCC1,CHEMBL342727,0
+COc1ccc(C2CCN(C(C)=O)C2)cc1OC1CCCC1,CHEMBL287687,0
+COc1ccc(C2CCN(C(N)=O)C2)cc1OC1CCCC1,CHEMBL36728,0
+COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,CHEMBL6966,0
+COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,CHEMBL296419,0
+COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,CHEMBL511,0
+COc1ccc(CN2CCNCC2)c(OC)c1OC,CHEMBL203266,0
+COc1ccc(CNC(=O)c2ccc(OC(F)F)c(OC3CCCC3)c2)cc1,CHEMBL3628685,0
+COc1ccc(CNc2c(CO)cnc3c(N4CC([18F])C4)cc(C#N)cc23)cc1Cl,CHEMBL5285424,0
+COc1ccc(CNc2nc(N(C)CCO)ncc2C(=O)NCc2ccccn2)cc1Cl,CHEMBL3354274,0
+COc1ccc(CNc2nc(N3CCC(O)CC3)ncc2C(=O)NCc2ccccn2)cc1Cl,CHEMBL3354276,0
+COc1ccc(CNc2nc(N3CCCC[C@H]3CO)ncc2C(=O)NCc2ccccn2)cc1Cl,CHEMBL4781808,0
+COc1ccc(CNc2nc(N3CCCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl,CHEMBL4798650,0
+COc1ccc(CNc2nc(N3CCO[C@H](CO)C3)ncc2C(=O)NCc2ccccn2)cc1Cl,CHEMBL4747008,0
+COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)NCCCO)cc1Cl,CHEMBL3354271,0
+COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C(=O)N(C)C)cc23)cc1Cl,CHEMBL553934,0
+COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1,CHEMBL423192,0
+COc1ccc(Cc2nc(O)c3c(C)nc([C@@H](CCCc4ccccc4)[C@@H](C)O)n3n2)cc1OC,CHEMBL370962,0
+COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,CHEMBL472,0
+COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(C#N)cc4)nc2-3)cc1OC1CCCC1,CHEMBL360285,0
+COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(C(=O)O)cc4)nc2-3)cc1OC1CCCC1,CHEMBL434332,0
+COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(C(N)=O)cc4)nc2-3)cc1OC1CCCC1,CHEMBL178801,0
+COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(C)cc4)nc2-3)cc1OC1CCCC1,CHEMBL360770,0
+COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(Cl)cc4)nc2-3)cc1OC1CCCC1,CHEMBL180015,0
+COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(F)c(F)c4)nc2-3)cc1OC1CCCC1,CHEMBL369134,0
+COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4cccc(F)c4)nc2-3)cc1OC1CCCC1,CHEMBL361201,0
+COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccccc4F)nc2-3)cc1OC1CCCC1,CHEMBL178460,0
+COc1ccc(Cn2cnc(N)c3nc(C(C)(C)O)nc2-3)cc1OC1CCCC1,CHEMBL1203921,0
+COc1ccc(Cn2cnc(N)c3nc([C@@H](C)COc4cccc(F)c4)nc2-3)cc1OC1CCCC1,CHEMBL361104,0
+COc1ccc(Cn2cnc(N)c3nc([C@@H](C)COc4ccccc4)nc2-3)cc1OC1CCCC1,CHEMBL179868,0
+COc1ccc(N/C(C)=C\C(=O)Nc2nccs2)cc1,CHEMBL5285980,0
+COc1ccc(NCc2ccc3c(c2)C(=O)C(=O)N3C(=O)c2ccccc2)cc1,CHEMBL4062800,0
+COc1ccc(OC)c(-c2nnc3ccc(-c4ccc(OC)c(O[C@@H]5CCOC5)c4)nn23)c1,CHEMBL549560,0
+COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(OC)c2)CS3)c1,CHEMBL252387,0
+COc1ccc(OC)c(/C=C/C(=O)c2c3c(c(OC)c4c2OCO4)CN(C)CC3)c1,CHEMBL2030217,0
+COc1ccc(OC)c(/C=C/C(=O)c2cc(OC)c(C)cc2OC)c1,CHEMBL2030200,0
+COc1ccc(OC)c(/C=C/C(=O)c2cc(OC)c(OC)cc2CCNC(C)=O)c1,CHEMBL2030214,0
+COc1ccc(OC)c(/C=C/C(=O)c2ccc(Cl)cc2)c1,CHEMBL1543654,0
+COc1ccc(OC)c(/C=C/C(=O)c2ccc(OC)c(OC)c2)c1,CHEMBL2030204,0
+COc1ccc(OC)c(/C=C/C(=O)c2ccc(OC)cc2OC)c1,CHEMBL2030203,0
+COc1ccc(OC)c(/C=C/C(=O)c2ccc(SC)cc2)c1,CHEMBL2030208,0
+COc1ccc(OC)c(C(=O)/C=C/c2cc(OC)c(C)cc2OC)c1,CHEMBL2030199,0
+COc1ccc(OC)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c1,CHEMBL2030210,0
+COc1ccc(OCC(C)(C)c2nc3c(N)ncn(Cc4ccc(OC)c(OC5CCCC5)c4)c-3n2)cc1,CHEMBL368696,0
+COc1ccc(S(=O)(=O)Nc2nc3c(=O)n(CC4CC4)c(=O)n(CC4CC4)c3[nH]2)cc1,CHEMBL146165,0
+COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1,CHEMBL23,0
+COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N([C@@H]4CCN(Cc5ccccc5)C4)CC(=O)N23)cc1OC,CHEMBL284745,0
+COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OC1CCCC1,CHEMBL511115,0
+COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1,CHEMBL1503,0
+COc1ccc2[nH]cc(CCNC(C)=O)c2c1,CHEMBL45,0
+COc1ccc2c(NC(C)Cc3cc(C)[nH]n3)ncnc2c1OC,CHEMBL4127641,0
+COc1ccc2c([C@H]3CCc4ccc(Cl)cc43)nccc2c1OC,CHEMBL3601563,0
+COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3,CHEMBL52440,0
+COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,CHEMBL6,0
+COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,CHEMBL189171,0
+COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C,CHEMBL364713,0
+COc1ccc2c3c([nH]c2c1)-c1nc2ccccc2c(=O)n1CC3,CHEMBL312149,0
+COc1ccc2c3c([nH]c2c1)[C@H]1N(CC3)C(=O)c2c(OC)cccc2N1C,CHEMBL4757184,0
+COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2,CHEMBL659,0
+COc1ccc2cc(CC(=O)O)ccc2c1,CHEMBL1105,0
+COc1ccc2cc(CCC(C)=O)ccc2c1,CHEMBL1070,0
+COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1,CHEMBL3286797,0
+COc1ccc2cc([C@H](C)C(=O)O)ccc2c1,CHEMBL154,0
+COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2,CHEMBL12089,0
+COc1ccc2nc(C)c3c(C)nc(-c4c(C)nn(C)c4C)n3c2n1,CHEMBL1915910,0
+COc1ccc2nc(C)c3c(C)nc(-c4cc(Cl)ccc4Cl)n3c2n1,CHEMBL1915891,0
+COc1ccc2nc(C)c3c(C)nc(-c4ccc(F)cc4Cl)n3c2n1,CHEMBL1915892,0
+COc1cccc(/C=C/C(=O)c2c3c(c(OC)c4c2OCO4)CN(C)CC3)c1,CHEMBL2030216,0
+COc1cccc(/C=C/C(=O)c2c3c(c(OC)c4c2OCO4)CN(C)CC3)c1OC,CHEMBL2030412,0
+COc1cccc(C2(O)CCCCC2CN(C)C)c1,CHEMBL1237044,0
+COc1cccc(OCC(C)(C)c2nc3c(N)ncn(Cc4ccc(OC)c(OC5CCCC5)c4)c-3n2)c1,CHEMBL433761,0
+COc1cccc(OC[C@H](C)c2nc3c(N)ncn(Cc4ccc(OC)c(OC5CCCC5)c4)c-3n2)c1,CHEMBL444808,0
+COc1cccc2c(C3=NN(Cc4ccccc4)C(=O)CC3)c(C(C)C)nn12,CHEMBL1779439,0
+COc1cccc2c(C3=NNC(=O)CC3)c(C(C)C)nn12,CHEMBL1779438,0
+COc1ccccc1-c1nc2cc[nH]cc-2n1,CHEMBL553515,0
+COc1ccccc1-c1nc2ccc[nH]c-2n1,CHEMBL543042,0
+COc1ccccc1/C=C/C(=O)c1cc(OC)c(OC)cc1CCNC(C)=O,CHEMBL2030215,0
+COc1ccccc1C(=O)N1CCC(Cc2ccccc2)CC1,CHEMBL1909049,0
+COc1ccccc1NC(=O)C1Cc2cc(OC3CCCC3)c(OC)cc2C(c2ccccc2)=N1,CHEMBL4464755,0
+COc1ccccc1OCC(C)(C)c1nc2c(N)ncn(Cc3ccc(OC)c(OC4CCCC4)c3)c-2n1,CHEMBL360527,0
+COc1ccccc1OCC(O)CO,CHEMBL980,0
+COc1ccccc1OCC(O)COC(N)=O,CHEMBL1201117,0
+COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,CHEMBL723,0
+COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,CHEMBL1502,0
+COc1nc(C)nc(Cl)c1NC1=NCCN1,CHEMBL19236,0
+COc1ncc(C)cc1CC[C@@](O)(CC(=O)O)C(=O)O,CHEMBL3771118,0
+COc1ncccc1-c1[nH]c(Cc2ccc(O)cc2)c2oc3ccccc3c(=O)c12,CHEMBL4073050,0
+COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,CHEMBL1539,0
+CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,CHEMBL56367,0
+CS(=O)(=O)OCCCCOS(C)(=O)=O,CHEMBL820,0
+CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1,CHEMBL122,0
+CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1,CHEMBL1236282,0
+CS(=O)(=O)n1c(N)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1,CHEMBL341866,0
+CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1,CHEMBL18797,0
+CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,CHEMBL479,0
+C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,CHEMBL119443,0
+C[C@@H](N)[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1,CHEMBL559147,0
+C[C@@H](NC(=O)c1cccnc1Oc1ccc(F)cc1)c1cccs1,CHEMBL204449,0
+C[C@@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,CHEMBL37019,0
+C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12,CHEMBL127,0
+C[C@@H]1CC(=O)NN=C1c1ccc(N2CCOCC2)c(F)c1,CHEMBL5280568,0
+C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4,CHEMBL269671,0
+C[C@@H]1CN(Cc2ccc(C(=O)NO)cc2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1,CHEMBL5205841,0
+C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1,CHEMBL2179105,0
+C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,CHEMBL850,0
+C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1,CHEMBL123292,0
+C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1,CHEMBL1630578,0
+C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,CHEMBL384467,0
+C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO,CHEMBL1766,0
+C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O,CHEMBL600325,0
+C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O,CHEMBL1200748,0
+C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1,CHEMBL48449,0
+C[C@H](C(=O)O)c1ccc2oc(-c3ccc(F)cc3)nc2c1,CHEMBL1614641,0
+C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1,CHEMBL75435,0
+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]3C[C@H](O)[C@]12C,CHEMBL205596,0
+C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL1560,0
+C[C@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,CHEMBL290644,0
+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]([C@](O)(Cn1cncn1)c1ccc(F)cc1F)S(C)(=O)=O,CHEMBL34139,0
+C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(c2ncccn2)C1,CHEMBL2180070,0
+C[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccccc2)C1,CHEMBL2180073,0
+C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,CHEMBL5315124,0
+C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12,CHEMBL650,0
+C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,CHEMBL1586,0
+C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,CHEMBL1201207,0
+C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CHEMBL1130,0
+C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21,CHEMBL1433,0
+C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,CHEMBL459,0
+C[C@](N)(Cc1ccc(O)cc1)C(=O)O,CHEMBL1200862,0
+C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,CHEMBL63560,0
+C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,CHEMBL404,0
+C[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,CHEMBL1200585,0
+C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,CHEMBL635,0
+C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,CHEMBL131,0
+C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,CHEMBL1451,0
+C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,CHEMBL1499,0
+C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,CHEMBL1395,0
+C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,CHEMBL389621,0
+C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,CHEMBL27769,0
+C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,CHEMBL87285,0
+C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O,CHEMBL1405,0
+C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,CHEMBL135,0
+C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O,CHEMBL193482,0
+C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,CHEMBL282575,0
+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@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,CHEMBL386630,0
+C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,CHEMBL2079587,0
+C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO,CHEMBL1567463,0
+C[N+](C)(C)C[C@H](O)CC(=O)[O-],CHEMBL1149,0
+C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,CHEMBL1354199,0
+Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O,CHEMBL1110,0
+Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O,CHEMBL1493,0
+Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2,CHEMBL141343,0
+Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,CHEMBL408,0
+Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1,CHEMBL583,0
+Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C,CHEMBL487894,0
+Cc1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1,CHEMBL205654,0
+Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C,CHEMBL584,0
+Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1,CHEMBL480,0
+Cc1cc(=O)[nH]nc1-c1c(C(C)C)nn2ccccc12,CHEMBL1779428,0
+Cc1cc(=O)n(-c2ccccc2)n1C,CHEMBL277474,0
+Cc1cc(C(=O)Nc2cccc(C(=O)O)c2)cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c1C,CHEMBL202809,0
+Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,CHEMBL446,0
+Cc1cc(C2CCCCC2)n(O)c(=O)c1,CHEMBL1413,0
+Cc1cc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncccn2)sc1C,CHEMBL4218652,0
+Cc1cc(Cl)nnc1-c1c(C(C)C)nn2ccccc12,CHEMBL1779441,0
+Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,CHEMBL443,0
+Cc1cc(O)cc(C)c1Cl,CHEMBL398440,0
+Cc1cc(O)cc2c(CN3CCCOCC3)c3c(C)n[nH]c3nc12,CHEMBL1940056,0
+Cc1cc(OC(C)C)cc2c(CN3CCCOCC3)c3c(C)n[nH]c3nc12,CHEMBL1940058,0
+Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1,CHEMBL2048623,0
+Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(Br)c3)CC(F)(F)C2)n2ncnc2n1,CHEMBL4074744,0
+Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1,CHEMBL357995,0
+Cc1cc2c(cc1N1C(=O)c3cccc4c(CCCO)ccc(c34)C1=O)n(C)c(=O)n2C,CHEMBL4086276,0
+Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,CHEMBL715,0
+Cc1cc2c3ccccc3cc(CCc3nc4ccccc4n3C)n2n1,CHEMBL3317692,0
+Cc1cc2c3cccnc3cc(CCc3nc(-c4ccccc4)cn3C)n2n1,CHEMBL3317682,0
+Cc1cc2c3cccnc3cc(CCc3nc4ccccc4n3C)n2n1,CHEMBL3317683,0
+Cc1cc2c3ccncc3cc(CCc3nc(-c4ccccc4)cn3C)n2n1,CHEMBL3317688,0
+Cc1cc2c3cnccc3cc(CCc3nc4ccccc4n3C)n2n1,CHEMBL3317690,0
+Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1,CHEMBL1475,0
+Cc1ccc(-c2[nH]c(Cc3ccc(O)cc3)c3oc4ccccc4c(=O)c23)cc1,CHEMBL4099915,0
+Cc1ccc(-c2c3c([nH]c(=O)c2C#N)CCCC3)cc1,CHEMBL5173800,0
+Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,CHEMBL118,0
+Cc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1,CHEMBL421268,0
+Cc1ccc(/N=C/N(C)/C=N/c2ccc(C)cc2C)c(C)c1,CHEMBL1365675,0
+Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1,CHEMBL1076211,0
+Cc1ccc(C(=O)c2[nH]c3ccccc3c2CCNc2ccc(-c3ccccn3)cn2)o1,CHEMBL4288102,0
+Cc1ccc(C(=O)c2[nH]c3ccccc3c2CCNc2ccc(-c3ccccn3)cn2)s1,CHEMBL4294911,0
+Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1,CHEMBL1020,0
+Cc1ccc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F,CHEMBL4849171,0
+Cc1ccc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)O)cc2)cc1F,CHEMBL4850114,0
+Cc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncccn2)o1,CHEMBL4205211,0
+Cc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncccn2)s1,CHEMBL4213467,0
+Cc1ccc(C2c3[nH]c4ccccc4c3CCN2c2ccc(-c3ccccn3)cn2)o1,CHEMBL4279285,0
+Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,CHEMBL509,0
+Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,CHEMBL597,0
+Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,CHEMBL941,0
+Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1,CHEMBL427216,0
+Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,CHEMBL817,0
+Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C)CC(=O)N23)o1,CHEMBL4288322,0
+Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C)CC(=O)N23)s1,CHEMBL4289396,0
+Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C,CHEMBL484928,0
+Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2n1,CHEMBL244946,0
+Cc1ccc2c(c1)C(=O)C(=O)N2C(=O)N(C)C,CHEMBL4100407,0
+Cc1ccc2c(c1)C(=O)C(=O)N2C(=O)c1ccccc1,CHEMBL4073582,0
+Cc1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1[N+](=O)[O-],CHEMBL4074655,0
+Cc1ccc2c(c1)CC(=O)N2C(=O)c1ccccc1,CHEMBL4094543,0
+Cc1ccc2c(c1)nc(CCN1C(=O)c3cccc4cccc(c34)C1=O)n2-c1ccncc1,CHEMBL4558162,0
+Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3,CHEMBL40583,0
+Cc1cccc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)c1,CHEMBL219182,0
+Cc1cccc(C(=O)O)c1/N=c1\sc(-c2ccc(Cl)cc2)nn1C,CHEMBL363673,0
+Cc1cccc(C)c1NC(=O)C(C)N,CHEMBL1762,0
+Cc1cccc(C)c1NC(=O)C1CCCCN1C,CHEMBL1087,0
+Cc1cccc(C)c1OCC(C)N,CHEMBL558,0
+Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1,CHEMBL83668,0
+Cc1cccc(NC(=O)CN2CCC(c3cccc[n+]3[O-])CC2)c1,CHEMBL219185,0
+Cc1cccc(NCc2n[nH]c(SCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)n2)c1,CHEMBL206645,0
+Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C,CHEMBL295416,0
+Cc1cccc(Nc2ccccc2C(=O)O)c1C,CHEMBL686,0
+Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,CHEMBL1148,0
+Cc1ccccc1-c1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccc3)nn12,CHEMBL371261,0
+Cc1ccccc1C(=O)N1CCC(Cc2ccccc2)CC1,CHEMBL1909050,0
+Cc1ccccc1C(OCCN(C)C)c1ccccc1,CHEMBL900,0
+Cc1ccccc1COc1nc2c(cc1-c1nc(N)cc(N)n1)c(C)nn2-c1ccccc1,CHEMBL4785559,0
+Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,CHEMBL878,0
+Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1,CHEMBL1201216,0
+Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,CHEMBL438,0
+Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,CHEMBL57,0
+Cc1ccncc1-c1nn(C)c2nc(OCc3ccccn3)cnc12,CHEMBL3122212,0
+Cc1ccsc1C1c2[nH]c3ccccc3c(=O)c2CN1c1ncccn1,CHEMBL4206388,0
+Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O,CHEMBL991,0
+Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O,CHEMBL129,0
+Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,CHEMBL1073,0
+Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,CHEMBL599,0
+Cc1cnc2c(-c3ccc(C(=O)N(c4ncccc4C)[C@@H]4CCCNC4)cc3F)cnn2c1,CHEMBL5088467,0
+Cc1cnc2c(-c3ccc(Oc4ncccc4-c4ccncc4)cc3)cn(C)c2c1,CHEMBL3315045,0
+Cc1cnccc1-c1nc(C)c2c(C)nc3c(Cl)cc(C(F)(F)F)cc3n12,CHEMBL1916132,0
+Cc1cnccc1-c1nc(C)c2c(C)nc3ccc(C(F)(F)F)cc3n12,CHEMBL1916108,0
+Cc1cnccc1-c1nc(C)c2c(C)nc3ccc(OC(F)(F)F)cc3n12,CHEMBL1916106,0
+Cc1csc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncccn2)c1,CHEMBL4206908,0
+Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC(F)C3)ncnn12,CHEMBL2381188,0
+Cc1nc(C2CCOCC2)n2c1sc1cc(OCc3ccc4ccccc4n3)ccc12,CHEMBL3094145,0
+Cc1nc2c(-c3ccccc3)nnc(O)n2c1C,CHEMBL368198,0
+Cc1nc2c(=O)n(Cc3ccccc3)nc(-c3cccnc3)c2c2cc(-c3ccccc3)nn12,CHEMBL1278010,0
+Cc1nc2c(=O)n(Cc3ccccc3)nc(-c3ccncc3)c2c2cc(-c3ccccc3)nn12,CHEMBL1277845,0
+Cc1nc2c(=O)n(Cc3ccccc3)nc(C3CCCC3)c2c2cc(-c3ccccc3)nn12,CHEMBL379204,0
+Cc1nc2c(=O)n(Cc3ccccc3)nc(CN3CCN(C)CC3)c2c2cc(-c3ccccc3)nn12,CHEMBL386740,0
+Cc1nc2c(N3CCOCC3)ncnc2n1Cc1ccc(-c2ccccc2Cl)cc1,CHEMBL4074788,0
+Cc1nc2c(N3CCOCC3)ncnc2n1Cc1ccc(-c2cncnc2)cc1,CHEMBL4104051,0
+Cc1nc2c([C@H](C)c3ccc(C(C)(C)C)cc3)nn(CCF)c2c(=O)[nH]1,CHEMBL4871796,0
+Cc1nc2c([C@H](C)c3ccc(C(F)(F)F)c(F)c3)nn(CCO)c2c(=O)[nH]1,CHEMBL4873599,0
+Cc1nc2ccc(CN3CCOCC3)cc2n2c(-c3ccccc3Cl)nnc12,CHEMBL2313234,0
+Cc1nc2ccncc2n2c(-c3ccccc3Cl)nnc12,CHEMBL3092559,0
+Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,CHEMBL85,0
+Cc1ncc(C)n2nc(-c3ccc4nc(-c5ccccc5)[nH]c4c3)nc12,CHEMBL4175197,0
+Cc1ncc(C)n2nc(-c3ccn4cc(-c5ccccc5)nc4n3)nc12,CHEMBL4173369,0
+Cc1ncc([N+](=O)[O-])n1CC(C)O,CHEMBL498847,0
+Cc1ncc([N+](=O)[O-])n1CCO,CHEMBL137,0
+Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,CHEMBL46,0
+Cc1nn(-c2ccccc2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12,CHEMBL364911,0
+Cc1nn(C(C)C)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12,CHEMBL377232,0
+Cc1nn(CC(=O)O)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12,CHEMBL379568,0
+Cc1nn(CCC2CCNCC2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12,CHEMBL386514,0
+Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12,CHEMBL373356,0
+Cc1nn(Cc2ccccc2)c(=O)c2nc(-c3ccncc3)n3nc(-c4ccccc4)cc3c12,CHEMBL381451,0
+Cc1nn(Cc2ccccc2)c(=O)c2nc(C)n3nc(-c4ccc(F)cc4)cc3c12,CHEMBL438618,0
+Cc1nn(Cc2ccccc2)c(=O)c2nc(C)n3nc(-c4ccc(S(C)(=O)=O)cc4)cc3c12,CHEMBL209629,0
+Cc1nn(Cc2ccccc2)c(=O)c2nc(C)n3nc(-c4ccc([N+](=O)[O-])cc4)cc3c12,CHEMBL372729,0
+Cc1nn(Cc2ccccc2)c(=O)c2nc(C)n3nc(-c4ccc5c(c4)OCO5)cc3c12,CHEMBL364091,0
+Cc1nn(Cc2ccccc2)c(=O)c2nc(C)n3nc(C(C)(C)C)cc3c12,CHEMBL194985,0
+Cc1nn(Cc2ccccc2)c(=O)c2nc(CC3CCCC3)n3nc(-c4ccccc4)cc3c12,CHEMBL365995,0
+Cc1nn(Cc2ccccc2)c(=O)c2nc(CC3CCCCC3)n3nc(-c4ccccc4)cc3c12,CHEMBL193402,0
+Cc1nn(Cc2ccccc2)c(=O)c2nc(Cc3ccccc3)n3nc(-c4ccccc4)cc3c12,CHEMBL193597,0
+Cc1nnc(-c2[nH]c(Cc3ccc(O)cc3)c3oc4ccccc4c(=O)c23)o1,CHEMBL4091487,0
+Cc1nnc(NCc2ccc3c(c2)OCO3)c2nc(C)n3nc(-c4ccccc4)cc3c12,CHEMBL215268,0
+Cc1nnc(NCc2ccccc2)c2nc(C)n3nc(-c4ccccc4)cc3c12,CHEMBL215503,0
+Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,CHEMBL661,0
+Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,CHEMBL453,0
+Cc1oc(C(=O)N2CCCC2C(=O)O)cc1COc1ccc2oc3ccccc3c2c1,CHEMBL206302,0
+Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,CHEMBL891,0
+Cc1onc(O)c1CC(N)C(=O)O,CHEMBL13378,0
+Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,CHEMBL960,0
+ClC(Cl)(Cl)Cl,CHEMBL44814,0
+ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@@H]([C@H]5O[C@@H]45)[C@@H]3[C@@]1(Cl)C2(Cl)Cl,CHEMBL1873703,0
+Clc1cc(Cl)c(OCC#CI)cc1Cl,CHEMBL1289,0
+Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,CHEMBL1670,0
+Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,CHEMBL808,0
+Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,CHEMBL1113,0
+Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,CHEMBL1172,0
+Clc1cccc(Cl)c1NC1=NCCN1,CHEMBL134,0
+Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,CHEMBL104,0
+Clc1ccccc1CN1CCc2sccc2C1,CHEMBL833,0
+Cn1c(=O)c2[nH]cnc2n(C)c1=O,CHEMBL190,0
+Cn1c(=O)c2c(nc(NC3CCCC3)n2Cc2ccccc2)n(C)c1=O,CHEMBL107843,0
+Cn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccccc2)n(C)c1=O,CHEMBL320247,0
+Cn1c(=O)c2c(nc(NCC3(O)CCCCC3)n2Cc2ccccc2)n(C)c1=O,CHEMBL107153,0
+Cn1c(=O)c2c(nc(N[C@@H](CO)Cc3ccccc3)n2Cc2ccccc2)n(C)c1=O,CHEMBL431256,0
+Cn1c(=O)c2c(nc(N[C@@H](CO)c3ccccc3)n2Cc2ccccc2)n(C)c1=O,CHEMBL421221,0
+Cn1c(=O)c2c(nc(N[C@@H]3CCC[C@H]3O)n2Cc2ccccc2)n(C)c1=O,CHEMBL320933,0
+Cn1c(=O)c2c(nc(N[C@H](CO)Cc3ccccc3)n2Cc2ccccc2)n(C)c1=O,CHEMBL421603,0
+Cn1c(=O)c2c(nc(N[C@H](CO)c3ccccc3)n2Cc2ccccc2)n(C)c1=O,CHEMBL107028,0
+Cn1c(=O)c2c(ncn2C)n(C)c1=O,CHEMBL113,0
+Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,CHEMBL1752,0
+Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,CHEMBL1527608,0
+Cn1c(N)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1,CHEMBL144940,0
+Cn1c(NS(=O)(=O)c2ccccc2)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1,CHEMBL344720,0
+Cn1c([S+](C)[O-])nc(-c2ccc(F)cc2)c1-c1ccnc(N)c1,CHEMBL4075428,0
+Cn1c2ccccc2c2cc(CCOc3ncccc3-c3ccncc3)cnc21,CHEMBL3262297,0
+Cn1c2ccccc2c2cc(CCOc3ncccc3-c3cncnc3)cnc21,CHEMBL3262298,0
+Cn1c2ccccc2c2cc(CCOc3nccnc3-c3ccc(F)cc3)cnc21,CHEMBL3262291,0
+Cn1c2ccccc2c2cc(CCOc3nccnc3-c3ccncc3)cnc21,CHEMBL3262293,0
+Cn1cc(-c2ccc(Oc3ncccc3-c3ccncc3)cc2)c2ncccc21,CHEMBL3315044,0
+Cn1cc(-c2ccc(Oc3nccnc3-c3ccncc3)cc2)c2ncc(Cl)cc21,CHEMBL3315043,0
+Cn1cc(-c2ccc(Oc3nccnc3-c3ccncc3)cc2)c2ncccc21,CHEMBL3315042,0
+Cn1cc(-c2ccc(Oc3nccnc3-c3cncnc3)cc2)c2nc3ccccc3cc21,CHEMBL3315040,0
+Cn1cc(-c2cccc(Oc3nccc(-c4cn[nH]c4)n3)c2)c2nc3ccccc3cc21,CHEMBL3315031,0
+Cn1cc(-c2cccc(Oc3nccc(-c4cncnc4)n3)c2)c2nc3ccccc3cc21,CHEMBL3315034,0
+Cn1cc(-c2cccc(Oc3nccc(N4CCOCC4)n3)c2)c2nc3ccccc3cc21,CHEMBL3315035,0
+Cn1cc(-c2ccccc2)nc1CCc1cc2ncccc2c2cc(C(F)(F)F)nn12,CHEMBL3317686,0
+Cn1ccc2nc(COc3ccc(-c4ccc(=O)[nH]c4-c4ccc(Cl)cc4)cc3)ccc21,CHEMBL3634858,0
+Cn1ccc2nc(COc3ccc(-c4ccc(=O)[nH]c4-c4ccc(F)cc4)cc3)ccc21,CHEMBL3634857,0
+Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12,CHEMBL1542,0
+Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1c(O)cccc1C(=O)O,CHEMBL184837,0
+Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1ccc(C(=O)O)cc1,CHEMBL183156,0
+Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1ccc(F)c(C(=O)O)c1,CHEMBL182574,0
+Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1ccc(F)cc1,CHEMBL362719,0
+Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1ccc(O)cc1,CHEMBL361512,0
+Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(C#N)c1,CHEMBL363709,0
+Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(C(N)=O)c1,CHEMBL184960,0
+Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(CC(=O)O)c1,CHEMBL360874,0
+Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(F)c1,CHEMBL365206,0
+Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1ccccc1O,CHEMBL185531,0
+Cn1nc(-c2ccccc2)c2nc(Br)c(Br)n2c1=O,CHEMBL367221,0
+FC(F)n1c2ccccc2c2cc(CCOc3ncccc3-c3cncnc3)cnc21,CHEMBL3262303,0
+Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1,CHEMBL30008,0
+Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1,CHEMBL490,0
+N#CC(C#N)=Cc1ccc(O)c(O)c1,CHEMBL76904,0
+N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1,CHEMBL1800285,0
+N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1,CHEMBL205301,0
+N#CCOc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2,CHEMBL184279,0
+N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,CHEMBL1444,0
+N#Cc1cccc(CC2CCCNC2=O)c1,CHEMBL442047,0
+N#Cc1cccc(CN2CCCCC2=O)c1,CHEMBL222343,0
+N=C(N)N/N=C/c1c(Cl)cccc1Cl,CHEMBL420,0
+N=C(N)NC(=O)Cc1c(Cl)cccc1Cl,CHEMBL862,0
+N=C(N)NC(=O)c1nc(Cl)c(N)nc1N,CHEMBL945,0
+N=C(N)NCCCCNC(=N)N,CHEMBL1256017,0
+N=C(N)NCCN1CCCCCCC1,CHEMBL765,0
+N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1,CHEMBL55,0
+N=C(Nc1ccccc1)Nc1ccccc1,CHEMBL77675,0
+NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CHEMBL1909072,0
+NC(=O)N1C(=O)/C(=C(\O)c2cccs2)c2cc(Cl)ccc21,CHEMBL1908355,0
+NC(=O)N1c2ccccc2CC(=O)c2ccccc21,CHEMBL1068,0
+NC(=O)N1c2ccccc2CCc2ccccc21,CHEMBL41543,0
+NC(=O)NC(=O)Cc1ccccc1,CHEMBL918,0
+NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1,CHEMBL902,0
+NC12CC3CC(CC(C3)C1)C2,CHEMBL660,0
+NC1=NC(=O)C(c2ccccc2)O1,CHEMBL1177,0
+NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1,CHEMBL273348,0
+NCC(CC(=O)O)c1ccc(Cl)cc1,CHEMBL701,0
+NCC1(CC(=O)O)CCCCC1,CHEMBL940,0
+NCCCC(O)(P(=O)(O)O)P(=O)(O)O,CHEMBL870,0
+NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL1237,0
+NCCCNCCSP(=O)(O)O,CHEMBL1006,0
+NCCOCCOc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2,CHEMBL184701,0
+NCCOc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2,CHEMBL185275,0
+NC[C@H]1CC[C@H](C(=O)O)CC1,CHEMBL877,0
+NC[C@H]1CC[C@H](C(=O)Oc2ccc(CCC(=O)O)cc2)CC1,CHEMBL502896,0
+NCc1cccc(CC2CCCNC2=O)c1,CHEMBL223197,0
+NNc1nncc2ccccc12,CHEMBL276832,0
+NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,CHEMBL35,0
+NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl,CHEMBL1055,0
+NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O,CHEMBL1054,0
+NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,CHEMBL435,0
+NS(=O)(=O)c1ccc(-c2ccc(/C=C3/C(=O)NN(c4cccc(C(F)(F)F)c4)C3=O)o2)cc1,CHEMBL206543,0
+N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,CHEMBL1544,0
+N[C@@H](Cc1ccc(F)cc1)C(=O)O,CHEMBL1235242,0
+N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O,CHEMBL852,0
+N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,CHEMBL1009,0
+N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O,CHEMBL245416,0
+N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12,CHEMBL428,0
+N[C@H](CSC(=S)NCc1ccccc1)C(=O)O,CHEMBL1909076,0
+Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1,CHEMBL153479,0
+Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1,CHEMBL1077,0
+Nc1c2c(nc3ccccc13)CCCC2,CHEMBL95,0
+Nc1cc(-c2ccncc2)c[nH]c1=O,CHEMBL12856,0
+Nc1cc(N2CCCCC2)nc(N)[n+]1[O-],CHEMBL802,0
+Nc1ccc(-c2ccoc2)cc1,CHEMBL374967,0
+Nc1ccc(C(=O)O)c(O)c1,CHEMBL1169,0
+Nc1ccc(Cc2ccc(N)cc2)cc1,CHEMBL85728,0
+Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,CHEMBL1243,0
+Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1,CHEMBL1109,0
+Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,CHEMBL439,0
+Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,CHEMBL437,0
+Nc1ccc(S(N)(=O)=O)cc1,CHEMBL21,0
+Nc1ccc(Sc2ccc(Cl)cc2[N+](=O)[O-])cc1,CHEMBL3359624,0
+Nc1ccc2c3c(cccc13)C(=O)NC2=O,CHEMBL338790,0
+Nc1cccc(-c2nnc(O)n3c(Br)c(Br)nc23)c1,CHEMBL354843,0
+Nc1ccccc1-c1nc2ccc[nH]c-2n1,CHEMBL553516,0
+Nc1ccccc1-c1nnc(O)n2c(Br)c(Br)nc12,CHEMBL170449,0
+Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1,CHEMBL141,0
+Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,CHEMBL888,0
+Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,CHEMBL803,0
+Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O,CHEMBL1679,0
+Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,CHEMBL1619,0
+Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,CHEMBL1568,0
+Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,CHEMBL585,0
+Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1,CHEMBL1712923,0
+Nc1nc(N)nc(NC2CC2)n1,CHEMBL1231107,0
+Nc1nc(O)c2ncn(CCC(CO)CO)c2n1,CHEMBL1540,0
+Nc1nc2[nH]cnc2c(=S)[nH]1,CHEMBL727,0
+Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1S(=O)(=O)c1ccc(C(F)(F)F)cc1,CHEMBL358721,0
+Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1S(=O)(=O)c1cccc(C(F)(F)F)c1,CHEMBL356138,0
+Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1,CHEMBL182,0
+Nc1nc2c(ncn2COCCO)c(=O)[nH]1,CHEMBL184,0
+Nc1nc2ccc(OC(F)(F)F)cc2s1,CHEMBL744,0
+Nc1ncc2cc(-c3nccnc3OC3CN(c4ccc5ccccc5n4)C3)ccc2n1,CHEMBL3356680,0
+Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,CHEMBL741,0
+O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1,CHEMBL319244,0
+O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,CHEMBL976,0
+O=C(CCCCCCC(=O)Nc1ccccc1)NO,CHEMBL98,0
+O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,CHEMBL1108,0
+O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,CHEMBL54,0
+O=C(CCc1ccccc1)O[C@@H]1c2oc(CCc3ccccc3)cc(=O)c2[C@H](O)[C@@H](O)[C@H]1O,CHEMBL5175729,0
+O=C(CSc1nnc(-c2ccccc2O)o1)NNC(=O)Cc1ccccc1,CHEMBL203319,0
+O=C(N/N=C/c1cccs1)c1ccc2c(c1)OCO2,CHEMBL233194,0
+O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,CHEMBL86304,0
+O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)[C@H](C1CC1)N2S(=O)(=O)c1ccc(F)cc1,CHEMBL4537788,0
+O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,CHEMBL130,0
+O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O,CHEMBL24944,0
+O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O,CHEMBL291338,0
+O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2c(F)cccc2Cl)c2ccc(=O)[nH]c2c1=O,CHEMBL1911559,0
+O=C(Nc1ccccc1Cl)c1ccc(OC(F)F)c(OC2CCCC2)c1,CHEMBL3883753,0
+O=C(Nc1ccccc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,CHEMBL3884788,0
+O=C(Nc1cccnc1)c1ccc(OC(F)F)c(OC2CCCC2)c1,CHEMBL3885161,0
+O=C(O)C(Cl)(Cl)Cl,CHEMBL14053,0
+O=C(O)CC(O)(CC(=O)O)C(=O)O,CHEMBL1261,0
+O=C(O)CCC(=O)NCc1ccc2c(c1)CC(=O)N2C(=O)c1ccccc1,CHEMBL4067881,0
+O=C(O)CCC(=O)Nc1ccc(-c2ccoc2)cc1,CHEMBL222846,0
+O=C(O)CCCC[C@@H]1CCSS1,CHEMBL134342,0
+O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,CHEMBL515,0
+O=C(O)CCCc1cccs1,CHEMBL1230333,0
+O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1,CHEMBL1201346,0
+O=C(O)CCNC(=O)c1ccccc1,CHEMBL1231530,0
+O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,CHEMBL1071,0
+O=C(O)CNCCOc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2,CHEMBL363658,0
+O=C(O)CNCP(=O)(O)O,CHEMBL95764,0
+O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,CHEMBL93645,0
+O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl,CHEMBL267744,0
+O=C(O)COc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2,CHEMBL183280,0
+O=C(O)Cc1ccc(-c2ccccc2)cc1,CHEMBL413965,0
+O=C(O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1,CHEMBL4541964,0
+O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,CHEMBL139,0
+O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,CHEMBL898,0
+O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,CHEMBL421,0
+O=C(O)c1ccc(-c2cc3cccnc3c(-c3ccc4nonc4c3)n2)cc1,CHEMBL77826,0
+O=C(O)c1ccccc1C1CCCNC1,CHEMBL373508,0
+O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,CHEMBL63323,0
+O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O,CHEMBL37858,0
+O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,CHEMBL8,0
+O=C(Oc1ccccc1C(=O)O)c1ccccc1O,CHEMBL154111,0
+O=C(c1[nH]c(Cc2ccc(O)cc2)c2oc3ccccc3c(=O)c12)N1CCN(C2CC2)CC1,CHEMBL4088934,0
+O=C(c1[nH]c(Cc2ccc(O)cc2)c2oc3ccccc3c(=O)c12)N1CCOCC1,CHEMBL4096629,0
+O=C(c1ccc(Oc2nccnc2N2CCOCC2)cc1)c1nc2ccccc2[nH]1,CHEMBL3086091,0
+O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O,CHEMBL469,0
+O=C(c1ccccc1C(F)(F)F)N1CCC(Cc2ccccc2)CC1,CHEMBL1909051,0
+O=C(c1ccccc1Cl)N1CCC(Cc2ccccc2)CC1,CHEMBL1909048,0
+O=C(c1ccccc1F)N1CCC(Cc2ccccc2)CC1,CHEMBL437002,0
+O=C(c1nc2cccnc2n1-c1ccc(Cl)c(Cl)c1)N1CC(F)(F)C1,CHEMBL4783529,0
+O=C1C(=O)N(C(=O)c2ccccc2)c2ccc(CN3CCCCC3)cc21,CHEMBL4085450,0
+O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(Br)cc21,CHEMBL4100935,0
+O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,CHEMBL832,0
+O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,CHEMBL49,0
+O=C1CC2CCc3nn4ccccc4c3C2=NN1,CHEMBL1779429,0
+O=C1CC2CCc3nn4ccccc4c3C2=NN1Cc1ccccc1,CHEMBL1779430,0
+O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,CHEMBL468,0
+O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1,CHEMBL558551,0
+O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,CHEMBL19019,0
+O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1,CHEMBL426123,0
+O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,CHEMBL799,0
+O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1,CHEMBL572,0
+O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1,CHEMBL13209,0
+O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1,CHEMBL452,0
+O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,CHEMBL9352,0
+O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,CHEMBL227934,0
+O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,CHEMBL16,0
+O=C1NC2(CCCCC2)Nc2ccccc21,CHEMBL5281261,0
+O=C1Nc2c(Cl)cc(-c3cccc(C(=O)O)c3)cc2C2(CCCCC2)N1,CHEMBL427505,0
+O=C1Nc2c(Cl)cc(-c3ccccc3)cc2C2(CCCCC2)N1,CHEMBL182703,0
+O=C1Nc2c(Cl)cc(-c3ccccn3)cc2C2(CCCCC2)N1,CHEMBL361469,0
+O=C1Nc2c(Cl)cc(-c3cccnc3)cc2C2(CCCCC2)N1,CHEMBL184945,0
+O=C1Nc2c(Cl)ccc(OCCCS(=O)(=O)O)c2C2(CCCCC2)N1,CHEMBL360627,0
+O=C1Nc2c(Cl)ccc(OCCN3CCOCC3)c2C2(CCCCC2)N1,CHEMBL185523,0
+O=C1Nc2c(Cl)ccc(OCCO)c2C2(CCCCC2)N1,CHEMBL183965,0
+O=C1Nc2c(Cl)ccc(OCc3ccc(C(=O)O)o3)c2C2(CCCCC2)N1,CHEMBL365447,0
+O=C1Nc2c(Cl)ccc(OCc3nn[nH]n3)c2C2(CCCCC2)N1,CHEMBL184861,0
+O=C1Nc2c(Cl)ccc(OCc3noc(O)n3)c2C2(CCCCC2)N1,CHEMBL182536,0
+O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O,CHEMBL580,0
+O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,CHEMBL1057,0
+O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1,CHEMBL1103,0
+O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,CHEMBL196,0
+O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3Br)N2C(=O)CN1Cc1ccccc1,CHEMBL1094262,0
+O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3Br)N2C(=O)CN1Cc1ccccc1,CHEMBL1095921,0
+O=C1c2[nH]c(Cc3ccccc3)nc2N2C[C@@H](Cc3ccccc3)N=C2N1CC(F)(F)F,CHEMBL193942,0
+O=C1c2ccccc2C(=O)C1c1ccccc1,CHEMBL711,0
+O=C1c2nc(Cc3ccccc3)[nH]c2N2C[C@@H](Cc3ccccc3)N=C2N1C1CC1,CHEMBL371490,0
+O=C1c2nc(Cc3ccccc3)n(Cc3ccccc3)c2N2C[C@@H](Cc3ccccc3)N=C2N1C1CC1,CHEMBL197520,0
+O=C1c2nc(Cc3ccccc3)n(Cc3ccccc3)c2N2C[C@@H](Cc3ccccc3)N=C2N1CC(F)(F)F,CHEMBL370245,0
+O=NN(CCCl)C(=O)NC1CCCCC1,CHEMBL514,0
+O=NN(CCCl)C(=O)NCCCl,CHEMBL513,0
+O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O,CHEMBL923,0
+O=P1(N(CCCl)CCCl)NCCCO1,CHEMBL88,0
+O=P1(NCCCl)OCCCN1CCCl,CHEMBL1024,0
+O=[N+]([O-])c1ccc(Sc2ccncc2)c(Cl)c1,CHEMBL3359633,0
+O=[N+]([O-])c1ccccc1-c1nc2ccc[nH]c-2n1,CHEMBL28366,0
+O=c1[nH]c(=O)n(C2CCCO2)cc1F,CHEMBL20883,0
+O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,CHEMBL917,0
+O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I,CHEMBL788,0
+O=c1[nH]c2cc(Cl)ccc2o1,CHEMBL1371,0
+O=c1[nH]c2ccccc2c2ccccc12,CHEMBL45245,0
+O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,CHEMBL219916,0
+O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1,CHEMBL1460,0
+O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,CHEMBL44,0
+O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,CHEMBL50,0
+O=c1c(OCCN2CCn3c2nc2ccccc23)cn(CC2CC2)nc1-c1ccnn1-c1ccccc1,CHEMBL3814662,0
+O=c1c2[nH]c(N(S(=O)(=O)c3ccccc3)S(=O)(=O)c3ccccc3)nc2n(CC2CC2)c(=O)n1CC1CC1,CHEMBL358296,0
+O=c1c2c([nH]c3ccccc13)C(c1cc(CO)co1)N(c1ncccn1)C2,CHEMBL4214809,0
+O=c1c2c([nH]c3ccccc13)C(c1cc(CO)cs1)N(c1ncccn1)C2,CHEMBL4202620,0
+O=c1c2c([nH]c3ccccc13)C(c1ccc(Br)s1)N(c1ncccn1)C2,CHEMBL4209833,0
+O=c1c2c([nH]c3ccccc13)C(c1ccc(CCO)s1)N(c1ncccn1)C2,CHEMBL4211340,0
+O=c1c2c([nH]c3ccccc13)C(c1ccc(CO)s1)N(c1ncccn1)C2,CHEMBL4214292,0
+O=c1c2c([nH]c3ccccc13)C(c1ccc(Cc3ccccc3)o1)N(c1ncccn1)C2,CHEMBL4209068,0
+O=c1c2c([nH]c3ccccc13)C(c1ccco1)N(c1ncc(-c3ccccc3)cn1)C2,CHEMBL4214739,0
+O=c1c2c([nH]c3ccccc13)C(c1ccco1)N(c1ncccn1)C2,CHEMBL4216918,0
+O=c1c2c([nH]c3ccccc13)C(c1cccs1)N(c1ncccn1)C2,CHEMBL4213995,0
+O=c1c2c([nH]c3ccccc13)C(c1occc1CO)N(c1ncccn1)C2,CHEMBL4205321,0
+O=c1c2c([nH]c3ccccc13)C(c1sccc1CO)N(c1ncccn1)C2,CHEMBL4209887,0
+O=c1c2ccccc2oc2c(Cc3ccc(O)cc3)[nH]c(-c3cc(Cl)ccn3)c12,CHEMBL4103327,0
+O=c1c2ccccc2oc2c(Cc3ccc(O)cc3)[nH]c(-c3cccnc3Cl)c12,CHEMBL4095575,0
+O=c1c2ccccc2oc2c(Cc3ccc(O)cc3)[nH]c(-c3cccnc3O)c12,CHEMBL4063667,0
+O=c1c2ccccc2oc2c(Cc3ccc(O)cc3)[nH]c(-c3ccncc3)c12,CHEMBL4086923,0
+O=c1c2ccccc2oc2c(Cc3ccc(O)cc3)[nH]c(-c3ccncc3Cl)c12,CHEMBL4068199,0
+O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12,CHEMBL26260,0
+O=c1cc2c(nn1Cc1ccccc1)-c1c(nn3ccccc13)CC2,CHEMBL1779434,0
+O=c1ccc(-c2ccc(OCc3ccc4[nH]ccc4n3)cc2)c(-c2ccc(Cl)cc2)[nH]1,CHEMBL3634855,0
+O=c1ccc(-c2ccc(OCc3ccc4[nH]ccc4n3)cc2)c(-c2ccccc2)[nH]1,CHEMBL3634853,0
+O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccc(F)cc2)[nH]1,CHEMBL3634745,0
+O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccccc2)[nH]1,CHEMBL3634744,0
+O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccncc2)[nH]1,CHEMBL3634847,0
+O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,CHEMBL621,0
+O=c1nc2sc3ccccc3n2c(=O)n1-c1ccccc1,CHEMBL3974407,0
+O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl,CHEMBL119385,0
+O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O,CHEMBL1466,0
+OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1,CHEMBL936,0
+OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,CHEMBL1490,0
+OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,CHEMBL106,0
+OCC1CCN(c2cnccc2OC2CN(c3ccc4ccccc4n3)C2)CC1,CHEMBL3356651,0
+OCC1CCN(c2nc3ccccc3nc2OC2CN(c3ccc4ccccc4n3)C2)CC1,CHEMBL3356652,0
+OCC1CCN(c2nccnc2OC2CCN(c3ccc4ccccc4n3)CC2)CC1,CHEMBL3356649,0
+OCC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1,CHEMBL2180767,0
+OCCCCCNc1nc(-c2ccccc2)nc2ccccc12,CHEMBL331514,0
+OCCCOc1ccccc1-c1nc2ccc[nH]c-2n1,CHEMBL281663,0
+OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CHEMBL726,0
+OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CHEMBL567,0
+OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,CHEMBL716,0
+OCCOc1ccccc1-c1nc2ccc[nH]c-2n1,CHEMBL31964,0
+OCc1ccc(-c2nn(Cc3ccccc3)c3cc(F)ccc23)o1,CHEMBL123034,0
+OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1,CHEMBL333985,0
+OCc1ccccc1C1CCCNC1,CHEMBL373437,0
+Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,CHEMBL290106,0
+Oc1c(I)cc(I)c2cccnc12,CHEMBL86754,0
+Oc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1,CHEMBL512578,0
+Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,CHEMBL165,0
+Oc1ccc(OCc2ccccc2)cc1,CHEMBL1388,0
+Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314,CHEMBL895,0
+Oc1ccccc1-c1nc2ccc[nH]c-2n1,CHEMBL28597,0
+Oc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F,CHEMBL3809730,0
+Oc1nc2n(c3nc(Cc4ccccc4)nc1-3)C[C@@H](Cc1ccccc1)N2,CHEMBL380577,0
+Oc1nnc(-c2ccccc2)c2nc(Br)cn12,CHEMBL369431,0
+Oc1nnc(-c2ccccc2)c2nc(Cl)c(Cl)n12,CHEMBL368322,0
+Oc1nnc(-c2ccccc2)c2ncc(Br)n12,CHEMBL369172,0
+Oc1nnc(-c2ccccc2)c2nccn12,CHEMBL173275,0
+Oc1nnc(-c2ccncc2)c2nc(Br)c(Br)n12,CHEMBL369830,0
+S=C=Nc1cccc2ccccc12,CHEMBL1381098,0
+Sc1ncnc2nc[nH]c12,CHEMBL1425,0
+Sc1nnc(-c2ccccc2)c2nc(Br)c(Br)n12,CHEMBL366999,0
+[N-]=[N+]=CC(=O)OC[C@H](N)C(=O)O,CHEMBL1095699,0
+[O-][n+]1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1,CHEMBL599326,0
+c1c[nH]c2nc(-c3ccccc3OC3CCCC3)nc-2c1,CHEMBL286042,0
+c1ccc(-c2nc(Nc3cccnc3)c3ccccc3n2)cc1,CHEMBL553583,0
+c1ccc(COc2nc(-c3ccccc3)nc3ccccc23)cc1,CHEMBL119449,0
+c1ccc(Cn2ccnc2)cc1,CHEMBL14192,0
+c1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1,CHEMBL1333512,0
+c1ccc([C@H]2CN3CCSC3=N2)cc1,CHEMBL1454,0
+c1ccc2[nH]c(-c3cscn3)nc2c1,CHEMBL625,0
+c1ccc2c(c1)Nc1ccccc1S2,CHEMBL828,0
+c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34,CHEMBL31184,0
+c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,CHEMBL508112,0

topu-lbvs-full/pde5a/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "pde5a",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:44.082033",
+  "n_actives_total": 1832,
+  "n_inactives_raw": 18320,
+  "n_inactives_working": 18320,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 1557,
+  "train_inactives": 15570,
+  "train_total": 17127,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8498908296943232,
+  "val_actives": 275,
+  "val_inactives": 2750,
+  "val_total": 3025,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15010917030567686,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 34,
+  "test_inactives": 1360,
+  "test_total": 1394,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1827_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1827_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/pde5a/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "pde5a",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:47.318882",
+  "n_actives_total": 1832,
+  "n_inactives_raw": 18320,
+  "n_inactives_working": 18320,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 1557,
+  "train_inactives": 15570,
+  "train_total": 17127,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8498908296943232,
+  "val_actives": 275,
+  "val_inactives": 2750,
+  "val_total": 3025,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15010917030567686,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 34,
+  "test_inactives": 1360,
+  "test_total": 1394,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1827_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1827_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/pde5a/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "pde5a",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:49.518875",
+  "n_actives_total": 1832,
+  "n_inactives_raw": 18320,
+  "n_inactives_working": 18320,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 1557,
+  "train_inactives": 15570,
+  "train_total": 17127,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8498908296943232,
+  "val_actives": 275,
+  "val_inactives": 2750,
+  "val_total": 3025,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15010917030567686,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 34,
+  "test_inactives": 1360,
+  "test_total": 1394,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1827_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1827_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/pgh1/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "pgh1",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:44.134720",
+  "n_actives_total": 835,
+  "n_inactives_raw": 8350,
+  "n_inactives_working": 8350,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 709,
+  "train_inactives": 7090,
+  "train_total": 7799,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8491017964071856,
+  "val_actives": 126,
+  "val_inactives": 1260,
+  "val_total": 1386,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15089820359281436,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 63,
+  "test_inactives": 2520,
+  "test_total": 2583,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL2949_final_ecfp4.npz",
+  "topu_npz": "CHEMBL2949_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/pgh1/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "pgh1",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:47.337831",
+  "n_actives_total": 835,
+  "n_inactives_raw": 8350,
+  "n_inactives_working": 8350,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 709,
+  "train_inactives": 7090,
+  "train_total": 7799,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8491017964071856,
+  "val_actives": 126,
+  "val_inactives": 1260,
+  "val_total": 1386,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15089820359281436,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 63,
+  "test_inactives": 2520,
+  "test_total": 2583,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL2949_final_ecfp4.npz",
+  "topu_npz": "CHEMBL2949_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/pgh1/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "pgh1",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:49.537488",
+  "n_actives_total": 835,
+  "n_inactives_raw": 8350,
+  "n_inactives_working": 8350,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 709,
+  "train_inactives": 7090,
+  "train_total": 7799,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8491017964071856,
+  "val_actives": 126,
+  "val_inactives": 1260,
+  "val_total": 1386,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15089820359281436,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 63,
+  "test_inactives": 2520,
+  "test_total": 2583,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL2949_final_ecfp4.npz",
+  "topu_npz": "CHEMBL2949_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/pgh2/CHEMBL4321_topUnbiased.csv

@@ -0,0 +1,616 @@
+smiles,ID,is_active
+CC(C)(C)c1cc(-c2nsc(O)n2)cc(C(C)(C)C)c1O,CHEMBL279308,1
+CCOC(=O)C(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C)cc2)c1C,CHEMBL191352,1
+CCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C,CHEMBL237592,1
+COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,CHEMBL16171,1
+COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1OC,CHEMBL282360,1
+COc1ccc(C2=C(c3ccc(Br)cc3)C(=O)OC2)cc1,CHEMBL3357105,1
+COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,CHEMBL6,1
+CS(=O)(=O)c1ccc(-c2c(Cl)nc(Cl)n2-c2ccc(F)cc2F)cc1,CHEMBL2158172,1
+CS(=O)(=O)c1ccc(/C=C/c2cccs2)cc1,CHEMBL1288781,1
+CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1,CHEMBL122,1
+CSc1ccc(/C=C2/C=C(CC(=O)O)c3cc(F)ccc32)cc1,CHEMBL561959,1
+Cc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)C(=O)N(C)C2=O)cc1,CHEMBL3233600,1
+O=C(/C=C/c1ccco1)c1cccnc1,CHEMBL314559,1
+O=C(O)Cc1ccc(-c2ccccc2)c(F)c1,CHEMBL2152245,1
+c1ccc([C@H]2N[C@H](c3ccccc3)c3ccccc32)cc1,CHEMBL141298,1
+C#Cc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1,CHEMBL456529,0
+C/C=C(/C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(OC)c(OC)c1OC)CC(C)(O)C(C)C2,CHEMBL479287,0
+C/C=C(\C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C[C@H](C)[C@]1(C)O,CHEMBL253687,0
+C/C=C(\C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@@H](C)C2,CHEMBL1093179,0
+C=C(C)C(O)Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1C/C=C(\C)CCC=C(C)C)O2,CHEMBL518874,0
+C=C1[C@H](C)Cc2cc3c(c(OC)c2-c2c(cc4c(c2OC)OCO4)[C@H]1OC(=O)c1ccccc1)OCO3,CHEMBL479899,0
+C=CCNC(=O)Oc1ccc(CC=C)cc1-c1ccc(OC)c(CC=C)c1,CHEMBL2017167,0
+C=CCc1cc(Br)c(O)c(-c2ccc(OC)c(CC=C)c2)c1,CHEMBL2017171,0
+C=CCc1cc(Cl)c(O)c(-c2ccc(OC)c(CC=C)c2)c1,CHEMBL2017170,0
+C=CCc1ccc(O)c(-c2cc(CO)on2)c1,CHEMBL2017176,0
+C=CCc1ccc(O)c(-c2ccc(OC)c(CC=C)c2)c1,CHEMBL89700,0
+C=CCc1ccc(O)c(-c2ccc(OC)c(CCCO)c2)c1,CHEMBL2017173,0
+C=CCc1ccc(OC(C)=O)c(-c2ccc(OC)c(CC=C)c2)c1,CHEMBL551195,0
+C=CCc1ccc(OC(C)C)c(-c2ccc(OC)c(CC=C)c2)c1,CHEMBL2016995,0
+C=CCc1ccc(OC)c(-c2ccc(OC)c(CC=C)c2)c1,CHEMBL89828,0
+C=CCn1cc(-c2cc(CCC)ccc2O)nn1,CHEMBL2017178,0
+CC(=O)Nc1cc(-c2[nH]c(-c3ccc(F)c(NC(C)=O)c3)c3c2C2CCC3C2)ccc1F,CHEMBL337601,0
+CC(=O)Nc1nnc(S(N)(=O)=O)s1,CHEMBL20,0
+CC(=O)Oc1cc(C)c2c(c1C)[C@@H]1OC(=O)[C@@H](C)[C@@H]1CC2,CHEMBL2314043,0
+CC(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)cc1,CHEMBL355219,0
+CC(=O)c1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)OC(C)(C)C2=O)cc1,CHEMBL353959,0
+CC(=O)c1ccc(N2CCN(c3nc4sc5c(Cl)nnnc5c4cc3C#N)CC2)cc1,CHEMBL142287,0
+CC(=O)c1cccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)c1,CHEMBL45396,0
+CC(=O)c1cccc(C2=C(c3ccc(S(N)(=O)=O)cc3)OC(C)(C)C2=O)c1,CHEMBL3910125,0
+CC(=O)c1cccc(OC(=O)c2c(-c3ccccc3)sc3c2CCCC3)c1,CHEMBL4098600,0
+CC(C(=O)OCCOc1ccc2ccc(=O)oc2c1)c1cccc(C(=O)c2ccccc2)c1,CHEMBL4552974,0
+CC(C(=O)OCCOc1ccc2oc(=O)ccc2c1)c1cccc(C(=O)c2ccccc2)c1,CHEMBL4442517,0
+CC(C)(C)CNC(=S)Nc1ccc2c(c1)CCN2Cc1ccc(N=O)cc1,CHEMBL5170803,0
+CC(C)(C)Oc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1,CHEMBL456531,0
+CC(C)(C)c1cc(-c2nnc(NC#N)s2)cc(C(C)(C)C)c1O,CHEMBL17307,0
+CC(C)(C)c1cc(-c2nnc(O)o2)cc(C(C)(C)C)c1O,CHEMBL16977,0
+CC(C)(C)c1cc(-c2nnc(SCCC(=O)O)s2)cc(C(C)(C)C)c1O,CHEMBL16753,0
+CC(C)(C)c1cc(-c2nnc(SCCN)s2)cc(C(C)(C)C)c1O,CHEMBL274271,0
+CC(C)(C)c1cc(-c2nsc(N=C(N)N)n2)cc(C(C)(C)C)c1O,CHEMBL17104,0
+CC(C)=CCC/C(C)=C/Cc1c([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc(O)c1O,CHEMBL464364,0
+CC(C)Cc1ccc(C(C)(C)C(=O)O)cc1,CHEMBL205387,0
+CC(C)Cc1ccc(C(C)C(=O)NCCOc2ccc3ccc(=O)oc3c2)cc1,CHEMBL4104094,0
+CC(C)Cc1ccc(C(C)C(=O)NCCOc2ccc3oc(=O)ccc3c2)cc1,CHEMBL4100903,0
+CC(C)Cc1ccc(C(C)C(=O)OCCOc2ccc3ccc(=O)oc3c2)cc1,CHEMBL4474730,0
+CC(C)Cc1ccc(C2(C(=O)O)CC2)cc1,CHEMBL2152248,0
+CC(C)Oc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1,CHEMBL16854,0
+CC(C)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)cc1,CHEMBL297750,0
+CC(C)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC3(CCCC3)C2=O)cc1,CHEMBL167696,0
+CC(C)c1cccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)c1,CHEMBL296082,0
+CC(O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)cc1,CHEMBL296701,0
+CC(Sc1nc2c([nH]c3ccccc32)c(=O)n1N)C(=O)O,CHEMBL461046,0
+CC(Sc1nc2c(sc3ccccc32)c(=O)n1N)C(=O)O,CHEMBL511353,0
+CC(Sc1nc2ccccc2c(=O)n1N)C(=O)O,CHEMBL460216,0
+CC(Sc1nc2sc(-c3ccccc3)cc2c(=O)n1N)C(=O)O,CHEMBL461045,0
+CC1(C)OC(=O)C(c2cccc(F)c2)C1c1ccc(S(C)(=O)=O)cc1,CHEMBL376630,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)c(Br)c2)=C(c2cc(F)cc(F)c2)C1=O,CHEMBL3941779,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)c(Br)c2)=C(c2cc(F)ccc2F)C1=O,CHEMBL3944473,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)c(Br)c2)=C(c2cccc(Cl)c2)C1=O,CHEMBL3913138,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)c(Br)c2)=C(c2cccc(F)c2)C1=O,CHEMBL3963583,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)c(Br)c2)=C(c2ccccc2)C1=O,CHEMBL3948283,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)c(Cl)c2)=C(c2cc(F)cc(F)c2)C1=O,CHEMBL3949145,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)c(Cl)c2)=C(c2ccc(F)c(F)c2)C1=O,CHEMBL3943253,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)c(Cl)c2)=C(c2ccc(F)cc2)C1=O,CHEMBL3889793,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)c(Cl)c2)=C(c2cccc(Cl)c2)C1=O,CHEMBL3934828,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)c(Cl)c2)=C(c2cccc(F)c2)C1=O,CHEMBL3895508,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2c(F)cccc2F)C1=O,CHEMBL3981573,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2cc(F)cc(F)c2)C1=O,CHEMBL352738,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2cc(F)ccc2F)C1=O,CHEMBL3979155,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2ccc(F)c(F)c2)C1=O,CHEMBL3891042,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2ccc(F)cc2)C1=O,CHEMBL3950315,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2ccc(F)cc2F)C1=O,CHEMBL3936346,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2cccc(Cl)c2)C1=O,CHEMBL352641,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2cccc(Cl)c2)C1=S,CHEMBL3906232,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2cccc(F)c2)C1=O,CHEMBL352841,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2ccccc2)C1=O,CHEMBL166627,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cc(Cl)cc(Cl)c2)C1=O,CHEMBL43893,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cc(F)cc(F)c2)C1=O,CHEMBL44223,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cc(F)ccc2F)C1=O,CHEMBL44878,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(-c3ccccc3)cc2)C1=O,CHEMBL3966884,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(Br)cc2)C1=O,CHEMBL352430,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C=O)o2)C1=O,CHEMBL3938820,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C=O)s2)C1=O,CHEMBL3956189,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(Cl)c(C(F)(F)F)c2)C1=O,CHEMBL3908586,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(F)c(Cl)c2)C1=O,CHEMBL167614,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(F)c(F)c2)C1=O,CHEMBL416101,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(O)cc2)C1=O,CHEMBL3898357,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(Cl)c2)C1=O,CHEMBL297626,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(F)c2)C1=O,CHEMBL44001,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(N)c2)C1=O,CHEMBL3894228,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc([N+](=O)[O-])c2)C1=O,CHEMBL3926225,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2)C1=O,CHEMBL298468,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2Cl)C1=O,CHEMBL47941,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2F)C1=O,CHEMBL3978385,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2O)C1=O,CHEMBL3934747,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccnc2)C1=O,CHEMBL166044,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccco2)C1=O,CHEMBL351154,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccs2)C1=O,CHEMBL3903390,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccsc2)C1=O,CHEMBL354860,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)cc2F)=C(c2cc(F)cc(F)c2)C1=O,CHEMBL352329,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)cc2F)=C(c2cc(F)ccc2F)C1=O,CHEMBL3909794,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)cc2F)=C(c2ccc(F)cc2)C1=O,CHEMBL3943787,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)cc2F)=C(c2cccc(Cl)c2)C1=O,CHEMBL166720,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)cc2F)=C(c2cccc(F)c2)C1=O,CHEMBL167679,0
+CC1(C)OC(c2ccc(S(C)(=O)=O)cc2F)=C(c2ccccc2)C1=O,CHEMBL354123,0
+CC1(C)OC(c2ccc(S(N)(=O)=O)c(Cl)c2)=C(c2cc(F)cc(F)c2)C1=O,CHEMBL3972337,0
+CC1(C)OC(c2ccc(S(N)(=O)=O)c(Cl)c2)=C(c2ccccc2)C1=O,CHEMBL3951745,0
+CC1(C)OC(c2ccc(S(N)(=O)=O)c(F)c2)=C(c2cc(F)cc(F)c2)C1=O,CHEMBL352602,0
+CC1(C)OC(c2ccc(S(N)(=O)=O)c(F)c2)=C(c2ccc(F)c(F)c2)C1=O,CHEMBL3905440,0
+CC1(C)OC(c2ccc(S(N)(=O)=O)c(F)c2)=C(c2ccc(F)cc2)C1=O,CHEMBL3936870,0
+CC1(C)OC(c2ccc(S(N)(=O)=O)c(F)c2)=C(c2cccc(F)c2)C1=O,CHEMBL352492,0
+CC1(C)OC(c2ccc(S(N)(=O)=O)c(F)c2)=C(c2ccccc2)C1=O,CHEMBL434308,0
+CC1(C)OC(c2ccc(S(N)(=O)=O)c(F)c2)=C(c2ccccc2Cl)C1=O,CHEMBL3897720,0
+CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cc(F)ccc2F)C1=O,CHEMBL3921514,0
+CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2ccc(Cl)c(Cl)c2)C1=O,CHEMBL3984726,0
+CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2ccc(F)c(F)c2)C1=O,CHEMBL167011,0
+CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2ccc(O)cc2)C1=O,CHEMBL3968137,0
+CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(C(F)(F)F)c2)C1=O,CHEMBL353965,0
+CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(Cl)c2)C1=O,CHEMBL423083,0
+CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2ccccc2)C1=O,CHEMBL166295,0
+CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2ccccc2F)C1=O,CHEMBL3970855,0
+CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2ccsc2)C1=O,CHEMBL353043,0
+CC1(C)OC(c2ccc(S(N)(=O)=O)cc2F)=C(c2cc(F)cc(F)c2)C1=O,CHEMBL167357,0
+CC1(C)OC(c2ccc(S(N)(=O)=O)cc2F)=C(c2ccc(F)cc2)C1=O,CHEMBL3929558,0
+CC1(C)OC(c2ccc(S(N)(=O)=O)cc2F)=C(c2cccc(F)c2)C1=O,CHEMBL353935,0
+CC1(C)OC(c2ccc(S(N)(=O)=O)cc2F)=C(c2ccccc2)C1=O,CHEMBL167828,0
+CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O,CHEMBL4228721,0
+CC1=CC(=O)CC(C)(C)[C@@]1(O)CC[C@@H](C)O,CHEMBL444659,0
+CC1CCN(c2nc3sc4c(Cl)nnnc4c3cc2C#N)CC1,CHEMBL142906,0
+CC1CCN(c2nc3sc4c(N5CCC(C)CC5)nnnc4c3cc2C#N)CC1,CHEMBL143363,0
+CCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cc(Cl)cc(Cl)c2)C1=O,CHEMBL166378,0
+CCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)s2)C1=O,CHEMBL3973214,0
+CCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(C(F)(F)F)c2)C1=O,CHEMBL352854,0
+CCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(Cl)c2)C1=O,CHEMBL166406,0
+CCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(OC)c2)C1=O,CHEMBL167123,0
+CCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2)C1=O,CHEMBL166869,0
+CCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2F)C1=O,CHEMBL167041,0
+CCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccnc2)C1=O,CHEMBL3954747,0
+CCC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(OC)c2)C1=O,CHEMBL3970575,0
+CCC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2ccsc2)C1=O,CHEMBL3941976,0
+CCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C(C)=O)cc2)C1=O,CHEMBL3950897,0
+CCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C(F)(F)F)cc2)C1=O,CHEMBL355729,0
+CCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O,CHEMBL355840,0
+CCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(F)c(Cl)c2)C1=O,CHEMBL3901698,0
+CCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(OC)c(F)c2)C1=O,CHEMBL3942023,0
+CCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(C)c2)C1=O,CHEMBL355875,0
+CCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2)C1=O,CHEMBL355683,0
+CCCCC/C=C\C/C=C\C/C=C\[C@@H](C)/C=C\CCCC(=O)N[C@H](C)CO,CHEMBL4211106,0
+CCCCC/C=C\C/C=C\C/C=C\[C@H](C)/C=C\CCCC(=O)NCCO,CHEMBL4208217,0
+CCCCC/C=C\C/C=C\C/C=C\[C@H](C)/C=C\CCCC(=O)N[C@H](C)CO,CHEMBL4213566,0
+CCCCC/C=C\[C@H](C)/C=C\C/C=C\C/C=C\CCCC(=O)NCCO,CHEMBL4216075,0
+CCCCC/C=C\[C@H](C)/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO,CHEMBL4208628,0
+CCCCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)cc1,CHEMBL355074,0
+CCCN1C(=O)/C(=C2\C=CC(OC)=CC2)S/C1=N\c1ccccc1,CHEMBL495769,0
+CCCOc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1,CHEMBL279387,0
+CCCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)o1,CHEMBL276526,0
+CCCc1cc(-c2cc(Br)ccc2O)no1,CHEMBL2017177,0
+CCCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)cc1,CHEMBL296206,0
+CCCc1ccc(O)c(-c2ccc(OC)c(CCC)c2)c1,CHEMBL555297,0
+CCCc1ccc(O)c(-c2cn(CC3CCC3)nn2)c1,CHEMBL2016584,0
+CCN(CC)CCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1,CHEMBL279336,0
+CCNS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)C(C)(C)O2)cc1Cl,CHEMBL3920705,0
+CCOC(=O)C(=O)c1cc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(S(C)(=O)=O)cc2)c1C,CHEMBL391020,0
+CCOC(=O)C(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(S(C)(=O)=O)cc2)c1C,CHEMBL236159,0
+CCOC(=O)C(=O)c1cc(-c2ccc(F)c(F)c2)n(-c2ccc(S(C)(=O)=O)cc2)c1C,CHEMBL237391,0
+CCOC(=O)C(=O)c1cc(-c2ccc(F)cc2)n(-c2ccc(S(C)(=O)=O)cc2)c1C,CHEMBL393160,0
+CCOC(=O)C(=O)c1cc(-c2ccc(OC)cc2)n(-c2ccc(S(C)(=O)=O)cc2)c1C,CHEMBL237182,0
+CCOC(=O)C(=O)c1cc(-c2ccccc2)n(-c2ccc(S(C)(=O)=O)cc2)c1C,CHEMBL237183,0
+CCOC(=O)C(C)(C)C1=C/C(=C\c2cn(C)c3ccccc23)c2ccc(F)cc21,CHEMBL2063554,0
+CCOC(=O)CC1=C/C(=C\c2ccc(C(=O)OCC)cc2)c2ccc(F)cc21,CHEMBL2063542,0
+CCOC(=O)CC1=C/C(=C\c2ccc(SC)cc2)c2ccc(F)cc21,CHEMBL2063540,0
+CCOC(=O)Cc1c(C)n(C2CCN(C)CC2)c2ccc(OC)cc12,CHEMBL386141,0
+CCOC(=O)Cc1cc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(S(C)(=O)=O)cc2)c1C,CHEMBL238033,0
+CCOC(=O)Cc1cc(-c2ccccc2)n(-c2ccc(S(C)(=O)=O)cc2)c1C,CHEMBL238031,0
+CCOC(=O)[C@H](CO)NC(=O)c1cccc(O)c1O,CHEMBL4472111,0
+CCOC(=O)c1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1,CHEMBL289484,0
+CCSc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)OC(C)(C)C2=O)cc1,CHEMBL3914774,0
+CCSc1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(Br)cc1,CHEMBL243797,0
+CCSc1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(Cl)cc1,CHEMBL242129,0
+CCSc1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1,CHEMBL242127,0
+CCSc1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1,CHEMBL241916,0
+CCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)occ(Cl)c2=O)cc1,CHEMBL304793,0
+CCc1ccc(C2=C(c3cccc(F)c3)C(=O)OC2)cc1,CHEMBL3357113,0
+CN(C)c1c(Cl)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl,CHEMBL43553,0
+CN(C)c1cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)ccc1Cl,CHEMBL42174,0
+CN(C)c1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1,CHEMBL42996,0
+CN(C)c1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1F,CHEMBL44977,0
+CN(C)c1ccc(C2=C(c3ccc(F)cc3)COC2=O)cc1,CHEMBL3357088,0
+CN(C)c1ccc(C2=C(c3ccccc3F)COC2=O)cc1,CHEMBL3357087,0
+CN(C)c1cccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c1,CHEMBL44829,0
+CN(C)c1ccccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1,CHEMBL27733,0
+CNc1c(C)n(C)n(-c2ccccc2)c1=O,CHEMBL1164701,0
+CNc1cccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c1,CHEMBL46667,0
+COC(=O)CC1=C/C(=C\c2ccc(SC)cc2)c2ccc(F)cc21,CHEMBL2063539,0
+COC(=O)CCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1,CHEMBL16698,0
+COC(=O)c1cc(-c2cccc(I)c2)n(-c2ccc(S(C)(=O)=O)cc2)n1,CHEMBL1672584,0
+COC1(C)CC(c2ccc(C(C)(C)C)cc2)c2c(c3ccccc3oc2=O)O1,CHEMBL4160276,0
+COC1(C)CC(c2ccc(C(F)(F)F)cc2)c2c(c3ccccc3oc2=O)O1,CHEMBL4159847,0
+COC1(C)CC(c2ccc(C)cc2)c2c(c3ccccc3oc2=O)O1,CHEMBL4163231,0
+COC1(C)CC(c2ccc(F)cc2)c2c(c3ccccc3oc2=O)O1,CHEMBL4162161,0
+COC1(C)CC(c2ccc([N+](=O)[O-])cc2)c2c(c3ccccc3oc2=O)O1,CHEMBL4173939,0
+COC1(C)CC(c2ccccc2)c2c(c3ccccc3oc2=O)O1,CHEMBL2104144,0
+COCc1cccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c1,CHEMBL295707,0
+COCc1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1,CHEMBL46576,0
+CONC1=NC(=O)/C(=C/c2cc(C(C)C)c(O)c(C(C)C)c2)S1,CHEMBL276506,0
+COc1c(Br)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1Br,CHEMBL42940,0
+COc1c(C)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1C,CHEMBL43331,0
+COc1c(F)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1F,CHEMBL42119,0
+COc1c(F)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1F,CHEMBL43317,0
+COc1c(O)cc2c(c1OC)-c1c(cc(O)c(OC)c1OC)C[C@H](C)[C@H](C)C2,CHEMBL251864,0
+COc1c2c(cc3c1-c1c(cc4c(c1OC)OCO4)C[C@H](C)[C@H](C)C3)OCO2,CHEMBL437412,0
+COc1cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)ccc1Cl,CHEMBL42223,0
+COc1cc(F)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)c1,CHEMBL43089,0
+COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC,CHEMBL61,0
+COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC(=O)c1ccccc1)CC(C)C(C)(O)C2,CHEMBL519932,0
+COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@H](C)[C@H](C)C2,CHEMBL253908,0
+COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@@H](C)C2,CHEMBL253688,0
+COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@H](C)C2,CHEMBL402435,0
+COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@](C)(O)C2,CHEMBL1159658,0
+COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(=O)c1ccccc1)[C@@](C)(O)[C@@H](C)C2,CHEMBL515928,0
+COc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)oc3ccccc3c2=O)cc1,CHEMBL133787,0
+COc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)oc3ccccc3c2=O)cn1,CHEMBL334520,0
+COc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)oc3ccccc3c2=S)cc1,CHEMBL133507,0
+COc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)occ(Cl)c2=O)cc1,CHEMBL69683,0
+COc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)oc3ccccc3c2=O)cc1,CHEMBL335024,0
+COc1ccc(-c2cc(=O)c3c(O)cccc3o2)cc1,CHEMBL279095,0
+COc1ccc(-c2cc(=O)c3c(OC)cccc3o2)cc1,CHEMBL16775,0
+COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1,CHEMBL16751,0
+COc1ccc(-c2cc(=O)c3ccc(OC)cc3o2)cc1,CHEMBL16442,0
+COc1ccc(-c2cc(=O)c3ccccc3o2)cc1,CHEMBL16312,0
+COc1ccc(-c2cc(CC3CO3)ccc2O)cc1CC1CO1,CHEMBL2017172,0
+COc1ccc(-c2cccc(/C=C3\C=C(CC(=O)O)c4cc(F)ccc43)n2)cc1,CHEMBL2063534,0
+COc1ccc(-c2cncn2-c2ccc(S(C)(=O)=O)cc2)cc1,CHEMBL1170479,0
+COc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1,CHEMBL264300,0
+COc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl,CHEMBL43149,0
+COc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1F,CHEMBL42651,0
+COc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cn1,CHEMBL106151,0
+COc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1Br,CHEMBL47147,0
+COc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl,CHEMBL298313,0
+COc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1F,CHEMBL296662,0
+COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cnc2SC)cc1,CHEMBL243363,0
+COc1ccc(-n2cncc2-c2ccc(S(C)(=O)=O)cc2)cc1,CHEMBL1171540,0
+COc1ccc(/C=C/C(=O)c2ccccc2O)c(OC)c1,CHEMBL143265,0
+COc1ccc(/C=C/C(=O)c2ccccc2O)cc1,CHEMBL241862,0
+COc1ccc(/C=C/C(=O)c2ccccc2O)cc1Br,CHEMBL492941,0
+COc1ccc(/C=C/C(=O)c2ccccc2O)cc1OCc1ccccc1,CHEMBL437006,0
+COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCCCC2)cc1,CHEMBL2334135,0
+COc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1,CHEMBL456530,0
+COc1ccc(C2=C(c3ccc(C(F)(F)F)cc3)C(=O)OC2)cc1,CHEMBL3357116,0
+COc1ccc(C2=C(c3ccc(F)cc3)C(=O)OC2)cc1,CHEMBL3357104,0
+COc1ccc(C2=C(c3ccc(I)cc3)C(=O)OC2)cc1,CHEMBL3357106,0
+COc1ccc(C2=C(c3ccc(Oc4ccc(F)cc4)cc3)C(=O)OC2)cc1,CHEMBL3357107,0
+COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)cc1F,CHEMBL3947937,0
+COc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)OC(C)(C)C2=O)c(OC)c1,CHEMBL3917260,0
+COc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)OC(C)(C)C2=O)cc1OC,CHEMBL3919832,0
+COc1ccc(C2=C(c3cccc(C(F)(F)F)c3)C(=O)OC2)cc1,CHEMBL3357115,0
+COc1ccc(C2=C(c3cccc(Cl)c3F)C(=O)OC2)cc1,CHEMBL3357108,0
+COc1ccc(C2=C(c3cccc(F)c3)C(=O)OC2)cc1,CHEMBL3357103,0
+COc1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1,CHEMBL3357101,0
+COc1ccc(C2=C(c3ccccc3F)C(=O)OC2)cc1,CHEMBL3357102,0
+COc1ccc(C2=C(c3ccnc(Cl)c3)C(=O)OC2)cc1,CHEMBL3357118,0
+COc1ccc(C2CC(C)(OC)Oc3c2c(=O)oc2ccccc32)cc1,CHEMBL4168631,0
+COc1ccc(S(=O)(=O)NC(=O)CC2=C/C(=C\c3ccc(SC)cc3)c3ccc(F)cc32)cc1,CHEMBL2063664,0
+COc1ccc2[nH]c3c(c2c1)CCN=C3C,CHEMBL338115,0
+COc1ccc2c(=O)cc(-c3ccc(C)cc3)oc2c1,CHEMBL17052,0
+COc1ccc2c(=O)cc(-c3ccc(Cl)c(Cl)c3)oc2c1,CHEMBL16478,0
+COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,CHEMBL16782,0
+COc1ccc2c(c1)C(CC(=O)O)=C/C2=C\c1ccc(-c2ccccc2)cc1,CHEMBL2063666,0
+COc1ccc2c(c1)c(C)c(CC(C)(C)C(=O)O)n2C(=O)c1ccc(Cl)cc1,CHEMBL2323509,0
+COc1ccc2c(c1)c(C)c(CCC(=O)NS(C)(=O)=O)n2C(=O)c1ccc(Cl)cc1,CHEMBL2323511,0
+COc1ccc2c(c1)c(C)c(CCC(=O)O)n2C(=O)c1ccc(Cl)cc1,CHEMBL2323507,0
+COc1ccc2c(c1)c(CC(=O)NC(C)c1ccncc1)c(C)n2C(=O)c1ccc(Cl)cc1,CHEMBL484729,0
+COc1ccc2c(c1)c(CC(=O)NCC(C)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1,CHEMBL473679,0
+COc1ccc2c(c1)c(CC(=O)NCCc1cccc(Cl)c1)c(C)n2C(=O)c1ccc(Cl)cc1,CHEMBL469820,0
+COc1ccc2c(c1)c(CC(=O)NCCc1cccnc1)c(C)n2C(=O)c1ccc(Cl)cc1,CHEMBL469819,0
+COc1ccc2c(c1)c(CC(=O)NCc1ccc(C(F)(F)F)nc1)c(C)n2C(=O)c1ccc(Cl)cc1,CHEMBL470642,0
+COc1ccc2c(c1)c(CC(=O)NCc1ccc(Cl)nc1)c(C)n2C(=O)c1ccc(Cl)cc1,CHEMBL470641,0
+COc1ccc2c(c1)c(CC(=O)NCc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1,CHEMBL519512,0
+COc1ccc2c(c1)c(CC(=O)NCc1ccncc1)c(C)n2C(=O)c1ccc(Cl)cc1,CHEMBL521330,0
+COc1ccc2c(c1)c(CC(=O)N[C@@H](C)CO)c(C)n2C(=O)c1ccc(Cl)cc1,CHEMBL281847,0
+COc1ccc2c(c1)c(CC(=O)N[C@H](C)CO)c(C)n2C(=O)c1ccc(Cl)cc1,CHEMBL24874,0
+COc1ccc2c(c1)c(CC(=O)Nc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1,CHEMBL484730,0
+COc1ccc2c(c1)c(CC(=O)Nc1cccnc1)c(C)n2C(=O)c1ccc(Cl)cc1,CHEMBL329480,0
+COc1ccc2c(c1)c(CC(=O)Nc1ncccn1)c(C)n2C(=O)c1ccc(Cl)cc1,CHEMBL470640,0
+COc1ccc2cc(C(C)(C)C(=O)O)ccc2c1,CHEMBL205817,0
+COc1cccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)c1,CHEMBL166473,0
+COc1cccc(C2=C(c3ccc(S(N)(=O)=O)cc3)OC(C)(C)C2=O)c1,CHEMBL3964508,0
+COc1cccc2[nH]c3c(c12)CCN=C3C,CHEMBL4784346,0
+COc1cccc2[nH]c3c(c12)CCN=C3C(=O)O,CHEMBL4749817,0
+COc1cccc2oc(-c3ccc(C)cc3)cc(=O)c12,CHEMBL16649,0
+COc1cccc2oc(-c3ccc(Cl)c(Cl)c3)cc(=O)c12,CHEMBL16543,0
+COc1cccc2oc(-c3ccc(Cl)cc3)cc(=O)c12,CHEMBL16735,0
+COc1cccc2oc(-c3ccccc3)cc(=O)c12,CHEMBL16685,0
+COc1ccccc1C1=C(c2ccc(S(C)(=O)=O)cc2)OC(C)(C)C1=O,CHEMBL298024,0
+COc1cncc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c1,CHEMBL320118,0
+CS(=O)(=O)Cc1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1,CHEMBL43217,0
+CS(=O)(=O)c1ccc(-c2c(Br)nc(Br)n2-c2ccc(F)cc2F)cc1,CHEMBL2158171,0
+CS(=O)(=O)c1ccc(-c2c(Br)ncn2-c2ccc(F)c(F)c2)cc1,CHEMBL2158167,0
+CS(=O)(=O)c1ccc(-c2c(Cl)nc(Cl)n2-c2ccc(F)c(F)c2)cc1,CHEMBL2158004,0
+CS(=O)(=O)c1ccc(-c2c(Cl)ncn2-c2ccc(F)c(F)c2)cc1,CHEMBL2158168,0
+CS(=O)(=O)c1ccc(-c2cccc(/C=C3\C=C(CC(=O)O)c4cc(F)ccc43)n2)cc1,CHEMBL2063536,0
+CS(=O)(=O)c1ccc(-c2cnc(Cl)n2-c2ccc(F)cc2F)cc1,CHEMBL2158173,0
+CS(=O)(=O)c1ccc(-c2cnc(I)n2-c2ccc(F)c(F)c2)cc1,CHEMBL2158170,0
+CS(=O)(=O)c1ccc(-c2cncn2-c2ccc(Br)cc2)cc1,CHEMBL1171714,0
+CS(=O)(=O)c1ccc(-c2cncn2-c2ccc(Cl)cc2)cc1,CHEMBL1171712,0
+CS(=O)(=O)c1ccc(-c2cncn2-c2ccc(F)c(F)c2)cc1,CHEMBL1172659,0
+CS(=O)(=O)c1ccc(-c2cncn2-c2ccc(F)cc2)cc1,CHEMBL114162,0
+CS(=O)(=O)c1ccc(-c2cncn2-c2ccc(S(C)(=O)=O)cc2)cc1,CHEMBL1171706,0
+CS(=O)(=O)c1ccc(-c2cncn2-c2cccc(Cl)c2)cc1,CHEMBL1171713,0
+CS(=O)(=O)c1ccc(-c2cncn2-c2cccc(F)c2)cc1,CHEMBL1170106,0
+CS(=O)(=O)c1ccc(-c2cncn2-c2ccccc2)cc1,CHEMBL1172662,0
+CS(=O)(=O)c1ccc(-c2cncn2-c2ccccc2F)cc1,CHEMBL1171711,0
+CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(F)cc2)cc1,CHEMBL417894,0
+CS(=O)(=O)c1ccc(-c2oc3ccc(F)cc3c(=O)c2-c2cccnc2)cc1,CHEMBL307981,0
+CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2cc(Cl)cc(Cl)c2)cc1,CHEMBL132461,0
+CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccc(Cl)c(Cl)c2)cc1,CHEMBL134628,0
+CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccc(Cl)cc2)cc1,CHEMBL336206,0
+CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccc(Cl)cc2Cl)cc1,CHEMBL134756,0
+CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccc(F)cc2)cc1,CHEMBL134512,0
+CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2cccc(F)c2)cc1,CHEMBL132371,0
+CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2cccc3ccccc23)cc1,CHEMBL134774,0
+CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccccc2)cc1,CHEMBL133659,0
+CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccccc2F)cc1,CHEMBL69026,0
+CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccccn2)cc1,CHEMBL338959,0
+CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2cccnc2)cc1,CHEMBL72000,0
+CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccncc2)cc1,CHEMBL334901,0
+CS(=O)(=O)c1ccc(-c2occ(Cl)c(=O)c2-c2cc(F)cc(F)c2)cc1,CHEMBL68873,0
+CS(=O)(=O)c1ccc(-c2occ(Cl)c(=O)c2-c2ccc(-c3ccccc3)c(F)c2)cc1,CHEMBL308692,0
+CS(=O)(=O)c1ccc(-c2occ(Cl)c(=O)c2-c2ccc(-c3ccccc3)cc2)cc1,CHEMBL410891,0
+CS(=O)(=O)c1ccc(-c2occ(Cl)c(=O)c2-c2ccc(Cl)cc2)cc1,CHEMBL70296,0
+CS(=O)(=O)c1ccc(-c2occ(Cl)c(=O)c2-c2ccc(F)c(F)c2)cc1,CHEMBL70264,0
+CS(=O)(=O)c1ccc(-c2occ(Cl)c(=O)c2-c2ccc(F)cc2)cc1,CHEMBL68866,0
+CS(=O)(=O)c1ccc(-c2occ(Cl)c(=O)c2-c2ccc(F)cc2F)cc1,CHEMBL67759,0
+CS(=O)(=O)c1ccc(-c2occ(Cl)c(=O)c2-c2ccc(O)cc2)cc1,CHEMBL70908,0
+CS(=O)(=O)c1ccc(-c2occ(Cl)c(=O)c2-c2ccc(OCc3ccccc3)cc2)cc1,CHEMBL441253,0
+CS(=O)(=O)c1ccc(-c2occ(Cl)c(=O)c2-c2cccc(-c3ccccc3)c2)cc1,CHEMBL71065,0
+CS(=O)(=O)c1ccc(-c2occ(Cl)c(=O)c2-c2cccc(Cl)c2)cc1,CHEMBL68972,0
+CS(=O)(=O)c1ccc(-c2occ(Cl)c(=O)c2-c2cccc(F)c2)cc1,CHEMBL306673,0
+CS(=O)(=O)c1ccc(-c2occ(Cl)c(=O)c2-c2ccccc2)cc1,CHEMBL72352,0
+CS(=O)(=O)c1ccc(-c2occ(Cl)c(=O)c2-c2ccccc2F)cc1,CHEMBL309156,0
+CS(=O)(=O)c1ccc(-c2occ(Cl)c(=O)c2-c2cccs2)cc1,CHEMBL308886,0
+CS(=O)(=O)c1ccc(-c2occ(Cl)c(=S)c2-c2ccc(F)cc2)cc1,CHEMBL69567,0
+CS(=O)(=O)c1ccc(-c2occc(=O)c2-c2ccc(F)cc2)cc1,CHEMBL306639,0
+CS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1,CHEMBL298296,0
+CS(=O)(=O)c1ccc(-n2cc(C#N)nc2-c2ccc(Cl)cc2)cc1,CHEMBL415895,0
+CS(=O)(=O)c1ccc(-n2cc(C#N)nc2-c2cccnc2)cc1,CHEMBL320318,0
+CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cc(Cl)cc(Cl)c2)cc1,CHEMBL45090,0
+CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cc3ccccc3cn2)cc1,CHEMBL108978,0
+CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccc(Cl)cc2)cc1,CHEMBL44516,0
+CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccc(F)c(F)c2)cc1,CHEMBL42595,0
+CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccc(F)cc2)cc1,CHEMBL432112,0
+CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccc3c(c2)OCO3)cc1,CHEMBL296447,0
+CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc(Br)c2)cc1,CHEMBL43616,0
+CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc(C(F)(F)F)c2)cc1,CHEMBL42094,0
+CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc(Cl)c2)cc1,CHEMBL42175,0
+CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc(F)c2)cc1,CHEMBL43282,0
+CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc3c2OCO3)cc1,CHEMBL320790,0
+CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccccc2)cc1,CHEMBL42225,0
+CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccccc2Cl)cc1,CHEMBL289169,0
+CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccnc2)cc1,CHEMBL325755,0
+CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cncc(Br)c2)cc1,CHEMBL320330,0
+CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2nccc3ccccc23)cc1,CHEMBL106192,0
+CS(=O)(=O)c1ccc(-n2cc(C(F)F)nc2-c2ccc(Cl)cc2)cc1,CHEMBL46636,0
+CS(=O)(=O)c1ccc(-n2cc(CC#N)nc2-c2ccc(Cl)cc2)cc1,CHEMBL43090,0
+CS(=O)(=O)c1ccc(-n2cc(CF)nc2-c2ccc(Cl)cc2)cc1,CHEMBL43265,0
+CS(=O)(=O)c1ccc(-n2cc(CO)nc2-c2ccc(Cl)cc2)cc1,CHEMBL45383,0
+CS(=O)(=O)c1ccc(-n2cc(COc3ccc(Cl)cc3)nc2-c2ccc(Cl)cc2)cc1,CHEMBL441236,0
+CS(=O)(=O)c1ccc(-n2cncc2-c2ccc(Br)cc2)cc1,CHEMBL1171530,0
+CS(=O)(=O)c1ccc(-n2cncc2-c2ccc(Cl)cc2)cc1,CHEMBL1171348,0
+CS(=O)(=O)c1ccc(-n2cncc2-c2ccc(F)c(F)c2)cc1,CHEMBL1172463,0
+CS(=O)(=O)c1ccc(-n2cncc2-c2ccc(F)cc2)cc1,CHEMBL325492,0
+CS(=O)(=O)c1ccc(-n2cncc2-c2ccc(F)cc2F)cc1,CHEMBL1172462,0
+CS(=O)(=O)c1ccc(/C=C/c2ccoc2)cc1,CHEMBL1288743,0
+CS(=O)(=O)c1ccc(C2=C(c3cc(F)cc(F)c3)C(=O)C3(CCCC3)O2)cc1,CHEMBL3986333,0
+CS(=O)(=O)c1ccc(C2=C(c3cccc(F)c3)C(=O)C3(CCCC3)O2)cc1,CHEMBL355546,0
+CS(=O)(=O)c1ccc(C2=C(c3cccc(F)c3)C(=O)C3(CCOCC3)O2)cc1,CHEMBL3891243,0
+CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)C3(CCCC3)O2)cc1,CHEMBL353866,0
+CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)C3(CCCCC3)O2)cc1,CHEMBL352495,0
+CSCc1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1,CHEMBL43933,0
+CSc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)oc3ccccc3c2=O)cc1,CHEMBL132562,0
+CSc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1,CHEMBL45197,0
+CSc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl,CHEMBL42277,0
+CSc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl,CHEMBL42674,0
+CSc1ccc(/C=C/C(=O)c2ccccc2O)cc1,CHEMBL242944,0
+CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1,CHEMBL18797,0
+CSc1ccc(/C=C2\C=C(C(C)(C)C(=O)O)c3cc(F)ccc32)cc1,CHEMBL2063545,0
+CSc1ccc(/C=C2\C=C(CC(=O)NS(=O)(=O)C(F)(F)F)c3cc(F)ccc32)cc1,CHEMBL2063558,0
+CSc1ccc(/C=C2\C=C(CC(=O)NS(=O)(=O)c3ccc(C(C)=O)cc3)c3cc(F)ccc32)cc1,CHEMBL2063662,0
+CSc1ccc(/C=C2\C=C(CC(=O)NS(=O)(=O)c3ccc(C)cc3)c3cc(F)ccc32)cc1,CHEMBL2063561,0
+CSc1ccc(/C=C2\C=C(CC(=O)NS(=O)(=O)c3ccc(F)cc3)c3cc(F)ccc32)cc1,CHEMBL2063657,0
+CSc1ccc(/C=C2\C=C(CC(=O)NS(=O)(=O)c3ccccc3C)c3cc(F)ccc32)cc1,CHEMBL2063560,0
+CSc1ccc(/C=C2\C=C(CC(=O)NS(C)(=O)=O)c3cc(F)ccc32)cc1,CHEMBL2063557,0
+CSc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1,CHEMBL496464,0
+CSc1ccc(/C=C2\C=C(CC(N)=O)c3cc(F)ccc32)cc1,CHEMBL2063538,0
+CSc1ccc(C2=C(c3cc(F)cc(F)c3)C(=O)C(C)(C)O2)cc1Br,CHEMBL3957707,0
+CSc1ccc(C2=C(c3ccc(F)cc3)C(=O)OC2)cc1,CHEMBL3357112,0
+CSc1ccc(C2=C(c3cccc(Cl)c3)C(=O)C(C)(C)O2)cc1,CHEMBL3965553,0
+CSc1ccc(C2=C(c3ccccc3)C(=O)C(C)(C)O2)cc1,CHEMBL3947657,0
+CSc1cccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c1,CHEMBL416989,0
+CSc1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(Br)cc1,CHEMBL394533,0
+CSc1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(Cl)cc1,CHEMBL389379,0
+CSc1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1,CHEMBL388445,0
+CSc1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1,CHEMBL243627,0
+CSc1nnc(-c2cc(C(C)C)c(O)c(C(C)C)c2)s1,CHEMBL273793,0
+C[S+]([O-])c1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1,CHEMBL496463,0
+C[S+]([O-])c1ccc(C2=C(c3cc(F)cc(F)c3)C(=O)C(C)(C)O2)cc1,CHEMBL295497,0
+C[S+]([O-])c1ccc(C2=C(c3ccc(F)cc3)C(=O)C(C)(C)O2)cc1,CHEMBL3959767,0
+C[S+]([O-])c1ccc(C2=C(c3cccc(Cl)c3)C(=O)C(C)(C)O2)cc1,CHEMBL298888,0
+C[S+]([O-])c1ccc(C2=C(c3cccc(F)c3)C(=O)C(C)(C)O2)cc1,CHEMBL3924986,0
+C[S+]([O-])c1ccc(C2=C(c3cccc(F)c3)C(=O)C(C)(C)O2)cc1F,CHEMBL3970544,0
+C[S+]([O-])c1ccc(C2=C(c3ccccc3)C(=O)C(C)(C)O2)cc1F,CHEMBL3919998,0
+Cc1c(CC(=O)NC(CCO)C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1,CHEMBL3104546,0
+Cc1c(CC(=O)NC(CCO[N+](=O)[O-])C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1,CHEMBL3104542,0
+Cc1c(CC(=O)OCCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1,CHEMBL3942961,0
+Cc1c(CC(=O)OCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1,CHEMBL1939679,0
+Cc1c(N)c(=O)n(-c2ccccc2)n1C,CHEMBL1165011,0
+Cc1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1,CHEMBL29492,0
+Cc1cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)ccc1Cl,CHEMBL290945,0
+Cc1cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)ccc1F,CHEMBL297799,0
+Cc1cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)no1,CHEMBL110660,0
+Cc1cc(C2=C(c3cc(F)cc(F)c3)C(=O)C(C)(C)O2)ccc1S(C)(=O)=O,CHEMBL3958217,0
+Cc1cc(C2=C(c3cc(F)cc(F)c3)C(=O)C(C)(C)O2)ccc1S(N)(=O)=O,CHEMBL3898432,0
+Cc1cc(C2=C(c3cccc(F)c3)C(=O)C(C)(C)O2)ccc1S(C)(=O)=O,CHEMBL3917978,0
+Cc1cc(Cl)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)c1,CHEMBL42709,0
+Cc1cc(F)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c1,CHEMBL42884,0
+Cc1cc(F)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)c1,CHEMBL417170,0
+Cc1cc(O)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21,CHEMBL2314044,0
+Cc1cc(OCc2ccccc2)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21,CHEMBL4169610,0
+Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)occ(Cl)c2=O)cc1,CHEMBL71423,0
+Cc1ccc(-c2cc(=O)c3c(O)cccc3o2)cc1,CHEMBL16972,0
+Cc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1,CHEMBL280227,0
+Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1,CHEMBL16861,0
+Cc1ccc(-c2cncn2-c2ccc(S(C)(=O)=O)cc2)cc1,CHEMBL1172660,0
+Cc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1,CHEMBL42561,0
+Cc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1F,CHEMBL42180,0
+Cc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cn1,CHEMBL325790,0
+Cc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)nc1,CHEMBL321881,0
+Cc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1,CHEMBL297108,0
+Cc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl,CHEMBL298476,0
+Cc1ccc(-n2cncc2-c2ccc(S(C)(=O)=O)cc2)cc1,CHEMBL1172663,0
+Cc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1,CHEMBL502126,0
+Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)c(O)c1,CHEMBL4540796,0
+Cc1ccc(C2=C(c3ccc(F)cc3)C(=O)OC2)cc1,CHEMBL3357099,0
+Cc1ccc(C2=C(c3ccc(F)cc3)COC2=O)cc1,CHEMBL3357083,0
+Cc1ccc(C2=C(c3ccc(Oc4ccc(F)cc4)cc3)C(=O)OC2)cc1,CHEMBL3357100,0
+Cc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)s1,CHEMBL3949047,0
+Cc1ccc(C2=C(c3cccc(F)c3)C(=O)OC2)cc1,CHEMBL3357098,0
+Cc1ccc(C2=C(c3cccc(F)c3)COC2=O)cc1,CHEMBL3357082,0
+Cc1ccc(C2=C(c3ccccc3F)C(=O)OC2)cc1,CHEMBL3357097,0
+Cc1ccc(C2=C(c3ccccc3F)COC2=O)cc1,CHEMBL3357081,0
+Cc1ccc(C2=C(c3ccnc(Cl)c3)C(=O)OC2)cc1,CHEMBL3357121,0
+Cc1ccc(C2=C(c3ccnc(F)c3)C(=O)OC2)cc1,CHEMBL3357122,0
+Cc1ccc(F)cc1C1=C(c2ccc(S(C)(=O)=O)cc2)OC(C)(C)C1=O,CHEMBL3980214,0
+Cc1ccc(Nc2c(C)cccc2F)c(CC(=O)O)c1,CHEMBL407108,0
+Cc1ccc(Nc2ccccc2)c(CC(=O)O)c1,CHEMBL261804,0
+Cc1cccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)n1,CHEMBL320961,0
+Cc1cccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)c1,CHEMBL42398,0
+Cc1cccc(C(C)C)c1Nc1ccccc1CC(=O)O,CHEMBL258969,0
+Cc1cccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC3(CCCCC3)C2=O)c1,CHEMBL166400,0
+Cc1cccc(F)c1Nc1ccccc1CC(=O)O,CHEMBL444900,0
+Cc1ccccc1-c1c(-c2ccc(S(C)(=O)=O)cc2)oc2ccccc2c1=O,CHEMBL336354,0
+Cc1ccccc1-c1nc(C(F)(F)F)cn1-c1ccc(S(C)(=O)=O)cc1,CHEMBL44466,0
+Cc1ccccc1-c1nc(C(F)(F)F)cn1-c1ccc(S(N)(=O)=O)cc1,CHEMBL294967,0
+Cc1ccccc1C1=C(c2ccc(S(C)(=O)=O)cc2)OC(C)(C)C1=O,CHEMBL295990,0
+Cc1cccnc1-c1nc(C(F)(F)F)cn1-c1ccc(S(C)(=O)=O)cc1,CHEMBL323277,0
+Cc1ccnc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)c1,CHEMBL108961,0
+Cc1ccsc1-c1nc(C(F)(F)F)cn1-c1ccc(S(C)(=O)=O)cc1,CHEMBL110876,0
+Cc1ccsc1/C=C/C(=O)c1ccccn1,CHEMBL86023,0
+Cc1cn(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)n1,CHEMBL43270,0
+Cc1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1,CHEMBL46761,0
+Cc1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2cccnc2)n1,CHEMBL110448,0
+Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccccc1,CHEMBL280573,0
+Cc1csc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)n1,CHEMBL109017,0
+Cc1nc(-c2ccccc2)ncc1/C=C1\C=C(CC(=O)O)c2cc(F)ccc21,CHEMBL2063531,0
+Cc1nc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)co1,CHEMBL419561,0
+Cc1nc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cs1,CHEMBL109143,0
+Cc1ncc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)s1,CHEMBL320926,0
+Cc1ncccc1-c1nc(C(F)(F)F)cn1-c1ccc(S(C)(=O)=O)cc1,CHEMBL110574,0
+Cc1ncccc1-c1nc(C(F)(F)F)cn1-c1ccc(S(N)(=O)=O)cc1,CHEMBL110145,0
+Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1,CHEMBL865,0
+Cc1sc2nc(SC(C(=O)O)c3ccccc3)n(N)c(=O)c2c1C,CHEMBL443172,0
+Clc1cc2c(cc1Cl)C(c1ccccc1)NC2c1ccccc1,CHEMBL143573,0
+Cn1c(-c2ccccc2)c2c(c1-c1ccccc1)CCCC2,CHEMBL445127,0
+Cn1cc(-c2c(-c3ccc(S(C)(=O)=O)cc3)oc3ccccc3c2=O)cn1,CHEMBL337487,0
+Cn1cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c2ccccc21,CHEMBL323954,0
+Cn1cc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)cn1,CHEMBL355073,0
+Cn1cc(C2=C(c3ccc(S(N)(=O)=O)cc3)OC(C)(C)C2=O)cn1,CHEMBL166706,0
+Fc1ccc(C2NC(c3ccc(F)cc3)c3ccccc32)cc1,CHEMBL343280,0
+N#Cc1cc2c(nc1N1CCC(Cc3ccccc3)CC1)sc1c(Cl)nnnc12,CHEMBL344716,0
+N#Cc1cc2c(nc1N1CCOCC1)sc1c(Cl)nnnc12,CHEMBL142904,0
+N#Cc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,CHEMBL281504,0
+N#Cc1ccc(/C=N/NC(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)cc1,CHEMBL4448450,0
+N#Cc1ccc(C2=C(c3cccc(F)c3)C(=O)OC2)cc1,CHEMBL3357111,0
+N#Cc1ccc(C2=C(c3ccnc(Cl)c3)C(=O)OC2)cc1,CHEMBL3357124,0
+N#Cc1ccc(C2=C(c3ccnc(F)c3)C(=O)OC2)cc1,CHEMBL3357123,0
+NS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccc(F)cc2)cc1,CHEMBL133065,0
+NS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccc3c(c2)OCO3)cc1,CHEMBL334335,0
+NS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccccc2)cc1,CHEMBL435189,0
+NS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccccc2F)cc1,CHEMBL132721,0
+NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccc(F)cc2)cc1,CHEMBL46623,0
+NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc(Br)c2)cc1,CHEMBL46584,0
+NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc(Cl)c2)cc1,CHEMBL298269,0
+NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc(F)c2)cc1,CHEMBL43672,0
+NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccccc2)cc1,CHEMBL296984,0
+NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccccc2F)cc1,CHEMBL44926,0
+NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccnc2)cc1,CHEMBL108452,0
+NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cncc(Br)c2)cc1,CHEMBL106023,0
+NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CO)cc2)cc1,CHEMBL745,0
+NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccn2)cc1,CHEMBL29075,0
+NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccnc2)cc1,CHEMBL406140,0
+NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccncc2)cc1,CHEMBL283425,0
+NS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(C(=O)O)cc2)cc1,CHEMBL440798,0
+NS(=O)(=O)c1ccc(-n2nc(CCC(=O)O)cc2-c2ccc(I)cc2)cc1,CHEMBL1672581,0
+NS(=O)(=O)c1ccc(-n2nc(CCC(=O)O)cc2-c2cccc(I)c2)cc1,CHEMBL1672580,0
+NS(=O)(=O)c1ccc(/C=C/c2ccco2)cc1,CHEMBL1288783,0
+NS(=O)(=O)c1ccc(/C=C/c2ccoc2)cc1,CHEMBL1288784,0
+NS(=O)(=O)c1ccc(OC(=O)c2c(-c3ccccc3)sc3c2CCCC3)cc1,CHEMBL4086580,0
+N[C@@H](Cc1ccc(OC(=O)c2c[nH]c3cc(Br)c(O)cc23)cc1)C(=O)O,CHEMBL1915724,0
+Nn1c(SC(C(=O)O)c2ccccc2)nc2ccc(Br)cc2c1=O,CHEMBL513096,0
+Nn1c(SC(C(=O)O)c2ccccc2)nc2ccccc2c1=O,CHEMBL460405,0
+Nn1c(SC(C(=O)O)c2ccccc2)nc2ccsc2c1=O,CHEMBL444943,0
+Nn1c(SC2CCCCC2)nc2sc(-c3ccccc3)cc2c1=O,CHEMBL518479,0
+O=C(/C=C/c1ccc(-c2ccccc2)cc1)c1ccccc1O,CHEMBL492738,0
+O=C(/C=C/c1ccc(Br)cc1)c1ccccc1O,CHEMBL89988,0
+O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1ccccc1O,CHEMBL492939,0
+O=C(/C=C/c1ccc(Cl)cc1)c1ccccc1O,CHEMBL241861,0
+O=C(/C=C/c1ccc(OC(F)(F)F)cc1)c1ccccc1O,CHEMBL492940,0
+O=C(/C=C/c1ccc2c(c1)OCO2)c1ccccc1O,CHEMBL244458,0
+O=C(/C=C/c1cccc(Br)c1)c1ccccc1O,CHEMBL492739,0
+O=C(/C=C/c1ccccc1)c1ccccc1O,CHEMBL32147,0
+O=C(/C=C/c1ccccc1)c1ccccn1,CHEMBL284742,0
+O=C(/C=C/c1ccco1)c1ccc(Cl)s1,CHEMBL86153,0
+O=C(/C=C/c1ccco1)c1ccco1,CHEMBL315017,0
+O=C(/C=C/c1ccco1)c1cccs1,CHEMBL87561,0
+O=C(/C=C/c1ccsc1)c1cccs1,CHEMBL314588,0
+O=C(CC1=C/C(=C\c2ccc(-c3ccccc3)cc2)c2ccc(F)cc21)NS(=O)(=O)C(F)(F)F,CHEMBL2063559,0
+O=C(COc1ccc(/C=C2\SC(=O)NC2=O)cc1)Nc1cc(Cl)cc(Cl)c1,CHEMBL1766980,0
+O=C(COc1ccc(/C=C2\SC(=O)NC2=O)cc1)Nc1cccc2ccccc12,CHEMBL1766995,0
+O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)NCCOc1ccc2ccc(=O)oc2c1,CHEMBL4103176,0
+O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)NCCOc1ccc2oc(=O)ccc2c1,CHEMBL4069089,0
+O=C(NCCc1c[nH]c2ccc(O)cc12)c1ccccc1Nc1ccccc1,CHEMBL4789910,0
+O=C(O)CC1=C/C(=C\c2ccc(-c3ccc(F)nc3)cc2)c2ccc(F)cc21,CHEMBL2063532,0
+O=C(O)CC1=C/C(=C\c2ccc(-c3ccccc3)cc2)c2ccc(F)cc21,CHEMBL457404,0
+O=C(O)CC1=C/C(=C\c2ccc(-c3ccccc3)nc2)c2ccc(F)cc21,CHEMBL2063528,0
+O=C(O)CC1=C/C(=C\c2ccc(Br)cc2)c2ccc(F)cc21,CHEMBL457853,0
+O=C(O)CC1=C/C(=C\c2ccc(C(=O)O)cc2)c2ccc(F)cc21,CHEMBL450921,0
+O=C(O)CC1=C/C(=C\c2ccc(C(F)(F)F)cc2)c2ccc(F)cc21,CHEMBL517909,0
+O=C(O)CC1=C/C(=C\c2ccc(F)c3ccccc23)c2ccc(F)cc21,CHEMBL457184,0
+O=C(O)CC1=C/C(=C\c2ccc(S(=O)(=O)C(F)(F)F)cc2)c2ccc(F)cc21,CHEMBL2063520,0
+O=C(O)CC1=C/C(=C\c2ccc(SC(F)(F)F)cc2)c2ccc(F)cc21,CHEMBL456768,0
+O=C(O)CC1=C/C(=C\c2ccc([S+]([O-])C(F)(F)F)cc2)c2ccc(F)cc21,CHEMBL2063519,0
+O=C(O)CC1=C/C(=C\c2ccc3c(c2)Cc2ccccc2-3)c2ccc(F)cc21,CHEMBL2063524,0
+O=C(O)CC1=C/C(=C\c2ccc3ccccc3c2)c2ccc(F)cc21,CHEMBL515823,0
+O=C(O)CC1=C/C(=C\c2ccc3cccnc3c2)c2ccc(F)cc21,CHEMBL2063522,0
+O=C(O)CC1=C/C(=C\c2ccc3cccnc3n2)c2ccc(F)cc21,CHEMBL2063523,0
+O=C(O)CC1=C/C(=C\c2ccc3nccnc3c2)c2ccc(F)cc21,CHEMBL456769,0
+O=C(O)CC1=C/C(=C\c2cccc(-c3ccc(F)cc3)n2)c2ccc(F)cc21,CHEMBL2063533,0
+O=C(O)CC1=C/C(=C\c2cccc(-c3ccc4c(c3)OCO4)n2)c2ccc(F)cc21,CHEMBL2063535,0
+O=C(O)CC1=C/C(=C\c2cccc(-c3cccs3)n2)c2ccc(F)cc21,CHEMBL2063537,0
+O=C(O)CC1=C/C(=C\c2cccc3ccccc23)c2ccc(F)cc21,CHEMBL515204,0
+O=C(O)CC1=C/C(=C\c2cccc3cccnc23)c2ccc(F)cc21,CHEMBL515831,0
+O=C(O)CC1=C/C(=C\c2ccccc2)c2ccc(F)cc21,CHEMBL455940,0
+O=C(O)CC1=C/C(=C\c2cnc(-c3ccccc3)nc2)c2ccc(F)cc21,CHEMBL2063529,0
+O=C(O)CC1=C/C(=C\c2cnc(C3CCCCC3)nc2)c2ccc(F)cc21,CHEMBL2063530,0
+O=C(O)Cc1ccccc1Nc1ccccc1,CHEMBL78188,0
+O=C(O)Cc1ccccc1Nc1ccccc1F,CHEMBL427739,0
+O=C(O)Cc1cn(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc12,CHEMBL2323488,0
+O=C(O)Cn1c(-c2ccccc2)c2c(c1-c1ccccc1)CCCC2,CHEMBL343716,0
+O=C(Oc1ccccc1)c1c(-c2ccccc2)sc2c1CCCC2,CHEMBL4097499,0
+O=C1OCC(c2ccc(C(F)(F)F)cc2)=C1c1cccc(F)c1,CHEMBL3357109,0
+O=C1OCC(c2ccc(Cl)cc2)=C1c1ccnc(Cl)c1,CHEMBL3357119,0
+O=C1OCC(c2ccc(Cl)cc2)=C1c1ccnc(F)c1,CHEMBL3357120,0
+O=C1OCC(c2ccc(F)cc2)=C1c1ccc(CO)cc1,CHEMBL3357085,0
+O=C1OCC(c2ccc(F)cc2)=C1c1ccc(Cl)cc1,CHEMBL3357092,0
+O=C1OCC(c2ccc(F)cc2)=C1c1ccc(O)cc1,CHEMBL3357086,0
+O=C1OCC(c2ccc(F)cc2)=C1c1ccccc1,CHEMBL3357080,0
+O=C1OCC(c2ccc(O)cc2)=C1c1cccc(F)c1,CHEMBL3357114,0
+O=C1OCC(c2cccc(F)c2)=C1c1ccccc1,CHEMBL3357079,0
+O=C1OCC(c2ccccc2)=C1c1ccc(F)cc1,CHEMBL3357095,0
+O=C1OCC(c2ccccc2)=C1c1ccc(Oc2ccc(F)cc2)cc1,CHEMBL3357096,0
+O=C1OCC(c2ccccc2)=C1c1cccc(F)c1,CHEMBL3357094,0
+O=C1OCC(c2ccccc2)=C1c1ccccc1,CHEMBL1470821,0
+O=C1OCC(c2ccccc2)=C1c1ccccc1F,CHEMBL3357093,0
+O=C1OCC(c2ccccc2F)=C1c1ccc(Br)cc1,CHEMBL3357089,0
+O=C1OCC(c2ccccc2F)=C1c1ccc(CO)cc1,CHEMBL3357084,0
+O=C1OCC(c2ccccc2F)=C1c1ccc(Cl)cc1,CHEMBL3357091,0
+O=C1OCC(c2ccccc2F)=C1c1ccccc1,CHEMBL3357078,0
+O=[N+]([O-])c1ccc2c(c1)S(c1ccc(Br)cc1)=NS2(=O)=O,CHEMBL602247,0
+O=c1cc(-c2ccc(Cl)c(Cl)c2)oc2cc(O)ccc12,CHEMBL16500,0
+O=c1cc(-c2ccc(Cl)c(Cl)c2)oc2cccc(O)c12,CHEMBL16788,0
+O=c1cc(-c2ccc(Cl)c(Cl)c2)oc2ccccc12,CHEMBL16730,0
+O=c1cc(-c2ccc(Cl)cc2)oc2cc(O)ccc12,CHEMBL16459,0
+O=c1cc(-c2ccc(Cl)cc2)oc2cccc(O)c12,CHEMBL274471,0
+O=c1cc(-c2ccc(Cl)cc2)oc2ccccc12,CHEMBL16783,0
+O=c1cc(-c2ccccc2)oc2c(-c3cccnc3)c(O)cc(O)c12,CHEMBL1828943,0
+O=c1cc(-c2ccccc2)oc2c(-c3ccncc3)c(O)cc(O)c12,CHEMBL1828944,0
+O=c1cc(-c2ccccc2)oc2c(-c3ccoc3)c(O)cc(O)c12,CHEMBL1828941,0
+O=c1cc(-c2ccccc2)oc2c(-c3ccsc3)c(O)cc(O)c12,CHEMBL1828942,0
+O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,CHEMBL117,0
+O=c1cc(-c2ccccc2)oc2cc(O)ccc12,CHEMBL276915,0
+O=c1cc(-c2ccccc2)oc2cccc(O)c12,CHEMBL16807,0
+O=c1cc(-c2ccccc2)oc2ccccc12,CHEMBL275638,0
+c1cc(-c2[nH]c(-c3ccncc3)c3c2C2CCC3C2)ccn1,CHEMBL544620,0
+c1ccc(-c2[nH]c(-c3ccccc3)c3c2CNC3)cc1,CHEMBL554786,0
+c1ccc(CN2Cc3c(-c4ccccc4)[nH]c(-c4ccccc4)c3C2)cc1,CHEMBL140206,0
+c1cn(-c2ccc(-c3[nH]c(-c4ccc(-n5ccnc5)cc4)c4c3CCCC4)cc2)cn1,CHEMBL552904,0

topu-lbvs-full/pgh2/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "pgh2",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:44.195631",
+  "n_actives_total": 447,
+  "n_inactives_raw": 4470,
+  "n_inactives_working": 4470,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 379,
+  "train_inactives": 3790,
+  "train_total": 4169,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8478747203579419,
+  "val_actives": 68,
+  "val_inactives": 680,
+  "val_total": 748,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15212527964205816,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 15,
+  "test_inactives": 600,
+  "test_total": 615,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL4321_final_ecfp4.npz",
+  "topu_npz": "CHEMBL4321_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/pgh2/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "pgh2",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:47.355206",
+  "n_actives_total": 447,
+  "n_inactives_raw": 4470,
+  "n_inactives_working": 4470,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 379,
+  "train_inactives": 3790,
+  "train_total": 4169,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8478747203579419,
+  "val_actives": 68,
+  "val_inactives": 680,
+  "val_total": 748,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15212527964205816,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 15,
+  "test_inactives": 600,
+  "test_total": 615,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL4321_final_ecfp4.npz",
+  "topu_npz": "CHEMBL4321_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/pgh2/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "pgh2",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:49.553357",
+  "n_actives_total": 447,
+  "n_inactives_raw": 4470,
+  "n_inactives_working": 4470,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 379,
+  "train_inactives": 3790,
+  "train_total": 4169,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8478747203579419,
+  "val_actives": 68,
+  "val_inactives": 680,
+  "val_total": 748,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15212527964205816,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 15,
+  "test_inactives": 600,
+  "test_total": 615,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL4321_final_ecfp4.npz",
+  "topu_npz": "CHEMBL4321_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/plk1/splits/seed_2026/split_info.json

@@ -0,0 +1,32 @@
+{
+  "target": "plk1",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:44.257105",
+  "n_actives_total": 1186,
+  "n_inactives_raw": 23307,
+  "n_inactives_working": 11860,
+  "inactive_capped": true,
+  "raw_ratio": 19.65177065767285,
+  "train_actives": 1008,
+  "train_inactives": 10080,
+  "train_total": 11088,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8499156829679595,
+  "val_actives": 178,
+  "val_inactives": 1780,
+  "val_total": 1958,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15008431703204048,
+  "warnings": [
+    "CAPPED: 23307 -> 11860 inactives"
+  ],
+  "n_warnings": 1,
+  "test_actives": 66,
+  "test_inactives": 2640,
+  "test_total": 2706,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL3024_final_ecfp4.npz",
+  "topu_npz": "CHEMBL3024_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/plk1/splits/seed_2027/split_info.json

@@ -0,0 +1,32 @@
+{
+  "target": "plk1",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:47.374307",
+  "n_actives_total": 1186,
+  "n_inactives_raw": 23307,
+  "n_inactives_working": 11860,
+  "inactive_capped": true,
+  "raw_ratio": 19.65177065767285,
+  "train_actives": 1008,
+  "train_inactives": 10080,
+  "train_total": 11088,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8499156829679595,
+  "val_actives": 178,
+  "val_inactives": 1780,
+  "val_total": 1958,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15008431703204048,
+  "warnings": [
+    "CAPPED: 23307 -> 11860 inactives"
+  ],
+  "n_warnings": 1,
+  "test_actives": 66,
+  "test_inactives": 2640,
+  "test_total": 2706,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL3024_final_ecfp4.npz",
+  "topu_npz": "CHEMBL3024_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/plk1/splits/seed_2028/split_info.json

@@ -0,0 +1,32 @@
+{
+  "target": "plk1",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:49.569543",
+  "n_actives_total": 1186,
+  "n_inactives_raw": 23307,
+  "n_inactives_working": 11860,
+  "inactive_capped": true,
+  "raw_ratio": 19.65177065767285,
+  "train_actives": 1008,
+  "train_inactives": 10080,
+  "train_total": 11088,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8499156829679595,
+  "val_actives": 178,
+  "val_inactives": 1780,
+  "val_total": 1958,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15008431703204048,
+  "warnings": [
+    "CAPPED: 23307 -> 11860 inactives"
+  ],
+  "n_warnings": 1,
+  "test_actives": 66,
+  "test_inactives": 2640,
+  "test_total": 2706,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL3024_final_ecfp4.npz",
+  "topu_npz": "CHEMBL3024_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

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

@@ -0,0 +1,30 @@
+{
+  "target": "ppara",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:44.322024",
+  "n_actives_total": 2519,
+  "n_inactives_raw": 25190,
+  "n_inactives_working": 25190,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 2141,
+  "train_inactives": 21410,
+  "train_total": 23551,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8499404525605398,
+  "val_actives": 378,
+  "val_inactives": 3780,
+  "val_total": 4158,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.1500595474394601,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 40,
+  "test_inactives": 1600,
+  "test_total": 1640,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL239_final_ecfp4.npz",
+  "topu_npz": "CHEMBL239_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

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

@@ -0,0 +1,30 @@
+{
+  "target": "ppara",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:47.393762",
+  "n_actives_total": 2519,
+  "n_inactives_raw": 25190,
+  "n_inactives_working": 25190,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 2141,
+  "train_inactives": 21410,
+  "train_total": 23551,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8499404525605398,
+  "val_actives": 378,
+  "val_inactives": 3780,
+  "val_total": 4158,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.1500595474394601,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 40,
+  "test_inactives": 1600,
+  "test_total": 1640,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL239_final_ecfp4.npz",
+  "topu_npz": "CHEMBL239_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

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

@@ -0,0 +1,30 @@
+{
+  "target": "ppara",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:49.588305",
+  "n_actives_total": 2519,
+  "n_inactives_raw": 25190,
+  "n_inactives_working": 25190,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 2141,
+  "train_inactives": 21410,
+  "train_total": 23551,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8499404525605398,
+  "val_actives": 378,
+  "val_inactives": 3780,
+  "val_total": 4158,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.1500595474394601,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 40,
+  "test_inactives": 1600,
+  "test_total": 1640,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL239_final_ecfp4.npz",
+  "topu_npz": "CHEMBL239_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/ppard/CHEMBL3979_topUnbiased.csv

@@ -0,0 +1,1436 @@
+smiles,ID,is_active
+C/C=C\CC/C=C/C=C/C(=O)NCC(C)C,CHEMBL2011544,1
+C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1,CHEMBL180920,1
+CC(=O)NC(C)c1nc(-c2ccc(Oc3ccccc3)cc2)no1,CHEMBL3981588,1
+CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(C)(C)C)cc2)c1)C(=O)O,CHEMBL271877,1
+CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccc(F)cc3o2)c1)C(=O)O,CHEMBL248527,1
+CCCCCC/C=C\CCCCCCCC(=O)O,CHEMBL453509,1
+CCCCCCCCCCCCCCC(Br)C(=O)O,CHEMBL118417,1
+CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc(/C(CC)=N/O)c1O,CHEMBL23874,1
+CCCc1cc(-c2ccccc2)ccc1OCCCOc1cccc([C@@H]2OC(=O)NC2=O)c1,CHEMBL2037082,1
+CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(CC2CCCCC2)c1=O,CHEMBL149438,1
+CCOP(=O)(O)CCO,CHEMBL3785872,1
+CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O,CHEMBL484962,1
+CCO[C@H](Cc1ccc(OC/C=C/C#Cc2ccccc2)cc1)C(=O)O,CHEMBL2112051,1
+CCOc1ccc(C)c(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)c1,CHEMBL5171641,1
+CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Cl)cc3Cl)cc2O1,CHEMBL435343,1
+CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,CHEMBL121,1
+CN1CCN(c2ccc(/C=C(\C#N)c3ccccc3Br)cc2)CC1,CHEMBL2030550,1
+COC(=O)C(Cc1ccc(OCCOc2ccc3ccccc3c2)cc1)C(=O)O,CHEMBL331388,1
+COC(=O)Cc1ccc(OCc2oc(-c3ccccc3OC)nc2C)cc1,CHEMBL4210210,1
+COc1ccc(/C=C/c2cc(OC)cc(OCc3ccc(OCC(=O)O)c(C)c3)c2)cc1,CHEMBL5201581,1
+COc1ccc(CC(C)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1,CHEMBL120456,1
+C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)cc2O1,CHEMBL360992,1
+Cc1cc(CN2C(=O)CN(c3ccccc3)C2=O)cc(C)c1OC(C)(C)C(=O)O,CHEMBL5408588,1
+Cc1cc(CNC(=O)c2cc(-c3ccc(CC(C)C)cc3)nn2C)ccc1OC(C)(C)C(=O)O,CHEMBL455158,1
+Cc1ccc(COc2cccc(OCCCOc3ccc4[nH]cc(CC(=O)O)c4c3)c2)cc1,CHEMBL3597400,1
+Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C,CHEMBL295416,1
+Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNC(=O)c1ccc(OC(C)(C)C(=O)O)cc1,CHEMBL221146,1
+Cc1nc(-c2cccc(Cl)c2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1,CHEMBL1934481,1
+Cc1nc2ccc(S(=O)(=O)n3c(CCCC(=O)O)cc4cc(Cl)ccc43)cc2s1,CHEMBL4072143,1
+O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc2c(c1)CCCC2,CHEMBL3740369,1
+O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,CHEMBL522619,1
+O=C(O)Cc1csc2cc(OCc3cc(-c4ccc(Cl)cc4)on3)ccc12,CHEMBL233978,1
+O=C(O)c1cccc(NC(=O)c2ccc(Cl)cc2NC(=O)c2ccc(C(F)(F)F)cc2)c1,CHEMBL3393178,1
+O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3ccccc3Cl)nc(Cl)nc21,CHEMBL227279,1
+O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1Cn1cnc2c(NCc3ccc(I)cc3)nc(Cl)nc21,CHEMBL5414029,1
+Brc1ccccc1,CHEMBL16068,0
+C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1,CHEMBL1416084,0
+C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C,CHEMBL1479,0
+C(=NC1CCCCC1)=NC1CCCCC1,CHEMBL162598,0
+C/C(=C/C(=O)c1ccccc1)N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O,CHEMBL410478,0
+C/C(=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)C(=O)O,CHEMBL4593987,0
+C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(C(F)(F)F)cc1,CHEMBL591534,0
+C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(C)c(C)c1,CHEMBL592236,0
+C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(C)cc1,CHEMBL606462,0
+C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(F)cc1,CHEMBL591055,0
+C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1,CHEMBL591539,0
+C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc2c(c1)CCCC2,CHEMBL592234,0
+C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc2ccccc2c1,CHEMBL589256,0
+C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccccc1,CHEMBL590341,0
+C/C(=N\OCCOc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1)c1ccc(C(F)(F)F)cc1,CHEMBL1643457,0
+C/C(=N\OCCOc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1)c1ccc(C)cc1,CHEMBL1643452,0
+C/C(=N\OCCOc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1)c1ccc(F)cc1,CHEMBL1643456,0
+C/C(=N\OCCOc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1)c1ccc(OC(F)(F)F)cc1,CHEMBL1643680,0
+C/C(=N\OCCOc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1)c1ccc(S(C)(=O)=O)cc1,CHEMBL1643455,0
+C/C(=N\OCCOc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1)c1ccc2c(c1)CCCC2,CHEMBL1643681,0
+C/C(=N\OCCOc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1)c1ccc2ccccc2c1,CHEMBL1643682,0
+C/C(=N\OCCOc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1)c1ccccc1,CHEMBL1643451,0
+C/C(=N\OCCOc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1)c1cccnc1,CHEMBL1643683,0
+C/C(=N\OCc1nc(-c2ccc(C)cc2)oc1C)c1ccc(OCC(=O)O)cc1,CHEMBL1644311,0
+C/C(=N\OCc1nc(-c2ccccc2)oc1C)c1ccc(OCC(=O)O)cc1,CHEMBL1644306,0
+C/C(=N\OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C)c1ccc(OCC(=O)O)cc1,CHEMBL1644300,0
+C/C=C/c1ccc2c(c1)OCO2,CHEMBL487603,0
+C/C=C1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,CHEMBL402063,0
+C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,CHEMBL410683,0
+C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1,CHEMBL429023,0
+C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,CHEMBL456,0
+C=C(CNc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1,CHEMBL469534,0
+C=C(CO)[C@@H]1CC=C2C[C@@H](O)[C@H](O)[C@@H](C)[C@]2(C)C1,CHEMBL4560899,0
+C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)C[C@H](O)C[C@@H]1C,CHEMBL4466509,0
+C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=C[C@@H]2O)C=C[C@@H](O)[C@@H]1C,CHEMBL4546094,0
+C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=C[C@@H]2O)[C@H](O)CC[C@@H]1C,CHEMBL4435919,0
+C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=C[C@@H]2OC(C)=O)C=C[C@@H](O)[C@@H]1C,CHEMBL4540025,0
+C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=C[C@@H]2OC(C)=O)CC[C@@H](O)[C@@H]1C,CHEMBL4473917,0
+C=C(CO)[C@H]1CC=C2CC[C@@H](O)[C@H](C)[C@@]2(C)C1,CHEMBL4459695,0
+C=C(CO)[C@H]1C[C@@]2(C)C(=C[C@@H]1O)C[C@H](O)C[C@@H]2C,CHEMBL4437844,0
+C=C(CO)[C@]12O[C@H]1[C@]1(C)C(=C[C@H]2OC(C)=O)CCC[C@H]1C,CHEMBL4555929,0
+C=C(CO)c1ccc([C@@H](C)C[C@@H](O)CO)c(C)c1,CHEMBL4549663,0
+C=C(CO)c1ccc([C@@H](O)[C@H](O)/C=C/C)c(C)c1,CHEMBL4584238,0
+C=C(CO)c1ccc2c(c1C)[C@@H](C)C[C@H](O)C2=O,CHEMBL4467778,0
+C=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C(F)(F)F)c1,CHEMBL470561,0
+C=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(OC)c1,CHEMBL512867,0
+C=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)cc1Cl,CHEMBL516960,0
+C=C(COc1ccc(Cl)c(C(F)(F)F)c1)CSc1ccc(OCC(=O)O)c(C)c1,CHEMBL512715,0
+C=C1C(CCl)(CCl)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl,CHEMBL1566504,0
+C=C1CC/C=C/CC[C@@H]2[C@@H]1CC2(C)C,CHEMBL3360190,0
+C=CC(=O)NCNC(=O)C=C,CHEMBL1401480,0
+C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C,CHEMBL1886556,0
+C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C,CHEMBL1602699,0
+C=CC(=O)OCCCCCCOC(=O)C=C,CHEMBL1530684,0
+C=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COCCOC(=O)C=C,CHEMBL1475714,0
+C=CC(=O)OCCOCCOC(=O)C=C,CHEMBL1496957,0
+C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,CHEMBL1492729,0
+C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,CHEMBL1872535,0
+C=CCOc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12,CHEMBL5276867,0
+C=CCOc1ccc(-c2cc(C(=O)NCc3ccc(OC(C)(C)C(=O)O)c(C)c3)nn2C)cc1,CHEMBL473300,0
+C=CCc1cc(OC)c2c(c1)OCO2,CHEMBL481044,0
+C=CCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1-c1ccc(C(C)(C)C)cc1,CHEMBL516964,0
+C=C[C@@]1(C)C=C2CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1,CHEMBL1410398,0
+C=C[C@]1(C)C=C2CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2CC1,CHEMBL1735595,0
+C=Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(Cc3ccc(C)cc3)c2=O)cc1,CHEMBL4847989,0
+CC#C[C@@H](CC(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1,CHEMBL5440386,0
+CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CC(=O)c3ccccc3O4)cc2)cc1,CHEMBL4799453,0
+CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(C)c3ccc(OC)cc34)cc2)cc1,CHEMBL4784555,0
+CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(C)c3ccccc34)cc2)cc1,CHEMBL4780641,0
+CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4c(C)cc(OCCCS(C)(=O)=O)cc4C)nn3c2)cc1,CHEMBL4075819,0
+CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4c(C)cccc4C)nn3c2)cc1,CHEMBL3927519,0
+CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(C#N)cc4)nn3c2)cc1,CHEMBL4059614,0
+CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(C(C)C)cc4)nn3c2)cc1,CHEMBL4082711,0
+CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(OC(F)F)cc4)nn3c2)cc1,CHEMBL4097527,0
+CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(OCCC(C)(C)O)cc4)nn3c2)cc1,CHEMBL4101472,0
+CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(OCCOC)cc4)nn3c2)cc1,CHEMBL4077366,0
+CC#C[C@@H](CC(=O)O)c1ccc(OCc2cnc(CN3CCC4(C=Cc5ccccc54)CC3)s2)cc1,CHEMBL4790921,0
+CC#C[C@@H](CC(=O)O)c1ccc(OCc2ncc(CN3CCC4(C=Cc5ccccc54)CC3)s2)cc1,CHEMBL4795763,0
+CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,CHEMBL1276308,0
+CC#Cc1nc(NCc2cccc(Br)c2)c2ncn(C[C@@H]3SC[C@@H](O)[C@H]3O)c2n1,CHEMBL4760772,0
+CC#Cc1nc(NCc2cccc(Cl)c2)c2ncn(C[C@@H]3SC[C@@H](O)[C@H]3O)c2n1,CHEMBL4784529,0
+CC#Cc1nc(NCc2cccc(F)c2)c2ncn(C[C@@H]3SC[C@@H](O)[C@H]3O)c2n1,CHEMBL4756797,0
+CC#Cc1nc(NCc2cccc(I)c2)c2ncn(C[C@@H]3SC[C@@H](O)[C@H]3O)c2n1,CHEMBL4740559,0
+CC(=O)/C=C(\C)NC(Cc1ccc(OCCOc2ccc(/C=C/c3ccccc3)cc2)cc1)C(=O)O,CHEMBL3355871,0
+CC(=O)CC(=O)Nc1ccc(C)cc1C,CHEMBL1877137,0
+CC(=O)CC(=O)Nc1ccccc1C,CHEMBL1893178,0
+CC(=O)N(C)Cc1nc(-c2ccc(Oc3ccc(OCc4ccccc4)cc3)cc2)no1,CHEMBL4446633,0
+CC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)C1,CHEMBL3774855,0
+CC(=O)NC(C)(C)c1nc(-c2ccc(Oc3ccc(OCc4ccccc4)cc3)cc2)no1,CHEMBL4563676,0
+CC(=O)NC(C)C#Cc1ccc(Oc2ccc(OC(C)C)cc2)cc1,CHEMBL212460,0
+CC(=O)NC(C)c1nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)no1,CHEMBL3956793,0
+CC(=O)NC(C)c1nc(-c2ccc(Oc3ccc(OC(C)C)cc3)cc2)no1,CHEMBL3901560,0
+CC(=O)NC(C)c1nc(-c2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)no1,CHEMBL3911590,0
+CC(=O)NC(C)c1nc(-c2ccc3[nH]c(Oc4ccccc4)nc3c2)no1,CHEMBL3948139,0
+CC(=O)NC(CSCc1ccc(C(=O)c2ccccc2)cc1)C(=O)O,CHEMBL5190696,0
+CC(=O)NCc1ccc2[nH]c(Oc3ccc(OC(C)C)cc3)nc2c1,CHEMBL3936292,0
+CC(=O)NCc1nc(-c2ccc(Oc3ccc(O)cc3)cc2)no1,CHEMBL3973574,0
+CC(=O)NCc1nc(-c2ccc(Oc3ccc(OC(C)C)cc3)cc2)no1,CHEMBL3930369,0
+CC(=O)NCc1nc(-c2ccc(Oc3ccc(OCc4ccccc4)cc3)cc2)no1,CHEMBL4591158,0
+CC(=O)NCc1nc(-c2ccc(Oc3ccccc3)cc2)no1,CHEMBL3893609,0
+CC(=O)NCc1nc(-c2ccc3[nH]c(Oc4ccc(OC(C)C)cc4)nc3c2)no1,CHEMBL3968896,0
+CC(=O)N[C@@H](C)CCc1ccc(Oc2ccc(OC(C)C)nc2)cc1,CHEMBL1630715,0
+CC(=O)N[C@@H](C)c1nc(-c2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)no1,CHEMBL3965346,0
+CC(=O)N[C@H](C)c1nc(-c2ccc(OCCc3ccc(OS(C)(=O)=O)cc3)cc2)no1,CHEMBL4090873,0
+CC(=O)N[C@H](C)c1nc(-c2ccc(Oc3ccc(OCc4ccccc4)cc3)cc2)no1,CHEMBL4576159,0
+CC(=O)N[C@H](C)c1nc(-c2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)no1,CHEMBL3941344,0
+CC(=O)N[C@H](C)c1nc(-c2ccc(Oc3ccccc3)cc2)no1,CHEMBL3932265,0
+CC(=O)Nc1ccc(C(=O)CCl)cc1,CHEMBL1408847,0
+CC(=O)OC1CC(C)OC(C)O1,CHEMBL1484947,0
+CC(=O)OCc1ccc2c(c1)OCO2,CHEMBL1366925,0
+CC(=O)OCc1ccccc1,CHEMBL1233714,0
+CC(=O)O[C@@H]1CC(C)=C2[C@H]1[C@H](C)CC[C@H]2/C=C(\C)C(=O)O,CHEMBL1401208,0
+CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C,CHEMBL139835,0
+CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,CHEMBL717,0
+CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,CHEMBL1401,0
+CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12,CHEMBL1393,0
+CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,CHEMBL103,0
+CC(=O)[C@H]1[C@H](C#N)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,CHEMBL1400945,0
+CC(=O)c1ccc(OCCCOc2ccc(OCC(=O)O)cc2)cc1,CHEMBL213411,0
+CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1,CHEMBL520897,0
+CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O,CHEMBL1369243,0
+CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1,CHEMBL135386,0
+CC(C)(C)C(O)C(Oc1ccc(-c2ccccc2)cc1)n1cncn1,CHEMBL1566634,0
+CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1,CHEMBL1886986,0
+CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,CHEMBL282042,0
+CC(C)(C)OC(=O)NC(COCc1ccc(-c2ccccc2)cc1)C(=O)O,CHEMBL5194570,0
+CC(C)(C)OC(=O)NC(COCc1ccc(C(=O)c2ccccc2)cc1)C(=O)O,CHEMBL5199782,0
+CC(C)(C)OC(=O)NC(COCc1ccc(Cc2ccccc2)cc1)C(=O)O,CHEMBL5186824,0
+CC(C)(C)OC(=O)NC(CSCc1ccc(-c2ccccc2)cc1)C(=O)O,CHEMBL5203327,0
+CC(C)(C)OC(=O)NC(CSCc1ccc(C(=O)c2ccc(C(F)(F)F)cc2)cc1)C(=O)O,CHEMBL5191536,0
+CC(C)(C)OC(=O)NC(CSCc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O,CHEMBL5204992,0
+CC(C)(C)OC(=O)NC(CSCc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)O,CHEMBL5194126,0
+CC(C)(C)OC(=O)NC(CSCc1ccc(C(=O)c2ccccc2)cc1)C(=O)O,CHEMBL1967191,0
+CC(C)(C)OC(=O)NC(CSCc1ccc(Cc2ccccc2)cc1)C(=O)O,CHEMBL5207071,0
+CC(C)(C)OC(=O)NC(CSCc1ccccc1)C(=O)O,CHEMBL5196830,0
+CC(C)(C)OC(=O)N[C@@H](CSCc1ccc(C(=O)c2ccccc2)cc1)C(=O)O,CHEMBL5195064,0
+CC(C)(C)OC(=O)N[C@H](CSCc1ccc(C(=O)c2ccccc2)cc1)C(=O)O,CHEMBL5171340,0
+CC(C)(C)[C@@]1(C(=O)O)Cc2cc(OCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1,CHEMBL191489,0
+CC(C)(C)[C@H](O)[C@H](Cc1ccc(Cl)cc1)n1cncn1,CHEMBL1897373,0
+CC(C)(C)c1cc(O)ccc1O,CHEMBL242080,0
+CC(C)(C)c1ccc(-n2cnc3c(NC(=O)Cc4ccc(C(=O)O)cc4)cccc32)cc1,CHEMBL5290209,0
+CC(C)(C)c1ccc(C(=O)NCc2ccc(NS(C)(=O)=O)cc2Cl)cc1,CHEMBL4066332,0
+CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)Nc2cccc(C(=O)O)c2)cc1,CHEMBL3335667,0
+CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2cccc(C(=O)O)c2)cc1,CHEMBL3335666,0
+CC(C)(C)c1ccc(C(=O)Nc2cccc(Cl)c2C(=O)Nc2cccc(C(=O)O)c2)cc1,CHEMBL3335664,0
+CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)NCCCC(=O)O)cc1,CHEMBL3262947,0
+CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cc(C(=O)O)ccc2Cl)cc1,CHEMBL3335659,0
+CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cc(C(=O)O)ccc2F)cc1,CHEMBL3335658,0
+CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)c(C(=O)O)c2)cc1,CHEMBL3335663,0
+CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)c(C(=O)O)c2)cc1,CHEMBL3335662,0
+CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C#N)c2)cc1,CHEMBL3335646,0
+CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C(=O)O)c2)cc1,CHEMBL3335622,0
+CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C(N)=O)c2)cc1,CHEMBL3335650,0
+CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(CCC(=O)O)c2)cc1,CHEMBL3335654,0
+CC(C)(C)c1ccc(COc2cccc(C(=O)O)c2)cc1,CHEMBL5405485,0
+CC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2Cl)cc1,CHEMBL225963,0
+CC(C)(C)c1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1,CHEMBL426592,0
+CC(C)(CCCOc1ccc(/C=C/c2ccc(C#N)cc2)cc1)C(=O)O,CHEMBL3751969,0
+CC(C)(CCCOc1ccc(/C=C/c2ccc(N)cc2)cc1)C(=O)O,CHEMBL3754669,0
+CC(C)(CCCOc1ccc(/C=C/c2ccccc2)cc1)C(=O)O,CHEMBL1828826,0
+CC(C)(CCCOc1ccc(/C=C/c2ccccc2)cc1Cl)C(=O)O,CHEMBL3753819,0
+CC(C)(CCCOc1ccc(/C=C/c2ccncc2)cc1)C(=O)O,CHEMBL3751930,0
+CC(C)(CCCOc1ccc(/C=C/c2ccsc2)cc1)C(=O)O,CHEMBL3752940,0
+CC(C)(CCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1)C(=O)O,CHEMBL4103575,0
+CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,CHEMBL491,0
+CC(C)(O)C1=C[C@@H](O)[C@@](C)(O)CC1,CHEMBL2011541,0
+CC(C)(O)c1ccc(NC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)c(F)cc2Cl)cc1,CHEMBL5286386,0
+CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O,CHEMBL981,0
+CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O,CHEMBL557555,0
+CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,CHEMBL264374,0
+CC(C)(Oc1ccc(CN(CCOc2ccccc2)c2nc3ccccc3o2)cc1)C(=O)O,CHEMBL247918,0
+CC(C)(Oc1ccc(CNC(=O)c2cnc(-c3ccccc3)s2)cc1)C(=O)O,CHEMBL218784,0
+CC(C)(Oc1ccc(OCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O,CHEMBL203940,0
+CC(C)(Oc1cccc(CCN(CCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O,CHEMBL248117,0
+CC(C)(Oc1cccc(CN(CCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O,CHEMBL247919,0
+CC(C)(Oc1ccccc1CN(CCOc1ccccc1)c1nc2ccccc2o1)C(=O)O,CHEMBL247917,0
+CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1,CHEMBL258558,0
+CC(C)(c1ccccc1)c1ccc(O)cc1,CHEMBL194805,0
+CC(C)=C1CCC(C)CC1=O,CHEMBL1898498,0
+CC(C)=CCC/C(C)=C/CO,CHEMBL25719,0
+CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,CHEMBL806,0
+CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O,CHEMBL1447880,0
+CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1,CHEMBL71893,0
+CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1,CHEMBL1558796,0
+CC(C)CCOC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1,CHEMBL1087588,0
+CC(C)CCS(=O)(=O)NC(=O)/C=C/c1cc(OC(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl,CHEMBL1933842,0
+CC(C)COc1ccc(Cl)cc1-c1ccccc1-c1cccc(C(=O)O)n1,CHEMBL467510,0
+CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,CHEMBL149394,0
+CC(C)N(C(=O)CCl)c1ccccc1,CHEMBL1394829,0
+CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C,CHEMBL1884767,0
+CC(C)N(Cc1ccc(CCC(=O)O)cc1)C(=O)c1cccc(CNC(=O)c2ccccc2)c1,CHEMBL2403499,0
+CC(C)N1C(=O)N(c2ccccc2)CS/C1=N\C(C)(C)C,CHEMBL1891512,0
+CC(C)NC(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,CHEMBL1862887,0
+CC(C)Nc1ccc(Nc2ccccc2)cc1,CHEMBL1449018,0
+CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c1ccc(Br)cc1,CHEMBL1867780,0
+CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21,CHEMBL454138,0
+CC(C)OC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1,CHEMBL1087583,0
+CC(C)OC(Cc1ccc(OCCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1)C(=O)O,CHEMBL80979,0
+CC(C)OC(Cc1ccc(OCCc2noc(-c3ccc(Cl)cc3)n2)cc1)C(=O)O,CHEMBL305854,0
+CC(C)OC(Cc1ccc(OCCc2noc(-c3ccc(F)cc3)n2)cc1)C(=O)O,CHEMBL262981,0
+CC(C)OC(Cc1ccc(OCCc2noc(-c3ccccc3)n2)cc1)C(=O)O,CHEMBL77040,0
+CC(C)OC(Cc1ccc(OCc2noc(C3CCCCC3)n2)cc1)C(=O)O,CHEMBL78476,0
+CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,CHEMBL1895252,0
+CC(C)Oc1cc(CCC(=O)NS(=O)(=O)C2CCCCC2)n(Cc2ccc(Cl)cc2Cl)n1,CHEMBL1933826,0
+CC(C)Oc1cc(CCC(=O)NS(=O)(=O)c2ccccc2)n(Cc2ccc(Cl)cc2Cl)n1,CHEMBL1933827,0
+CC(C)[C@@]1(C(=O)O)Cc2cc(OCCCOc3cc(C(F)(F)F)ccc3Cl)ccc2O1,CHEMBL426269,0
+CC(C)[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1,CHEMBL366145,0
+CC(C)[C@@]1(C(=O)O)Cc2cc(OCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1,CHEMBL363006,0
+CC(C)[C@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1,CHEMBL192791,0
+CC(C)c1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1,CHEMBL178309,0
+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(CN1c2ccccc2Sc2ccccc21)N(C)C,CHEMBL1200750,0
+CC(COc1ccccc1)N(CCCl)Cc1ccccc1,CHEMBL1200787,0
+CC(Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)O,CHEMBL3764795,0
+CC(N)c1nc(-c2ccc(Oc3ccc(OCc4ccccc4)cc3)cc2)no1,CHEMBL4445468,0
+CC(Oc1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1)C(=O)O,CHEMBL3818601,0
+CC(Oc1ccc(CNC(=O)Nc2ccc(Cl)cc2)cc1)C(=O)O,CHEMBL3818059,0
+CC(Oc1ccc(Cc2ccc(OCc3coc(-c4ccccc4)n3)cc2)cc1)C(=O)O,CHEMBL4064900,0
+CC(Oc1ccc(Cl)cc1Cl)C(=O)O,CHEMBL573221,0
+CC(SCc1ccccc1)C(NC(=O)c1ccccc1)C(=O)O,CHEMBL5207420,0
+CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1,CHEMBL491936,0
+CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1,CHEMBL411,0
+CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,CHEMBL489,0
+CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,CHEMBL786,0
+CC/C(=C\c1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)O,CHEMBL3764848,0
+CC/C(=C\c1ccc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)cc1)C(=O)O,CHEMBL3818149,0
+CC/C(=N\OCc1nc(-c2ccc(C)cc2)oc1C)c1ccc(OCC(=O)O)c(C)c1,CHEMBL1644312,0
+CC/C(=N\OCc1nc(-c2ccc(C)cc2)oc1C)c1ccc(OCC(=O)O)cc1,CHEMBL1644313,0
+CC/C(=N\OCc1nc(-c2ccccc2)oc1C)c1ccc(OCC(=O)O)c(C)c1,CHEMBL1644307,0
+CC/C(=N\OCc1nc(-c2ccccc2)oc1C)c1ccc(OCC(=O)O)cc1,CHEMBL1644308,0
+CC/C(=N\OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C)c1ccc(OCC(=O)O)cc1,CHEMBL1644302,0
+CC/C=C/[C@H](CC)C[C@]1(CC)C=C(CC)/C(=C/C(=O)OC)O1,CHEMBL255878,0
+CC/C=C/[C@H](CC)C[C@]1(CC)C=C(CC)C(=O)O1,CHEMBL2178594,0
+CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/C=C/C(=O)O,CHEMBL1927476,0
+CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,CHEMBL8739,0
+CC1(C(=O)O)Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)ccc2O1,CHEMBL192582,0
+CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1,CHEMBL1509442,0
+CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21,CHEMBL69367,0
+CC1(C)CCC(C)(C)c2cc(OCCOc3ccc(CC(C(=O)O)C(=O)O)cc3)ccc21,CHEMBL117764,0
+CC1(C)CCC(C)(C)c2cc(OCCOc3ccc(CC(C(N)=O)C(=O)O)cc3)ccc21,CHEMBL118880,0
+CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1,CHEMBL7002,0
+CC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O,CHEMBL1812200,0
+CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1,CHEMBL38,0
+CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,CHEMBL986,0
+CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1,CHEMBL705,0
+CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,CHEMBL1712057,0
+CC1=C(C(=O)Nc2ccccc2)SCCO1,CHEMBL1231667,0
+CC1=C2[C@H](/C=C(\C)C(=O)O)CC[C@@H](C)[C@H]2CC1,CHEMBL1545045,0
+CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1,CHEMBL466426,0
+CC=C/C=C\CC/C=C/C=C/C(=O)NCC(C)C,CHEMBL2011545,0
+CCC(C)(OO)OOC(C)(CC)OO,CHEMBL1562553,0
+CCC(C)Nc1ccc(NC(C)CC)cc1,CHEMBL1409985,0
+CCC(C)OC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1,CHEMBL1087584,0
+CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,CHEMBL1892987,0
+CCC(CC)(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O,CHEMBL333778,0
+CCC(Cc1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1)C(=O)O,CHEMBL3764102,0
+CCC(Cc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1)C(=O)O,CHEMBL3764891,0
+CCC(Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1)C(=O)O,CHEMBL3763987,0
+CCC(Cc1ccc(C(=O)NCc2ccc(F)cc2C(F)(F)F)cc1)C(=O)O,CHEMBL3764216,0
+CCC(Cc1ccc(C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1)C(=O)O,CHEMBL3765763,0
+CCC(Cc1ccc(C(=O)NCc2ccc(OC)cc2)cc1)C(=O)O,CHEMBL3765690,0
+CCC(Cc1ccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)cc1)C(=O)O,CHEMBL3764398,0
+CCC(Cc1ccc(C(=O)NCc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O,CHEMBL3764076,0
+CCC(Cc1ccc(C(=O)NCc2ccccc2)cc1)C(=O)O,CHEMBL3763491,0
+CCC(Cc1ccc(C(=O)NCc2ccccc2Br)cc1)C(=O)O,CHEMBL3764672,0
+CCC(Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)O,CHEMBL3765141,0
+CCC(Cc1ccc(C(=O)NCc2ccccc2C)cc1)C(=O)O,CHEMBL3763373,0
+CCC(Cc1ccc(C(=O)NCc2ccccc2Cl)cc1)C(=O)O,CHEMBL3765618,0
+CCC(Cc1ccc(C(=O)NCc2ccccc2OC(F)(F)F)cc1)C(=O)O,CHEMBL3764209,0
+CCC(Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1)C(=O)O,CHEMBL1813194,0
+CCC(Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2O)cc1)C(=O)O,CHEMBL1813195,0
+CCC(Cc1ccc(F)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O,CHEMBL201202,0
+CCC(Cc1ccc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)cc1)C(=O)O,CHEMBL3817950,0
+CCC(Cc1ccc(OC)c(C(=O)CCc2ccc(C(F)(F)F)cc2)c1)C(=O)O,CHEMBL331469,0
+CCC(Cc1ccc(OC)c(C(=O)N(C)CCc2ccc(C(F)(F)F)cc2)c1)C(=O)O,CHEMBL120244,0
+CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(-c3ccccc3)cc2)c1)C(=O)O,CHEMBL119791,0
+CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(CCc3ccccc3)cc2)c1)C(=O)O,CHEMBL118279,0
+CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(Cl)cc2)c1)C(=O)O,CHEMBL118492,0
+CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(OCCc3ccccc3)cc2)c1)C(=O)O,CHEMBL118483,0
+CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(OCc3ccccc3)cc2)c1)C(=O)O,CHEMBL120444,0
+CCC(Cc1ccc(OC)c(C(=O)NCc2cccc(C(F)(F)F)c2)c1)C(=O)O,CHEMBL331464,0
+CCC(Cc1ccc(OC)c(C(=O)NCc2cccc(OC)c2)c1)C(=O)O,CHEMBL119682,0
+CCC(Cc1ccc(OC)c(C(=O)NCc2cccc(Oc3ccccc3)c2)c1)C(=O)O,CHEMBL116947,0
+CCC(Cc1ccc(OC)c(C(=O)NCc2ccccc2)c1)C(=O)O,CHEMBL118198,0
+CCC(Cc1ccc(OC)c(C(=O)NCc2ccccc2OC)c1)C(=O)O,CHEMBL326777,0
+CCC(Cc1ccc(OC)c(C(=O)NCc2ccccc2Oc2ccccc2)c1)C(=O)O,CHEMBL119962,0
+CCC(Cc1ccc(OC)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1)C(=O)O,CHEMBL120620,0
+CCC(Cc1ccc(OC)c(CC(=O)Nc2ccc(C(F)(F)F)cc2)c1)C(=O)O,CHEMBL118329,0
+CCC(Cc1ccc(OC)c(CNC(=O)c2ccccc2-c2ccccc2)c1)C(=O)O,CHEMBL1779477,0
+CCC(Cc1ccc(OC)c(CNC(=O)c2ccccc2Oc2ccccc2)c1)C(=O)O,CHEMBL1779475,0
+CCC(Cc1ccc(OC)c(NC(=O)Cc2ccc(C(F)(F)F)cc2)c1)C(=O)O,CHEMBL120243,0
+CCC(Cc1ccc(OC)c(NC(=O)Nc2ccc(C(F)(F)F)cc2)c1)C(=O)O,CHEMBL324962,0
+CCC(Cc1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1)C(=O)O,CHEMBL3764607,0
+CCC(Oc1ccc(C(CC)(CC)c2ccc(OC(CC)C(=O)O)c(C)c2)cc1C)C(=O)O,CHEMBL208819,0
+CCC(Oc1cccc(CN(CCCOc2ccc(S(=O)(=O)OC)cc2)c2nc3ccccc3o2)c1)C(=O)O,CHEMBL392811,0
+CCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)C(=O)O,CHEMBL3094433,0
+CCC(Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)O,CHEMBL1173499,0
+CCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCCN1CCN(C)CC1)C(=O)O,CHEMBL4467078,0
+CCC/C(=N\OCc1nc(-c2ccc(C)cc2)oc1C)c1ccc(OCC(=O)O)c(C)c1,CHEMBL1644314,0
+CCC/C(=N\OCc1nc(-c2ccccc2)oc1C)c1ccc(OCC(=O)O)c(C)c1,CHEMBL1644298,0
+CCC/C=C1/C(=O)O[C@@H](C)[C@@H]1O,CHEMBL5283731,0
+CCC/C=C1/C(=O)O[C@@H](C)[C@H]1O,CHEMBL4215365,0
+CCC/C=C\C#C/C=C/C(=O)CCCCCCCC(=O)O,CHEMBL1956877,0
+CCC/C=C\C#C/C=C/C(O)CCCCCCCC(=O)O,CHEMBL1956878,0
+CCC/N=C(\S)Nc1cc(Cl)ccc1C,CHEMBL199938,0
+CCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3)cc2O1,CHEMBL419019,0
+CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(C(C)(C)C)cc3Cl)ccc2O1,CHEMBL190968,0
+CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(CC(C)(C)C)cc3Cl)ccc2O1,CHEMBL190334,0
+CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)ccc2O1,CHEMBL192638,0
+CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(SC(F)(F)F)cc3Cl)ccc2O1,CHEMBL425725,0
+CCC1=C[C@@](CC)(C/C(=C/[C@@H](O)CC)CC)O/C1=C\C(=O)OC,CHEMBL2178590,0
+CCC1=C[C@@](CC)(C/C(=C/[C@@H](O)CC)CC)OC1=O,CHEMBL2178589,0
+CCC1=C[C@@](CC)(C/C(=C\[C@@H](O)CC)CC)OC1=O,CHEMBL2178588,0
+CCC1=C[C@@](CC)(C/C(=C\[C@H](O)CC)CC)OC1=O,CHEMBL2178587,0
+CCC1=C[C@@](CC)(C[C@H](/C=C/C(C)=O)CC)O/C1=C\C(=O)OC,CHEMBL2178596,0
+CCC1=C[C@@](CC)(C[C@H](/C=C/C(C)=O)CC)OC1=O,CHEMBL2178586,0
+CCC1=C[C@@](CC)(C[C@H](/C=C/[C@@H](C)O)CC)OC1=O,CHEMBL2178585,0
+CCC1=C[C@@](CC)(C[C@H](/C=C/[C@H](C)O)CC)O/C1=C\C(=O)OC,CHEMBL2178583,0
+CCCC(=O)Oc1ccc(-c2ccc(C(=O)O)cc2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F,CHEMBL1254358,0
+CCCC(Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)O,CHEMBL3764948,0
+CCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O,CHEMBL491950,0
+CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccc(C)cc1,CHEMBL3780991,0
+CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1,CHEMBL3781370,0
+CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1,CHEMBL3781727,0
+CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccc(NC(C)=O)cc1,CHEMBL3781940,0
+CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccc(OC)cc1,CHEMBL3780463,0
+CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1,CHEMBL3780894,0
+CCCC/C(=C\c1ccc(OCCCOc2cccc(C)c2C)cc1)C(=O)O,CHEMBL563311,0
+CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,CHEMBL560579,0
+CCCCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O,CHEMBL331206,0
+CCCCC(Cc1ccc(OCCCOc2cccc(C)c2C)cc1)C(=O)O,CHEMBL559752,0
+CCCCC(Oc1cc(OCCc2ccccc2)cc(OCCc2ccccc2)c1)C(=O)O,CHEMBL1817687,0
+CCCCC(Sc1ccc(OCCCOc2ccc(C)c(C)c2)cc1)C(=O)O,CHEMBL561544,0
+CCCCC(Sc1ccc(OCCCOc2ccc(C)cc2)cc1)C(=O)O,CHEMBL557342,0
+CCCCC(Sc1ccc(OCCCOc2ccc3ncccc3c2)cc1)C(=O)O,CHEMBL551420,0
+CCCCC(Sc1ccc(OCCCOc2cccc(C)c2)cc1)C(=O)O,CHEMBL560484,0
+CCCCC(Sc1ccc(OCCCOc2cccc(C)c2C)cc1)C(=O)O,CHEMBL558141,0
+CCCCC(Sc1ccc(OCCCOc2cccc(OC)c2)cc1)C(=O)O,CHEMBL550332,0
+CCCCC(Sc1ccc(OCCCOc2ccccc2C)cc1)C(=O)O,CHEMBL549723,0
+CCCCC(Sc1ccc(OCCCOc2ccccc2OC)cc1)C(=O)O,CHEMBL560205,0
+CCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O,CHEMBL459972,0
+CCCCC(Sc1nc(OCCC(C)C)cc(OCCC(C)C)n1)C(=O)O,CHEMBL1172002,0
+CCCCC(Sc1nc(OCCC2CC2)cc(OCCC2CC2)n1)C(=O)O,CHEMBL1172001,0
+CCCCC(Sc1nc(OCCc2ccc(OC)cc2)cc(OCCc2ccc(OC)cc2)n1)C(=O)O,CHEMBL1173121,0
+CCCCC(Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)O,CHEMBL461883,0
+CCCCC(Sc1nc(OCCc2ccsc2)cc(OCCc2ccsc2)n1)C(=O)O,CHEMBL1171832,0
+CCCCC(Sc1nc(OCc2ccccc2)cc(OCc2ccccc2)n1)C(=O)O,CHEMBL1172222,0
+CCCCC/C=C/C=C/C=O,CHEMBL443949,0
+CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1CCCCC(=O)O,CHEMBL2382279,0
+CCCCC/C=C1/C(=O)O[C@@H](C)[C@@H]1O,CHEMBL5284621,0
+CCCCCCC(C)OC(=O)COc1nc(F)c(Cl)c(N)c1Cl,CHEMBL1882270,0
+CCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O,CHEMBL4203985,0
+CCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O,CHEMBL4215662,0
+CCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O,CHEMBL4218650,0
+CCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O,CHEMBL4211228,0
+CCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O,CHEMBL4211745,0
+CCCCCCCCCCCC(=O)N(C)CC(=O)O,CHEMBL1903482,0
+CCCCCCCCCCCC(=O)O,CHEMBL108766,0
+CCCCCCCCCCCC(=O)OC,CHEMBL1894365,0
+CCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O,CHEMBL4206858,0
+CCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@@H]1O,CHEMBL4209776,0
+CCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O,CHEMBL4215699,0
+CCCCCCCCCCCCCC(=O)O,CHEMBL111077,0
+CCCCCCCCCCCCCCSCC(=O)O,CHEMBL187734,0
+CCCCCCCCCCCC[N+](C)(C)C,CHEMBL1884887,0
+CCCCCCCCCC[N+](C)(C)Cc1ccccc1,CHEMBL1878297,0
+CCCCCCCCC[C@H]1CC[C@H](O)/C=C/[C@H](O)CC(=O)O1,CHEMBL2036278,0
+CCCCCCCCC[C@H]1C[C@@H](O)[C@H](O)/C=C/[C@H](O)CC(=O)O1,CHEMBL2036277,0
+CCCCCCCCCc1ccc(O)cc1,CHEMBL153062,0
+CCCCCCCCNCCCOc1ccc2ccccc2c1,CHEMBL272606,0
+CCCCCCCCOC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1,CHEMBL1087715,0
+CCCCCCCCOc1ccc(C(=O)O)cc1,CHEMBL1328156,0
+CCCCCCCCn1sccc1=O,CHEMBL1562104,0
+CCCCCCCOC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1,CHEMBL1098027,0
+CCCCCCC[C@H]1C(=O)C=C(I)[C@H]1OCCCCCC(=O)O,CHEMBL519854,0
+CCCCCCC[C@H]1C(=O)C=C[C@@H]1OCCCCCC(=O)O,CHEMBL472071,0
+CCCCCCCc1cc(CCCCCC(=O)O)no1,CHEMBL4470507,0
+CCCCCCCc1oc2cc(O)ccc2c(=O)c1-c1ccc(O)cc1,CHEMBL3357979,0
+CCCCCCOc1ccc(Oc2ccc(-c3noc(C(C)NC(C)=O)n3)cc2)cc1,CHEMBL3892532,0
+CCCCCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl,CHEMBL1933824,0
+CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C,CHEMBL211501,0
+CCCCCCn1c(CCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2cccc(OC)c2)c1=O,CHEMBL359053,0
+CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,CHEMBL1961797,0
+CCCCCNCCCCC,CHEMBL1232240,0
+CCCCCS(=O)(=O)NC(=O)/C=C/c1cc(C(C)C)nn1Cc1ccc(Cl)cc1Cl,CHEMBL1933844,0
+CCCCCS(=O)(=O)NC(=O)/C=C/c1cc(C2CC2)nn1Cc1ccc(C(F)(F)F)cc1Cl,CHEMBL1933845,0
+CCCCCS(=O)(=O)NC(=O)/C=C/c1cc(OC(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl,CHEMBL1933841,0
+CCCCCS(=O)(=O)NC(=O)/C=C/c1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl,CHEMBL1933840,0
+CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl,CHEMBL2024606,0
+CCCCCS(=O)(=O)NC(=O)CCc1cc(-c2ccccc2)nn1Cc1ccc(Cl)cc1Cl,CHEMBL1933836,0
+CCCCCS(=O)(=O)NC(=O)CCc1cc(C(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl,CHEMBL1933834,0
+CCCCCS(=O)(=O)NC(=O)CCc1cc(C(C)C)nn1Cc1ccc(Cl)cc1Cl,CHEMBL1933833,0
+CCCCCS(=O)(=O)NC(=O)CCc1cc(C2CC2)nn1Cc1ccc(C(F)(F)F)cc1Cl,CHEMBL1933835,0
+CCCCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl,CHEMBL1933822,0
+CCCCCS(=O)(=O)NC(=O)CCc1cc(OCCCC)nn1Cc1ccc(Cl)cc1Cl,CHEMBL1933829,0
+CCCCCS(=O)(=O)NC(=O)CCc1cc(OCCOC)nn1Cc1ccc(Cl)cc1Cl,CHEMBL1933830,0
+CCCCCS(=O)(=O)NC(=O)CCc1cc(OCc2ccccc2)nn1Cc1ccc(Cl)cc1Cl,CHEMBL1933831,0
+CCCCCS(=O)(=O)NC(=O)CCc1cc(OCc2ccccn2)nn1Cc1ccc(Cl)cc1Cl,CHEMBL1933832,0
+CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O,CHEMBL1235252,0
+CCCCCc1cc(O)cc(O)c1,CHEMBL154533,0
+CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(=O)O,CHEMBL2337126,0
+CCCCN(CCCOc1ccc2ccccc2c1)c1ccc(OC)cc1,CHEMBL271392,0
+CCCCNC(=O)C(Sc1nc2cc(Cl)ccc2s1)c1ccccc1,CHEMBL4461789,0
+CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21,CHEMBL327919,0
+CCCCOC(=O)c1ccccc1C(=O)OCCCC,CHEMBL272485,0
+CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,CHEMBL1201131,0
+CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC,CHEMBL1399036,0
+CCCCOc1ccc(-c2ccc(C(=O)O)cn2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1,CHEMBL2413329,0
+CCCCOc1ccc(-c2ccc(C(=O)O)cn2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F,CHEMBL1079765,0
+CCCCOc1ccc(-c2ccc(C(=O)O)nc2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1,CHEMBL2413330,0
+CCCCOc1ccc(-c2ccc(C(=O)O)o2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F,CHEMBL1079591,0
+CCCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl,CHEMBL1933821,0
+CCCCS(=O)(=O)Nc1ccc(CNC(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1,CHEMBL253109,0
+CCCC[C@@H](Sc1ccc(OCCCOc2cccc(C)c2C)cc1)C(=O)O,CHEMBL551479,0
+CCCC[C@@H](Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)O,CHEMBL1173564,0
+CCCC[C@H](CC)C[C@]1(CC)C=C(CC)/C(=C/C(=O)OC)O1,CHEMBL2178593,0
+CCCC[C@H](CC)C[C@]1(CC)C=C(CC)C(=O)O1,CHEMBL2178584,0
+CCCC[C@H](Sc1ccc(OCCCOc2cccc(C)c2C)cc1)C(=O)O,CHEMBL551480,0
+CCCC[C@H](Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)O,CHEMBL1170076,0
+CCCCc1cccc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)c1,CHEMBL591347,0
+CCCCc1nc(C(C)C)c(CC(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1,CHEMBL4546437,0
+CCCCn1ccc2c3n(c(=O)c(=O)cc1-3)c1ccccc21,CHEMBL3401859,0
+CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],CHEMBL31970,0
+CCCN(CCCOc1ccc2ccccc2c1)c1ccc(OC)cc1,CHEMBL270710,0
+CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1,CHEMBL522782,0
+CCCOC(=O)c1cc(O)c(O)c(O)c1,CHEMBL7983,0
+CCCOC(=O)c1ccc(C(=O)OCCC)nc1,CHEMBL1899338,0
+CCCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1CCc1ccc(C[C@@H](CC)C(=O)O)cc1,CHEMBL1813205,0
+CCCOc1ccc(Oc2ccc(-c3noc(C(C)NC(C)=O)n3)cc2)cc1,CHEMBL3939357,0
+CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1,CHEMBL2381848,0
+CCCc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(O)cc1,CHEMBL441282,0
+CCCc1c(-c2ccccc2)[nH]c2ccc(C(=O)O)cc12,CHEMBL420314,0
+CCCc1c(OCCCCc2ccc(CC(=O)O)cc2)ccc2c(C(F)(F)F)noc12,CHEMBL210454,0
+CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O,CHEMBL162358,0
+CCCc1c(OCCCN(C(C)=O)c2ccc(CC(=O)O)cc2)ccc2c(C(F)(F)F)noc12,CHEMBL207093,0
+CCCc1c(OCCCN(C)c2ccc(C(=O)O)cc2)ccc2c(C(F)(F)F)noc12,CHEMBL207142,0
+CCCc1c(OCCCN(C)c2ccc(CC(=O)O)cn2)ccc2c(C(F)(F)F)noc12,CHEMBL207188,0
+CCCc1c(OCCCN(C)c2ccccc2)ccc2c(C(F)(F)F)noc12,CHEMBL207236,0
+CCCc1c(OCCCN(C)c2cnc(CC(=O)O)cn2)ccc2c(C(F)(F)F)noc12,CHEMBL378074,0
+CCCc1c(OCCCN(C)c2ncc(CC(=O)O)cn2)ccc2c(C(F)(F)F)noc12,CHEMBL210990,0
+CCCc1c(OCCCN(C)c2ncc(CC(=O)O)s2)ccc2c(C(F)(F)F)noc12,CHEMBL381064,0
+CCCc1c(OCCCN2C(=O)Cc3cc(C(=O)O)ccc32)ccc2c(C(F)(F)F)noc12,CHEMBL207382,0
+CCCc1c(OCCCN2C(=O)Cc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12,CHEMBL207690,0
+CCCc1cc(C2CCC(=O)CC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1,CHEMBL419768,0
+CCCc1cc(C2CCC(O)CC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1,CHEMBL116774,0
+CCCc1cc(C2CCCCC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1,CHEMBL118756,0
+CCCc1cc(C2CCOCC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1,CHEMBL117918,0
+CCCc1cc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1,CHEMBL53688,0
+CCCc1cc(Oc2ccc(S(C)(=O)=O)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1,CHEMBL52633,0
+CCCc1ccccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1,CHEMBL122417,0
+CCCn1c(CCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C)cc2)c1=O,CHEMBL148856,0
+CCN(CC)c1ccc2c(C)cc(=O)oc2c1,CHEMBL315348,0
+CCN(CCCOc1ccc2ccccc2c1)c1ccc(OC)cc1,CHEMBL270709,0
+CCN(Cc1cccc(C(=O)N(CC)Cc2ccc(CCC(=O)O)cc2)c1)C(=O)c1ccccc1,CHEMBL2403501,0
+CCN(Cc1ccccc1)c1ccccc1,CHEMBL1479610,0
+CCNC(=O)c1cc(NS(=O)(=O)c2cc(C)c(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1,CHEMBL2331785,0
+CCNc1nc(Cl)nc(NC(C)C)n1,CHEMBL15063,0
+CCOC(=O)/C(=C/c1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)CC,CHEMBL3764393,0
+CCOC(=O)/C(=C/c1ccc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)cc1)CC,CHEMBL3819103,0
+CCOC(=O)/C(=C/c1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1)CC,CHEMBL3765080,0
+CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,CHEMBL565,0
+CCOC(=O)C(C)Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1,CHEMBL3764424,0
+CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],CHEMBL1243178,0
+CCOC(=O)C(C)Oc1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1,CHEMBL3818107,0
+CCOC(=O)C(C)Oc1ccc(CNC(=O)Nc2ccc(Cl)cc2)cc1,CHEMBL3819337,0
+CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1,CHEMBL444825,0
+CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1,CHEMBL37932,0
+CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1,CHEMBL3763432,0
+CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1,CHEMBL3764123,0
+CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1,CHEMBL3765360,0
+CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1,CHEMBL3764546,0
+CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccc(OC)cc2)cc1,CHEMBL3763509,0
+CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)cc1,CHEMBL3764792,0
+CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccc(Oc3ccccc3)cc2)cc1,CHEMBL3765679,0
+CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2)cc1,CHEMBL3765347,0
+CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2Br)cc1,CHEMBL3763225,0
+CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1,CHEMBL3764773,0
+CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2C)cc1,CHEMBL3765160,0
+CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2Cl)cc1,CHEMBL3763549,0
+CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2OC(F)(F)F)cc1,CHEMBL3764004,0
+CCOC(=O)C(CC)Cc1ccc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)cc1,CHEMBL3818537,0
+CCOC(=O)C(CC)Cc1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1,CHEMBL3764468,0
+CCOC(=O)C(Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)c1ccccc1,CHEMBL3763278,0
+CCOC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(/C=C/c4cc(O)cc(O)c4)ccc32)cc1)OCC,CHEMBL4171153,0
+CCOC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(/C=C/c4cc(O)cc(O)c4)ccc32)cc1)OCC(F)(F)F,CHEMBL4159869,0
+CCOC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(/C=C/c4cc(OC)cc(OC)c4)ccc32)cc1)OCC,CHEMBL4174598,0
+CCOC(=O)CCc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1,CHEMBL3765492,0
+CCOC(=O)CN(CCCOc1ccc2ccccc2c1)c1ccc(OC)cc1,CHEMBL408577,0
+CCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl,CHEMBL1905010,0
+CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,CHEMBL1961796,0
+CCOC(=O)[C@H](C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1,CHEMBL1903958,0
+CCOC(=O)c1ccccc1N,CHEMBL1332922,0
+CCOC(=O)c1cccn1Cc1ccc(CNC(=O)NC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)cc1,CHEMBL2180624,0
+CCOC(=O)c1cccn1Cc1ccc(CNC(=O)NC2CCCCC2)cc1,CHEMBL2180621,0
+CCOC(=O)c1cccn1Cc1ccc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1,CHEMBL2180627,0
+CCOC(=O)c1cccn1Cc1cccc(CNC(=O)NC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c1,CHEMBL2180623,0
+CCOC(=O)c1cccn1Cc1cccc(CNC(=O)NC2CCCCC2)c1,CHEMBL2180620,0
+CCOC(=O)c1cccn1Cc1cccc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)c1,CHEMBL2180626,0
+CCOC(=O)c1cccn1Cc1ccccc1CNC(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3,CHEMBL2180622,0
+CCOC(=O)c1cccn1Cc1ccccc1CNC(=O)NC1CCCCC1,CHEMBL2180619,0
+CCOC(=O)c1cccn1Cc1ccccc1CNC(=O)Nc1ccc(OC(F)(F)F)cc1,CHEMBL2180625,0
+CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccc(C)o2)nc1C,CHEMBL2064743,0
+CCOC(CNCc1ccc(C(F)(F)F)cc1)OCC,CHEMBL2336643,0
+CCOC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O,CHEMBL306229,0
+CCOC(Cc1ccc(OCCn2c(=O)sc3cc(/C=C/c4cc(O)cc(O)c4)ccc32)cc1)C(=O)O,CHEMBL4164343,0
+CCOC(Cc1ccc(OCCn2c(=O)sc3cc(/C=C/c4cc(OC)cc(OC)c4)ccc32)cc1)C(=O)NC,CHEMBL4170881,0
+CCOC(Cc1ccc(OCCn2c(=O)sc3cc(/C=C/c4cc(OC)cc(OC)c4)ccc32)cc1)C(=O)O,CHEMBL4167789,0
+CCOC(Cc1ccc(OCCn2c(=O)sc3cc(/C=C/c4cc(OC)cc(OC)c4)ccc32)cc1)C(N)=O,CHEMBL4160945,0
+CCOC(Cc1ccc(OCCn2c(=O)sc3cc(C(=O)/C=C/c4cc(OC)cc(OC)c4)ccc32)cc1)C(=O)O,CHEMBL4174713,0
+CCOC(Cc1ccc(Oc2ccc(OCc3ccccc3)cc2)cc1)C(=O)O,CHEMBL4072125,0
+CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(C)(C)C)cc3)oc2C)c1)C(=O)O,CHEMBL213602,0
+CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(F)cc3)oc2C)c1)C(=O)O,CHEMBL214272,0
+CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3F)oc2C)c1)C(=O)O,CHEMBL380404,0
+CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3OC)oc2C)c1)C(=O)O,CHEMBL378705,0
+CCOCN(C(=O)CCl)c1c(C)cccc1CC,CHEMBL1517425,0
+CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F,CHEMBL1869551,0
+CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl,CHEMBL1879701,0
+CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1,CHEMBL261919,0
+CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,CHEMBL463210,0
+CCO[C@@H](Cc1ccc(O/C=C\Oc2ccc(C[C@@H](OCC)C(=O)O)cc2)cc1)C(=O)O,CHEMBL359892,0
+CCO[C@@H](Cc1ccc(OC/C=C/c2cc(Br)cc(Br)c2)cc1)C(=O)O,CHEMBL245454,0
+CCO[C@@H](Cc1ccc(OC/C=C/c2cc(OC)cc(OC)c2)cc1)C(=O)O,CHEMBL397331,0
+CCO[C@@H](Cc1ccc(OC/C=C/c2ccccc2)cc1)C(=O)O,CHEMBL178296,0
+CCO[C@@H](Cc1ccc(OCCN(c2ccccc2)c2ccccc2)cc1)C(=O)O,CHEMBL86657,0
+CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O,CHEMBL24038,0
+CCO[C@@H](Cc1ccc(OCCO)cc1)C(=O)O,CHEMBL178247,0
+CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O,CHEMBL282686,0
+CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccc(C)s3)oc2C)cc1)C(=O)O,CHEMBL1813011,0
+CCO[C@@H](Cc1ccc(OCCc2nc(-c3cccs3)oc2C)cc1)C(=O)O,CHEMBL1813008,0
+CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccsc3)oc2C)cc1)C(=O)O,CHEMBL1813009,0
+CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c3cc(Br)ccc32)cc1)C(=O)O,CHEMBL167430,0
+CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c3ccncc32)cc1)C(=O)O,CHEMBL166637,0
+CCO[C@@H](Cc1ccc(OCc2ccc(COc3ccc(C[C@H](OCC)C(=O)O)cc3)cc2)cc1)C(=O)O,CHEMBL180926,0
+CCO[C@@H](Cc1ccc(OCc2nc(-c3ccc(-c4ccccc4)s3)oc2C)cc1)C(=O)O,CHEMBL1813007,0
+CCO[C@@H](Cc1ccc(OCc2nc(-c3ccc(C)s3)oc2C)cc1)C(=O)O,CHEMBL1813006,0
+CCO[C@@H](Cc1ccc(OCc2nc(-c3cccs3)oc2C)cc1)C(=O)O,CHEMBL1813003,0
+CCO[C@@H](Cc1ccc(OCc2nc(-c3ccsc3)oc2C)cc1)C(=O)O,CHEMBL1813004,0
+CCO[C@@H](Cc1ccc(OCc2nc(-c3sccc3C)oc2C)cc1)C(=O)O,CHEMBL1813005,0
+CCO[C@H](COc1ccc(C(F)(F)F)cc1)C[S+]([O-])c1ccc(OCC(=O)O)c(C)c1,CHEMBL230287,0
+CCO[C@H](Cc1ccc(OC/C=C/C#CC#C/C=C/COc2ccc(C[C@@H](OCC)C(=O)O)cc2)cc1)C(=O)O,CHEMBL2112994,0
+CCO[C@H](Cc1ccc(OC/C=C/c2ccccc2)cc1)C(=O)O,CHEMBL2112052,0
+CCO[C@H](Cc1ccc(OCC#CCOc2ccc(C[C@@H](OCC)C(=O)O)cc2)cc1)C(=O)O,CHEMBL2112995,0
+CCO[C@H](Cc1ccc(OCC/C=C/c2ccccc2)cc1)C(=O)O,CHEMBL2112999,0
+CCOc1cc(C=O)ccc1O,CHEMBL508676,0
+CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],CHEMBL1871400,0
+CCOc1ccc(-c2ccc(CCCc3nn(CC)c(=O)n3-c3ccccc3F)cc2)cc1CC(=O)O,CHEMBL4475797,0
+CCOc1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1,CHEMBL369289,0
+CCOc1ccc2c(c1)C(C)=CC(C)(C)N2,CHEMBL172064,0
+CCOc1cccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c1,CHEMBL4165852,0
+CC[C@@H](Oc1cccc(Cn2c(=O)n(-c3noc4cc(OC)ccc34)c3ccc(C(F)(F)F)cc32)c1)C(=O)O,CHEMBL1946955,0
+CC[C@@H]1C[C@@]2(CC)O/C(=C\C(=O)OC)[C@@]3(CC)OO[C@H]([C@@H](C)O)[C@@H]1[C@@H]23,CHEMBL2178595,0
+CC[C@@](C)(Cc1ccc(OCCCOc2ccc(OS(C)(=O)=O)cc2Cl)cc1)C(=O)O,CHEMBL202973,0
+CC[C@@](C)(Cc1ccc(OCCCOc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cc1)C(=O)O,CHEMBL203793,0
+CC[C@@](C)(Cc1ccc(OCCCOc2ccc3c(C)cc(O)nc3c2)cc1)C(=O)O,CHEMBL206285,0
+CC[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(CC(F)(F)F)cc3Cl)ccc2O1,CHEMBL189110,0
+CC[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(CCC(F)(F)F)cc3Cl)ccc2O1,CHEMBL190976,0
+CC[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1,CHEMBL190603,0
+CC[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3)ccc2O1,CHEMBL193459,0
+CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,CHEMBL503,0
+CC[C@H](Cc1ccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)cc1)C(=O)O,CHEMBL5077503,0
+CC[C@H](Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2OC)cc1)C(=O)O,CHEMBL1813201,0
+CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,CHEMBL1888196,0
+CC[C@H]1[C@@H](O)[C@@H]2[C@H]([C@@H](O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,CHEMBL4758064,0
+CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C(C)C)cc3Cl)cc2O1,CHEMBL361166,0
+CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCOCC4)cc3Cl)cc2O1,CHEMBL179657,0
+CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(F)cc3Cl)cc2O1,CHEMBL424957,0
+CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1,CHEMBL179180,0
+CC[C@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1,CHEMBL192291,0
+CC[C@]1(C(=O)O)OC[C@@H](CCCCc2nc(-c3ccccc3)oc2C)CO1,CHEMBL447533,0
+CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21,CHEMBL284328,0
+CCc1cc(F)c2ccccc2c1CNC(=O)c1c(OC)cc(O)c2c1OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C,CHEMBL2042814,0
+CCc1cc(OCCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)ccc1CCC(=O)O,CHEMBL3920204,0
+CCc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)o2)cc1,CHEMBL410705,0
+CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1,CHEMBL5207130,0
+CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,CHEMBL226968,0
+CCc1ccc(C(=O)Nc2ccccc2C(=O)NCCCC(=O)O)cc1,CHEMBL3262946,0
+CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1,CHEMBL595,0
+CCc1cccc(C)c1N(C(=O)CCl)C(C)COC,CHEMBL1884974,0
+CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,CHEMBL36,0
+CCc1nc2c(C)cc(CC(C)C)nc2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21,CHEMBL1801740,0
+CCc1nc2ccn(Cc3ccccc3)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21,CHEMBL2322437,0
+CCc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl,CHEMBL1897070,0
+CCc1oc(-c2ccc(C)cc2)nc1CCCC[C@H]1CO[C@@](C)(C(=O)O)OC1,CHEMBL273035,0
+CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1cc2cccc(OC)c2o1,CHEMBL491039,0
+CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,CHEMBL5,0
+CCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1-c1ccc(C(C)(C)C)cc1,CHEMBL460278,0
+CCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(OC)c2)cc1-c1ccc(C(C)(C)C)cc1,CHEMBL516511,0
+CN(C)C(=O)Nc1cccc(C(F)(F)F)c1,CHEMBL1569926,0
+CN(C)C(=S)SSC(=S)N(C)C,CHEMBL120563,0
+CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,CHEMBL1659,0
+CN(C)CCC=C1c2ccccc2CCc2ccccc21,CHEMBL1200964,0
+CN(C)CCCN1c2ccccc2CCc2ccccc21,CHEMBL1692,0
+CN(C)CCOC(c1ccccc1)c1ccccc1,CHEMBL1620,0
+CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1,CHEMBL64894,0
+CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1,CHEMBL1545634,0
+CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1,CHEMBL1612246,0
+CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1,CHEMBL15137,0
+CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1,CHEMBL1369406,0
+CN(C)c1ccc(N=O)cc1,CHEMBL1569493,0
+CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1,CHEMBL550495,0
+CN(CCCl)CCCl,CHEMBL1201001,0
+CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1,CHEMBL434063,0
+CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1,CHEMBL423026,0
+CN(Cc1ccccc1OCC(=O)NCCC(=O)O)C(=O)c1ccc(-c2ccco2)cc1,CHEMBL4203252,0
+CN(Cc1ccccc1OCCCOCC(=O)O)C(=O)c1ccc(-c2ccco2)cc1,CHEMBL4208123,0
+CN(c1cc(C(F)(F)F)nc(OCCC(=O)O)n1)c1cccc2c1CCC2,CHEMBL4558880,0
+CN1CC[C@@H](N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)[C@H](F)C1,CHEMBL4174856,0
+CN1CSC(=S)N(C)C1,CHEMBL1407826,0
+CNC(=O)N(C)c1nc2ccccc2s1,CHEMBL1890813,0
+CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O,CHEMBL119709,0
+CNc1nc(C)nc(N[C@H]2CCC[C@@H](C(=O)NCc3ccc(C#N)cc3C(F)(F)F)C2)n1,CHEMBL3818875,0
+CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,CHEMBL230001,0
+CO/N=C(/C(=O)OC)c1ccccc1COc1ccccc1C,CHEMBL203191,0
+CO/N=C(/C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F,CHEMBL1902591,0
+CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C,CHEMBL2104415,0
+COC(=O)/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1,CHEMBL4588919,0
+COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1,CHEMBL34474,0
+COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1)C(=O)O,CHEMBL116920,0
+COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1)C(=O)OC,CHEMBL118274,0
+COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1)C(N)=O,CHEMBL119097,0
+COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)CCCC3)cc1)C(N)=O,CHEMBL119217,0
+COC(=O)C(OC(=O)/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(OC)cc(C)c2O1)C(=O)OC,CHEMBL4466552,0
+COC(=O)C(c1ccccc1)C1CCCCN1,CHEMBL1722,0
+COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],CHEMBL193,0
+COC(=O)C1C(c2ccccc2)C(C(=O)OC)C1c1ccccc1,CHEMBL1088096,0
+COC(=O)C1C(c2ccccc2)C(C(=O)OCc2ccccc2)C1c1ccccc1,CHEMBL1088666,0
+COC(=O)CCc1ccc(OCc2oc(-c3ccccc3OC)nc2C)cc1,CHEMBL4213939,0
+COC(=O)COC(=O)/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(OC)cc(C)c2O1,CHEMBL4436626,0
+COC(=O)COc1ccc(OCCCOc2cccc(O)c2)cc1,CHEMBL213410,0
+COC(=O)CSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl,CHEMBL1864812,0
+COC(=O)N(C(=O)N1COC2(C(=O)OC)Cc3cc(Cl)ccc3C2=N1)c1ccc(OC(F)(F)F)cc1,CHEMBL1902546,0
+COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)ccc1F,CHEMBL3828718,0
+COC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1,CHEMBL1089501,0
+COC(=O)NC(C)c1nc(-c2ccc(Oc3ccc(O)cc3)cc2)no1,CHEMBL4514402,0
+COC(=O)Nc1nc2ccccc2[nH]1,CHEMBL70971,0
+COC(=O)c1ccc(C=O)cc1,CHEMBL1607943,0
+COC(=O)c1ccc(OCc2oc(-c3ccccc3OC)nc2C)cc1,CHEMBL4207360,0
+COC(=O)c1cccc(OCc2oc(-c3cccc(OC)c3)nc2C)c1,CHEMBL4212524,0
+COC(=O)c1ccccc1C(=O)OC,CHEMBL323348,0
+COC(=O)c1ccccc1OCc1oc(-c2cccc(OC)c2)nc1C,CHEMBL4211209,0
+COC(=O)c1ccccc1OCc1oc(-c2ccccc2OC)nc1C,CHEMBL4216710,0
+COC(=O)c1sccc1S(=O)(=O)Nc1ccc(NC(C)(C)C)cc1OC,CHEMBL2030551,0
+COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C,CHEMBL291057,0
+COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,CHEMBL562,0
+COC1=CC(=O)OC(CCc2ccc3c(c2)OCO3)C1,CHEMBL1510786,0
+COC1=CC(=O)OC(CCc2ccccc2)C1,CHEMBL1338909,0
+COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1,CHEMBL578607,0
+COC1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccc2ccccc12)OC1=CC(O)=C(C(C)=O)C(=O)[C@]13C,CHEMBL1092387,0
+COCC(=O)N(c1c(C)cccc1C)[C@H](C)C(=O)OC,CHEMBL1905521,0
+COCCOc1cc(/C=C/C(=O)NS(=O)(=O)CCC(C)C)n(Cc2ccc(C(F)(F)F)cc2Cl)n1,CHEMBL1933843,0
+COCCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1-c1ccc(C(C)(C)C)cc1,CHEMBL462554,0
+CON(C)C(=O)/C=C/c1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1,CHEMBL3763179,0
+CON(C)C(=O)C1CC1c1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1,CHEMBL3765638,0
+COP(=O)(OC)C(O)C(Cl)(Cl)Cl,CHEMBL167150,0
+COP(=O)(OC)Oc1nc(Cl)c(Cl)cc1Cl,CHEMBL1873189,0
+COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl,CHEMBL1370646,0
+COP(=S)(OC)SCn1nnc2ccccc2c1=O,CHEMBL530115,0
+CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,CHEMBL32838,0
+CO[C@H]1C[C@H](Oc2cc(F)c(F)c(-c3ccc4c(c3)CC[C@H](CCC(=O)O)O4)n2)C1,CHEMBL3980898,0
+COc1c(CC=C(C)C)c(=O)[nH]c2c(OC)c(O)ccc12,CHEMBL5268127,0
+COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O,CHEMBL214321,0
+COc1cc(-c2ccc(N=C=O)c(OC)c2)ccc1N=C=O,CHEMBL1487677,0
+COc1cc(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2CC(C)C)c(F)cn1,CHEMBL4764485,0
+COc1cc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)ccc1C,CHEMBL603612,0
+COc1cc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)ccc1F,CHEMBL589747,0
+COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O,CHEMBL140,0
+COc1cc(/C=C/C(=O)c2ccc3c(c2)sc(=O)n3CCOc2ccc(CC(OCC(F)(F)F)C(=O)O)cc2)cc(OC)c1,CHEMBL4160661,0
+COc1cc(/C=C/c2ccc3c(c2)sc(=O)n3CCOc2ccc(CC(OCC(F)(F)F)C(=O)O)cc2)cc(OC)c1,CHEMBL4174996,0
+COc1cc(/C=C/c2ccccc2)oc(=O)c1,CHEMBL254218,0
+COc1cc(/C=C2\C(=O)N(c3cccc([N+](=O)[O-])c3)N=C2c2ccccc2)ccc1O,CHEMBL2171621,0
+COc1cc(C)c2c(c1)CC[C@@](C)(CC/C=C(\C)CC/C=C(\C)C(=O)O)O2,CHEMBL4535730,0
+COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C,CHEMBL491820,0
+COc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O,CHEMBL473096,0
+COc1cc(CNC(=O)c2cc(-c3ccc(CC(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O,CHEMBL473299,0
+COc1cc(Cn2c(CCCc3ccc(OC(C)(C)C(=O)O)cc3)nn(Cc3ccc(C)cc3)c2=O)cc(OC)c1OC,CHEMBL4870407,0
+COc1cc(O)c2c(c1)C(=O)c1cocc1C2=O,CHEMBL2036279,0
+COc1cc(O)c2c(c1)[C@@H](O)[C@@]1(O)COC[C@H]1C2=O,CHEMBL2036281,0
+COc1cc(O)c2c(c1)[C@@H](O)[C@@]13CO[C@@H](O)[C@@]1(O3)C2=O,CHEMBL2036280,0
+COc1cc(OC)c(OC)cc1C=O,CHEMBL1164301,0
+COc1cc(OC)c2c(=O)c(OCc3ccccc3)c(-c3ccccc3)oc2c1,CHEMBL5188426,0
+COc1cc(OC)cc(-c2coc3cc(O)ccc3c2=O)c1,CHEMBL575075,0
+COc1cc(OCc2ccccc2)cc2oc(-c3ccccc3)cc(=O)c12,CHEMBL5266490,0
+COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc3c(c2)OCO3)ccc1O,CHEMBL2011540,0
+COc1cc([C@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc3c(c2)OCO3)ccc1O,CHEMBL2011539,0
+COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O)c(OC)c2)cc(OC)c1O,CHEMBL361362,0
+COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@H]3c2ccc(O)c(OC)c2)ccc1O,CHEMBL487611,0
+COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@H]3c2ccc3c(c2)OCO3)cc(OC)c1O,CHEMBL2011538,0
+COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,CHEMBL107,0
+COc1cc2ccc(=O)oc2cc1OC/C=C(\C)CCC=C(C)C,CHEMBL2346913,0
+COc1ccc(-c2c(-c3ccccc3Br)oc3cc(O)ccc3c2=O)cc1,CHEMBL3343009,0
+COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,CHEMBL243664,0
+COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O,CHEMBL90568,0
+COc1ccc(-c2cccc(OCc3ccc(OCC(=O)O)c(F)c3)c2)cc1,CHEMBL5196445,0
+COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1,CHEMBL242341,0
+COc1ccc(-c2nc(C)c(C(=O)NCc3ccc(OC(C)(C)C(=O)O)cc3)s2)cc1,CHEMBL218691,0
+COc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)o2)cc1,CHEMBL270961,0
+COc1ccc(-c2sc(COc3ccc(OCC(=O)O)c(C)c3)nc2C)cc1,CHEMBL1081603,0
+COc1ccc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)cc1,CHEMBL591533,0
+COc1ccc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)cc1OC,CHEMBL592235,0
+COc1ccc(/C(C)=N/OCCOc2ccc(C[C@H]3CO[C@@](C)(C(=O)O)OC3)cc2)cc1,CHEMBL1643453,0
+COc1ccc(/C(C)=N/OCCOc2ccc(C[C@H]3CO[C@@](C)(C(=O)O)OC3)cc2)cc1OC,CHEMBL1643454,0
+COc1ccc(/C=C/c2ccc(OCCCC(C)(C)C(=O)O)cc2)cc1,CHEMBL3753029,0
+COc1ccc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)cc1OC,CHEMBL3623107,0
+COc1ccc(C(=O)NCCS(=O)(=O)c2ccc(C(F)(F)F)cn2)cc1,CHEMBL3741190,0
+COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(CC(=O)O)c2)cc1OC,CHEMBL3393186,0
+COc1ccc(C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1,CHEMBL120045,0
+COc1ccc(C(=O)O)cc1NC(=O)c1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1,CHEMBL3335657,0
+COc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)O)ccc3Cl)c3nc(OC)ccc23)cc1,CHEMBL460073,0
+COc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)O)ccc3F)c3nc(OC)ccc23)cc1,CHEMBL462378,0
+COc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)O)ccc3F)c3ncccc23)cc1,CHEMBL455127,0
+COc1ccc(C(=O)c2c(C)n(Cc3ccc(Cl)c(O[C@@H](C)C(=O)O)c3)c3nc(OC)ccc23)cc1,CHEMBL459466,0
+COc1ccc(C(=O)c2c(C)n(Cc3ccc(F)c(O[C@@H](C)C(=O)O)c3)c3ncccc23)cc1,CHEMBL507477,0
+COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3nc(C)ccc23)cc1,CHEMBL510180,0
+COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3ncccc23)cc1,CHEMBL455126,0
+COc1ccc(C(=O)c2ccc(CSCC(NC(=O)OC(C)(C)C)C(=O)O)cc2)cc1,CHEMBL5173134,0
+COc1ccc(C(=O)n2c(C)c(Cc3cccc(OC(C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc32)cc1,CHEMBL435517,0
+COc1ccc(C(=O)n2c(C)c(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc32)cc1,CHEMBL179330,0
+COc1ccc(C(=O)n2c(C)c(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3cc(OC(F)F)ccc32)cc1,CHEMBL2337128,0
+COc1ccc(C(=O)n2c(C)c(Cc3cccc(O[C@H](C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc32)cc1,CHEMBL359548,0
+COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1,CHEMBL362919,0
+COc1ccc(CC(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1,CHEMBL120574,0
+COc1ccc(CC(C(=O)O)C(C)C)cc1C(=O)NCc1ccc(C(F)(F)F)cc1,CHEMBL120246,0
+COc1ccc(CC(C(=O)O)c2ccccc2)cc1C(=O)NCc1ccc(C(F)(F)F)cc1,CHEMBL420708,0
+COc1ccc(CC(C)(C)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1,CHEMBL331557,0
+COc1ccc(CC(C)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1,CHEMBL270665,0
+COc1ccc(CC(OC)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1,CHEMBL119911,0
+COc1ccc(CC(Oc2ccccc2)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1,CHEMBL118977,0
+COc1ccc(CC(SCc2ccccc2)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1,CHEMBL118900,0
+COc1ccc(CC(Sc2ccccc2)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1,CHEMBL333194,0
+COc1ccc(CCC(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1,CHEMBL118413,0
+COc1ccc(CCCC(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1,CHEMBL122009,0
+COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,CHEMBL1280,0
+COc1ccc(CCc2c(-c3ccccc3)[nH]c3ccc(CC(=O)O)cc23)cc1,CHEMBL320553,0
+COc1ccc(CNc2c(-c3cc(Cl)ccn3)nc3ccc(Cl)cn23)cc1,CHEMBL4077016,0
+COc1ccc(COc2ccc(CNc3cccc(C(=O)O)c3)cc2)cc1,CHEMBL4237449,0
+COc1ccc(COc2ccc(CNc3cccc(OC(C)(C)C(=O)O)c3)cc2)cc1,CHEMBL4240680,0
+COc1ccc(COc2cccc(OCCOc3ccc4[nH]cc(CC(=O)O)c4c3)c2)cc1,CHEMBL3597391,0
+COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,CHEMBL472,0
+COc1ccc(Cn2c(CCCc3ccc(OC(C)(C)C(=O)O)cc3)nn(Cc3ccc(C)cc3)c2=O)cc1,CHEMBL4861761,0
+COc1ccc(N(C)CCCOc2ccc3ccccc3c2)cc1,CHEMBL406728,0
+COc1ccc(N(CCCOc2ccc3ccccc3c2)CC(=O)O)cc1,CHEMBL272648,0
+COc1ccc(N)c(OC)c1,CHEMBL1486447,0
+COc1ccc(NC(=O)c2cccc(OCc3ccc(OCC(=O)O)c(F)c3)c2)cc1,CHEMBL5192040,0
+COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)O,CHEMBL3335661,0
+COc1ccc(NCCCOc2ccc3ccccc3c2)cc1,CHEMBL270781,0
+COc1ccc(NCCOc2ccc3ccccc3c2)cc1,CHEMBL273104,0
+COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1,CHEMBL186179,0
+COc1ccc(OC(=O)N(CCCCCCc2nc(-c3ccc(C)cc3)oc2C)CC(=O)O)cc1,CHEMBL481683,0
+COc1ccc(OC(=O)N(CCCCCc2coc(-c3ccc(C)cc3)n2)CC(=O)O)cc1,CHEMBL482334,0
+COc1ccc(OC(=O)N(CCCCc2nc(-c3ccc(C)cc3)oc2C)CC(=O)O)cc1,CHEMBL482333,0
+COc1ccc(OC)c(/C=C/C(=O)OCc2cc(=O)c(O)co2)c1,CHEMBL4797877,0
+COc1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1,CHEMBL360919,0
+COc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)cc1,CHEMBL4159072,0
+COc1ccc(Oc2cccc(OCCCOc3ccc4[nH]cc(CC(=O)O)c4c3)c2)cc1,CHEMBL3597417,0
+COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1,CHEMBL3311308,0
+COc1ccc(S(=O)(=O)n2c(CCCC(=O)O)cc3cc(Cl)ccc32)cc1,CHEMBL4072395,0
+COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,CHEMBL399121,0
+COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1,CHEMBL1503,0
+COc1ccc2c(-n3c(=O)n(-c4cccc([C@@]5(C)OC(=O)NC5=O)c4)c4cc(C(F)(F)F)ccc43)noc2c1,CHEMBL1947141,0
+COc1ccc2c(-n3c(=O)n(Cc4cc(O[C@H](C)C(=O)O)ccc4Cl)c4cc(C(F)(F)F)ccc43)noc2c1,CHEMBL1946953,0
+COc1ccc2c(-n3c(=O)n(Cc4cc(O[C@H](C)C(=O)O)ccc4Cl)c4ccccc43)noc2c1,CHEMBL1947146,0
+COc1ccc2c(-n3c(=O)n(Cc4cc([C@@]5(C)OC(=O)NC5=O)ccc4Cl)c4cc(C(F)(F)F)ccc43)noc2c1,CHEMBL1947142,0
+COc1ccc2c(-n3c(=O)n(Cc4cc([C@@]5(C)OC(=O)NC5=O)ccc4Cl)c4ccccc43)noc2c1,CHEMBL1947147,0
+COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)noc2c1,CHEMBL1946952,0
+COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)noc2c1,CHEMBL1946755,0
+COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(OC(F)(F)F)ccc43)noc2c1,CHEMBL1946756,0
+COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4ccc(OC(F)(F)F)cc43)noc2c1,CHEMBL1946758,0
+COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4ccccc43)noc2c1,CHEMBL1947143,0
+COc1ccc2c(-n3c(=O)n(Cc4ccc([C@@]5(C)OC(=O)NC5=O)cc4)c4cc(C(F)(F)F)ccc43)noc2c1,CHEMBL1947139,0
+COc1ccc2c(-n3c(=O)n(Cc4cccc(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)noc2c1,CHEMBL1946954,0
+COc1ccc2c(-n3c(=O)n(Cc4cccc([C@@]5(C)OC(=O)NC5=O)c4)c4cc(C(F)(F)F)ccc43)noc2c1,CHEMBL1947140,0
+COc1ccc2c(-n3c(=O)n(Cc4cccc([C@@]5(C)OC(=O)NC5=O)c4)c4ccccc43)noc2c1,CHEMBL1947144,0
+COc1ccc2c(-n3c(=O)n(Cc4ccccc4[C@@]4(C)OC(=O)NC4=O)c4cc(C(F)(F)F)ccc43)noc2c1,CHEMBL1947138,0
+COc1ccc2c(=O)c(-c3ccc4c(c3)OCO4)coc2c1,CHEMBL583578,0
+COc1ccc2c(=O)cc(CCc3ccccc3)oc2c1,CHEMBL4555353,0
+COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,CHEMBL6,0
+COc1ccc2c(c1)cc(CCCC(=O)O)n2S(=O)(=O)c1ccccc1,CHEMBL4068482,0
+COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2,CHEMBL12089,0
+COc1ccc2oc(CCc3ccccc3)cc(=O)c2c1,CHEMBL4453254,0
+COc1cccc(-c2nc(C)c(COc3cccc(C(=O)O)c3)o2)c1,CHEMBL4217487,0
+COc1cccc(-c2nc(C)c(COc3ccccc3C(=O)O)o2)c1,CHEMBL4205784,0
+COc1cccc(Cn2c(CCCc3ccc(OC(C)(C)C(=O)O)cc3)nn(Cc3ccc(C)cc3)c2=O)c1,CHEMBL4855604,0
+COc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)c1,CHEMBL3335647,0
+COc1cccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c1,CHEMBL4169731,0
+COc1cccc2c1[nH]c1c(CCC(OC)C(=O)c3nccc4c3[nH]c3ccccc34)ncc(OC)c12,CHEMBL1086620,0
+COc1cccc2c1[nH]c1c(CCn3ccc4c5n(c(=O)c(=O)cc3-5)c3ccccc43)ncc(OC)c12,CHEMBL3401863,0
+COc1cccc2ccc(-c3ccc(O)c4c(OC)cccc34)c(O)c12,CHEMBL5220260,0
+COc1ccccc1NC(=O)CC(C)=O,CHEMBL1873009,0
+COc1ccccc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1,CHEMBL4169333,0
+COc1ccccc1S(=O)(=O)n1c(CCCC(=O)O)cc2cc(C(F)(F)F)ccc21,CHEMBL4089775,0
+COc1cnc(CCn2ccc3c4n(c(=O)c(=O)cc2-4)c2ccccc32)c2c1c1ccccc1n2OC,CHEMBL3401864,0
+CS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3c(ccn3S(=O)(=O)c3cccc(F)c3)c2)c(C(F)(F)F)c1,CHEMBL5075652,0
+CS(=O)(=O)Nc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(C(F)(F)F)c1,CHEMBL5090821,0
+CS(=O)(=O)Oc1ccc(CCCC[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1,CHEMBL487561,0
+CS(=O)(=O)c1ccc(CCCC[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1,CHEMBL487562,0
+CSC1=N[C@@](C)(c2ccccc2)C(=O)N1Nc1ccccc1,CHEMBL1232792,0
+CSc1ccc(CCCC[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1,CHEMBL490015,0
+C[C@@H](C(=O)N1c2ccccc2[C@H](Nc2ccccc2)C[C@@H]1C)N1C(=O)C2CCCCC2C1=O,CHEMBL5401788,0
+C[C@@H](CCCOc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1)CC(=O)O,CHEMBL4210212,0
+C[C@@H](Oc1cc(Cn2c(=O)n(C(=O)c3ccc(Cl)cc3)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O,CHEMBL1946567,0
+C[C@@H](Oc1ccc(Cc2ccc(OCc3coc(-c4ccccc4)n3)cc2)cc1)C(=O)O,CHEMBL4073499,0
+C[C@@H]1CC2(OC3C[C@@]4(C)C5=CC[C@H]6C(C)(C)C(O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)C31)OC(O)C1(C)OC21,CHEMBL1455972,0
+C[C@@H]1CCCN1c1cc(-c2ccccc2O)nnc1N,CHEMBL5425250,0
+C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@@](O)(C(N)=O)C(F)(F)F)s1,CHEMBL2323021,0
+C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1,CHEMBL123292,0
+C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,CHEMBL384467,0
+C[C@@H]1C[C@]2(OC[C@]3(C)O[C@H]23)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@@H]12,CHEMBL2373279,0
+C[C@@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1,CHEMBL180928,0
+C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,CHEMBL1478,0
+C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,CHEMBL1365278,0
+C[C@H](Oc1ccc(Cc2ccc(OCc3coc(-c4ccccc4)n3)cc2)cc1)C(=O)O,CHEMBL4092600,0
+C[C@H]1CC(=O)C=C2C=CC(=C(CO)CO)[C@H](O)[C@@]21C,CHEMBL4454057,0
+C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1,CHEMBL454173,0
+C[C@H]1CCCCN1c1cc(-c2ccccc2O)nnc1N,CHEMBL5428009,0
+C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1,CHEMBL450613,0
+C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(F)cc3Cl)cc2O1,CHEMBL180123,0
+C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1,CHEMBL360240,0
+C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OCC4CC4)cc3Cl)cc2O1,CHEMBL178513,0
+C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OCC4CCC4)cc3Cl)cc2O1,CHEMBL360231,0
+C[C@]1(C(=O)O)OC[C@@H](CCCCc2ccc(Cl)cc2)CO1,CHEMBL448567,0
+C[C@]1(C(=O)O)OC[C@@H](CCCCc2ccc(F)cc2)CO1,CHEMBL505198,0
+C[C@]1(C(=O)O)OC[C@@H](CCCCc2ccc(O)cc2)CO1,CHEMBL487495,0
+C[C@]1(C(=O)O)OC[C@@H](CCCCc2ccc(OCc3ccccc3)cc2)CO1,CHEMBL487560,0
+C[C@]1(c2cccc(Cn3c(=O)n(-c4noc5cc(Cl)ccc45)c4ccccc43)c2)OC(=O)NC1=O,CHEMBL1947145,0
+C[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,CHEMBL1200585,0
+C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,CHEMBL1395,0
+C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,CHEMBL274826,0
+C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,CHEMBL27769,0
+C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,CHEMBL135,0
+C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,CHEMBL386630,0
+C[N+](C)(C)CC(O)CCl,CHEMBL1866981,0
+C[S+]([O-])c1ccc(CCCC[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1,CHEMBL508953,0
+Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,CHEMBL189,0
+Cc1c(Br)ccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C,CHEMBL4533202,0
+Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,CHEMBL408,0
+Cc1c(Cl)ccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C,CHEMBL4443400,0
+Cc1c(Cl)ccc2c(C(=O)O)cc(-c3ccccc3)nc12,CHEMBL1565327,0
+Cc1c(NC(=O)c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cccc1C(=O)O,CHEMBL3335656,0
+Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C,CHEMBL1205,0
+Cc1c(Oc2ccc(Cl)cc2)c2cccnc2n1Cc1cc(O[C@@H](C)C(=O)O)ccc1F,CHEMBL509369,0
+Cc1c(Oc2ccc(Cl)cc2)c2cccnc2n1Cc1ccc(F)c(O[C@@H](C)C(=O)O)c1,CHEMBL455130,0
+Cc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1C(=O)O,CHEMBL4515368,0
+Cc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1CC(=O)O,CHEMBL4476449,0
+Cc1cc(-c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1,CHEMBL4583953,0
+Cc1cc(-n2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O,CHEMBL5084631,0
+Cc1cc(/C(=N/OCc2nc(-c3ccccc3)oc2C)C2CCCCC2)ccc1OCC(=O)O,CHEMBL1644309,0
+Cc1cc(=O)n(-c2ccccc2)n1C,CHEMBL277474,0
+Cc1cc(=O)oc2cc(O)cc(O)c12,CHEMBL12252,0
+Cc1cc(C(=O)O)c2c(C(C)C)nn(-c3ccc(Cl)cc3)c2n1,CHEMBL4454999,0
+Cc1cc(C)cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3n2)c1,CHEMBL4159849,0
+Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1,CHEMBL3989403,0
+Cc1cc(CN2C(=O)CN(c3ccc(S(C)(=O)=O)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O,CHEMBL5429581,0
+Cc1cc(CN2C(=O)CN(c3ccccc3C(F)(F)F)C2=O)cc(C)c1OC(C)(C)C(=O)O,CHEMBL5426514,0
+Cc1cc(CN2Cc3ccccc3C2C(=O)Nc2ccccc2)ccc1OCC(=O)O,CHEMBL1643197,0
+Cc1cc(CN2Cc3ccccc3C2C(=O)O)ccc1OCC(=O)O,CHEMBL1643198,0
+Cc1cc(CNC(=O)c2cc(-c3ccc(-c4ccncc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O,CHEMBL471533,0
+Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)[nH]n2)ccc1OC(C)(C)C(=O)O,CHEMBL516824,0
+Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O,CHEMBL518348,0
+Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(CCN3CCOCC3)n2)ccc1OC(C)(C)C(=O)O,CHEMBL457062,0
+Cc1cc(CNC(=O)c2cc(-c3ccc(OCc4ccccc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O,CHEMBL473717,0
+Cc1cc(COc2ccc(C)c3c2CCC3)ccc1CCC(=O)O,CHEMBL5415488,0
+Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(F)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O,CHEMBL4860504,0
+Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,CHEMBL460648,0
+Cc1cc(Cn2ncn(-c3ccc(C#N)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O,CHEMBL5077836,0
+Cc1cc(Cn2ncn(-c3ccc(S(C)(=O)=O)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O,CHEMBL5080431,0
+Cc1cc(Cn2ncn(-c3ccccc3C(F)(F)F)c2=O)cc(C)c1OC(C)(C)C(=O)O,CHEMBL5073521,0
+Cc1cc(N2CCOCC2)cnc1NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)c(F)cc1Cl,CHEMBL5271038,0
+Cc1cc(Nc2cccc(C)c2C)nc(SCC(=O)O)n1,CHEMBL4439052,0
+Cc1cc(O)c(C(=O)/C=C/c2ccnc(F)c2)c(=O)o1,CHEMBL5408992,0
+Cc1cc(O)c(C(=O)/C=C/c2ccncc2)c(=O)o1,CHEMBL5407243,0
+Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,CHEMBL289277,0
+Cc1cc(OC(F)F)ccc1NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)c(F)cc1Cl,CHEMBL5267263,0
+Cc1cc(OC/C=C\C(C#CCn2cccn2)c2ccc(Br)cc2)ccc1OCC(=O)O,CHEMBL393988,0
+Cc1cc(OC/C=C\C(C#Cc2ccccc2)c2ccccc2)ccc1OCC(=O)O,CHEMBL234484,0
+Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1,CHEMBL1829174,0
+Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)[C@H](CC(=O)O)CO3)c1,CHEMBL5175124,0
+Cc1cc(OCc2csc(-c3ccccc3)n2)ccc1OCC(=O)O,CHEMBL4551127,0
+Cc1cc(OCc2nc(-c3ccccc3)c(-c3ccccc3)s2)ccc1OCC(=O)O,CHEMBL1080025,0
+Cc1cc(OCc2ncc(-c3ccccc3)o2)ccc1OCC(=O)O,CHEMBL4565807,0
+Cc1cc(OCc2nnc(-c3ccccc3)s2)ccc1OCC(=O)O,CHEMBL4462429,0
+Cc1cc(SCc2cc(-c3c(Cl)cccc3Cl)no2)ccc1OCC(=O)O,CHEMBL212666,0
+Cc1cc(SCc2cn(-c3ccc(C(F)(F)F)c(F)c3)nn2)ccc1OCC(=O)O,CHEMBL1170332,0
+Cc1cc(SCc2cn(-c3ccc(OC(F)(F)F)c(Cl)c3)nn2)ccc1OCC(=O)O,CHEMBL1170155,0
+Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,CHEMBL419564,0
+Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,CHEMBL1534,0
+Cc1ccc(-c2c(Cl)nc(C#N)n2S(=O)(=O)N(C)C)cc1,CHEMBL1863429,0
+Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,CHEMBL118,0
+Cc1ccc(-c2csc(COc3ccc(OCC(=O)O)c(C)c3)n2)cc1,CHEMBL1081756,0
+Cc1ccc(-c2nc(CCCCCO/N=C(/CCC(=O)O)c3ccccc3)c(C)o2)cc1,CHEMBL520272,0
+Cc1ccc(-c2nc(CCCCO/N=C(\CCC(=O)O)c3ccccc3)c(C)o2)cc1,CHEMBL481549,0
+Cc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C(F)(F)F)o2)cc1,CHEMBL273036,0
+Cc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)n2C)cc1,CHEMBL410030,0
+Cc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)o2)cc1,CHEMBL270960,0
+Cc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)o2)cc1C,CHEMBL271394,0
+Cc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)o2)cc1F,CHEMBL410704,0
+Cc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)s2)cc1,CHEMBL272017,0
+Cc1ccc(-c2nc(CCCOc3ccc(C[C@H]4CO[C@@](C)(C(=O)O)OC4)cc3)c(C)o2)cc1,CHEMBL467369,0
+Cc1ccc(-c2nc(CCOc3ccc(C[C@H]4CO[C@@](C)(C(=O)O)OC4)cc3)c(C)o2)cc1,CHEMBL513145,0
+Cc1ccc(-c2nc(CCOc3ccc(C[C@H]4CO[C@@](C)(C(=O)O)OC4)cc3)c(C)o2)s1,CHEMBL468160,0
+Cc1ccc(-c2nc(CCOc3ccc([C@H]4CO[C@@](C)(C(=O)O)OC4)cc3)c(C)o2)cc1,CHEMBL515003,0
+Cc1ccc(-c2nc(COc3ccc(C[C@H]4CO[C@@](C)(C(=O)O)OC4)cc3)c(C)o2)cc1,CHEMBL481551,0
+Cc1ccc(-c2nc(COc3ccc(C[C@H]4CO[C@@](C)(C(=O)O)OC4)cc3)c(C)o2)s1,CHEMBL468159,0
+Cc1ccc(/C=C/c2ccc(OCCCC(C)(C)C(=O)O)cc2)cc1,CHEMBL3753786,0
+Cc1ccc(C(=O)O)cc1NC(=O)c1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1,CHEMBL3335655,0
+Cc1ccc(C(=O)c2ccc(CSCC(NC(=O)OC(C)(C)C)C(=O)O)cc2)cc1,CHEMBL5191690,0
+Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,CHEMBL457,0
+Cc1ccc(CCCC[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1,CHEMBL489814,0
+Cc1ccc(COc2ccc(OCCCOc3ccc4[nH]cc(CC(=O)O)c4c3)cc2)cc1,CHEMBL3597404,0
+Cc1ccc(COc2cccc(OCCCOc3ccc4c(CC(=O)O)c[nH]c4c3)c2)cc1,CHEMBL3597409,0
+Cc1ccc(COc2cccc(OCCOc3ccc4[nH]cc(CC(=O)O)c4c3)c2)cc1,CHEMBL3597388,0
+Cc1ccc(COc2ccccc2OCCCOc2ccc3[nH]cc(CC(=O)O)c3c2)cc1,CHEMBL3597396,0
+Cc1ccc(COc2ccccc2OCCCOc2ccc3c(CC(=O)O)c[nH]c3c2)cc1,CHEMBL3597408,0
+Cc1ccc(Cl)cc1N/C(S)=N/CC(C)C,CHEMBL199418,0
+Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(CC(=O)O)c2=O)cc1,CHEMBL147086,0
+Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(Cc3ccc(C)cc3)c2=O)cc1,CHEMBL4866115,0
+Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(Cc3ccc(Cl)cc3)c2=O)cc1,CHEMBL4847453,0
+Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(Cc3ccc(F)cc3)c2=O)cc1,CHEMBL4879102,0
+Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(Cc3ccccc3)c2=O)cc1,CHEMBL4877444,0
+Cc1ccc(N2CCN([C@@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)C(=O)O)CC2)cc1,CHEMBL1090860,0
+Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)O,CHEMBL3335660,0
+Cc1ccc(Oc2cc3c(cn2)nc(COc2cccc(C(=O)O)c2)n3C)cc1,CHEMBL4177154,0
+Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)cc1,CHEMBL4176512,0
+Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3n2)c(C)c1,CHEMBL4162387,0
+Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3n2)cc1,CHEMBL4165832,0
+Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3n2)cc1C,CHEMBL4167767,0
+Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3n2)cc1F,CHEMBL4173064,0
+Cc1ccc(Oc2cccc(OCCCOc3ccc4[nH]cc(CC(=O)O)c4c3)c2)cc1,CHEMBL3597414,0
+Cc1ccc(S(=O)(=O)C(I)I)cc1,CHEMBL1884140,0
+Cc1ccc(S(=O)(=O)CCNC(=O)c2ccc(Cl)cc2)nc1,CHEMBL605207,0
+Cc1ccc([N+](=O)[O-])cc1C,CHEMBL1413373,0
+Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],CHEMBL259865,0
+Cc1ccc2[nH]c(-c3cccc(OCCCCCCCC(=O)O)c3)nc2c1,CHEMBL5207756,0
+Cc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)noc2c1,CHEMBL1946753,0
+Cc1ccc2c(c1)cc(CCCC(=O)O)n2S(=O)(=O)c1ccccc1,CHEMBL4095821,0
+Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O,CHEMBL1413787,0
+Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3,CHEMBL40583,0
+Cc1ccc2ccccc2c1[N+](=O)[O-],CHEMBL1452824,0
+Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O,CHEMBL1339340,0
+Cc1cccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)o2)c1,CHEMBL272466,0
+Cc1cccc(C(=O)O)c1NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,CHEMBL484465,0
+Cc1cccc(N(C)c2cc(Cl)nc(SCC(=O)O)n2)c1C,CHEMBL44078,0
+Cc1cccc(N2CCN([C@@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)C(=O)O)CC2)c1,CHEMBL1089177,0
+Cc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)n1,CHEMBL3098745,0
+Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1C(=O)O,CHEMBL495506,0
+Cc1cccc(Nc2cc(Br)nc(SCC(=O)O)n2)c1C,CHEMBL4459701,0
+Cc1cccc(Nc2cc(Cl)nc(OCC(=O)O)n2)c1C,CHEMBL274797,0
+Cc1cccc(Nc2cc(Cl)nc(OCCC(=O)O)n2)c1C,CHEMBL4439891,0
+Cc1cccc(Nc2cc(Cl)nc(SC(C(=O)O)c3ccccc3)n2)c1C,CHEMBL461409,0
+Cc1cccc(Nc2cc(Cl)nc(SC(C)(C)C(=O)O)n2)c1C,CHEMBL512563,0
+Cc1cccc(Nc2cc(Cl)nc(SC(C)C(=O)O)n2)c1C,CHEMBL454691,0
+Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1,CHEMBL4514313,0
+Cc1cccc(Nc2ccccc2C(=O)O)c1C,CHEMBL686,0
+Cc1cccc(Nc2ccnc(SCC(=O)O)n2)c1C,CHEMBL88917,0
+Cc1cccc(OCCOc2ccc3[nH]cc(CC(=O)O)c3c2)c1,CHEMBL3597313,0
+Cc1cccc(OCCOc2ccc3c(c2)c(CC(=O)O)cn3Cc2ccccc2)c1,CHEMBL3597386,0
+Cc1cccc(Oc2cc(Cl)nc(SCC(=O)O)n2)c1C,CHEMBL42489,0
+Cc1cccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c1,CHEMBL4176105,0
+Cc1cccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)noc12,CHEMBL1946571,0
+Cc1ccccc1Nc1cc(Cl)nc(SCC(=O)O)n1,CHEMBL4471255,0
+Cc1ccccc1OC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1,CHEMBL1087339,0
+Cc1ccccc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1,CHEMBL4168263,0
+Cc1cnc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c(C)c1,CHEMBL4164423,0
+Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N(C)Cc1ccc(OC(C)(C)C(=O)O)cc1,CHEMBL220926,0
+Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCCS(=O)(=O)c1ccccn1,CHEMBL3416765,0
+Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCCc1ccc(OC(C)(C)C(=O)O)cc1,CHEMBL221201,0
+Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(-c2c(O)c(=O)c2=O)cc1,CHEMBL254742,0
+Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(CNS(=O)(=O)C(F)(F)F)cc1,CHEMBL253520,0
+Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(NC(=O)C(F)(F)F)cc1,CHEMBL402100,0
+Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(NS(=O)(=O)C(C)C)cc1,CHEMBL254946,0
+Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(NS(=O)(=O)CC(F)(F)F)cc1,CHEMBL427890,0
+Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(NS(C)(=O)=O)cc1,CHEMBL254744,0
+Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)NS(=O)(=O)C(F)(F)F)cc1,CHEMBL254743,0
+Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OCc2nn[nH]n2)cc1,CHEMBL254540,0
+Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)Nc1ccc(OC(C)(C)C(=O)O)cc1,CHEMBL374355,0
+Cc1nc(-c2ccc(Cl)cc2)oc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1,CHEMBL1934479,0
+Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N(C)C1CCCN(c2cccc(C(=O)O)c2)C1,CHEMBL1934469,0
+Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NC1CCCN(c2ccc(C(=O)O)cc2)C1,CHEMBL1934475,0
+Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NC1CCCN(c2cccc(C(=O)O)c2)C1,CHEMBL1934317,0
+Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NC1CCCN(c2ccccc2C(=O)O)C1,CHEMBL1934474,0
+Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCC1CCCCN(c2cccc(C(=O)O)c2)C1,CHEMBL1934313,0
+Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCC1CCN(c2cccc(C(=O)O)c2)C1,CHEMBL1934312,0
+Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCC1CCN(c2cccc(C(=O)O)c2)CC1,CHEMBL1934311,0
+Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCC1CN(c2cccc(C(=O)O)c2)CCO1,CHEMBL1934314,0
+Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@@H]1CCCN(c2cccc(C(=O)O)c2)C1,CHEMBL1934477,0
+Cc1nc(-c2ccc(Cl)cc2)sc1CC(=O)NC1CCCN(c2cccc(C(=O)O)c2)C1,CHEMBL1934316,0
+Cc1nc(-c2ccc(Cl)cc2)sc1CNC(=O)C1CCCN(c2cccc(C(=O)O)c2)C1,CHEMBL1934315,0
+Cc1nc(-c2ccc(Cl)cc2)sc1CNC1CCCN(c2cccc(C(=O)O)c2)C1,CHEMBL1934470,0
+Cc1nc(-c2ccc(Cl)cc2)sc1COC1CCCN(c2cccc(C(=O)O)c2)C1,CHEMBL1934471,0
+Cc1nc(-c2ccc(Cl)cc2)sc1NC(=O)C1CCCN(c2cccc(C(=O)O)c2)C1,CHEMBL1934468,0
+Cc1nc(-c2ccc(F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1,CHEMBL219587,0
+Cc1nc(-c2ccc(F)cc2)sc1COc1ccc(S(=O)(=O)CC(=O)O)cc1,CHEMBL4210871,0
+Cc1nc(-c2ccc(N)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1,CHEMBL221254,0
+Cc1nc(-c2ccc(O)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1,CHEMBL376050,0
+Cc1nc(-c2ccc(OS(C)(=O)=O)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1,CHEMBL220751,0
+Cc1nc(-c2ccc([N+](=O)[O-])cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1,CHEMBL218637,0
+Cc1nc(-c2ccc([N+](=O)[O-])cc2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1,CHEMBL1934486,0
+Cc1nc(-c2cccc(C(F)(F)F)c2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1,CHEMBL375760,0
+Cc1nc(-c2cccc(C(F)(F)F)c2)sc1CNCc1ccc(OC(C)(C)C(=O)O)cc1,CHEMBL3354989,0
+Cc1nc(-c2ccccc2)sc1COc1ccc(S(=O)(=O)CC(=O)O)cc1,CHEMBL4210415,0
+Cc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1,CHEMBL1093532,0
+Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1,CHEMBL365100,0
+Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,CHEMBL1191,0
+Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1,CHEMBL4176503,0
+Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCCC[C@H]1CO[C@@](C)(C(=O)O)OC1,CHEMBL271776,0
+Cc1oc(-c2ccc(Cl)cc2)nc1CCCC[C@H]1CO[C@@](C)(C(=O)O)OC1,CHEMBL271775,0
+Cc1oc(-c2ccccc2)nc1C/C=C/c1ccc(C[C@@H](C(=O)O)n2cccc2)cc1,CHEMBL479002,0
+Cc1oc(-c2ccccc2)nc1C/C=C/c1ccc(C[C@H](C(=O)O)n2cccc2)cc1,CHEMBL477094,0
+Cc1oc(-c2ccccc2)nc1CCCCCCOC(C)(C)C(=O)O,CHEMBL401811,0
+Cc1oc(-c2ccccc2)nc1CCCCC[C@H]1CO[C@@](C)(C(=O)O)OC1,CHEMBL270835,0
+Cc1oc(-c2ccccc2)nc1CCCC[C@H]1CO[C@@H](C(=O)O)OC1,CHEMBL401983,0
+Cc1oc(-c2ccccc2)nc1CCCC[C@H]1CO[C@@](C)(C(=O)O)OC1,CHEMBL401616,0
+Cc1oc(-c2ccccc2)nc1CCCC[C@H]1CO[C@@](CC(C)C)(C(=O)O)OC1,CHEMBL271873,0
+Cc1oc(-c2ccccc2)nc1CCCC[C@H]1CO[C@](C)(C(=O)O)OC1,CHEMBL401712,0
+Cc1oc(-c2ccccc2)nc1CCC[C@H]1CO[C@@](C)(C(=O)O)OC1,CHEMBL255971,0
+Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1,CHEMBL477095,0
+Cc1oc(-c2ccccc2)nc1CCNc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1,CHEMBL477323,0
+Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2C(=O)NOC2=O)cc1,CHEMBL293526,0
+Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,CHEMBL1089634,0
+Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1,CHEMBL1089632,0
+Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCN(c3cccc(Cl)c3)CC2)cc1,CHEMBL1090861,0
+Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCN(c3ccccc3)CC2)cc1,CHEMBL1090859,0
+Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCN(c3ccccc3)CC2)cc1Br,CHEMBL1090557,0
+Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1,CHEMBL467349,0
+Cc1oc(-c2ccccc2)nc1CCOc1ccc([C@H]2CO[C@@](C)(C(=O)O)OC2)cc1,CHEMBL476719,0
+Cc1oc(-c2ccccc2)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12,CHEMBL1778732,0
+Cc1oc(-c2ccccc2)nc1CN(C)Cc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1,CHEMBL516129,0
+Cc1oc(-c2ccccc2)nc1COc1ccc(Cc2ccc(OC(C)C(=O)O)cc2)cc1,CHEMBL4100336,0
+Cc1oc(-c2ccccc2)nc1COc1ccc([C@H]2CO[C@@](C)(C(=O)O)OC2)cc1,CHEMBL513916,0
+Cc1oc(-c2ccccc2)nc1Cc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1,CHEMBL256013,0
+Cc1oc(-c2ccccc2)nc1Cc1ccc([C@H]2CO[C@@](C)(C(=O)O)OC2)cc1,CHEMBL402186,0
+Cc1oc(-c2ccccc2)nc1Cc1cccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)c1,CHEMBL404439,0
+Cc1oc(-c2ccccc2)nc1Cc1cccc([C@H]2CO[C@@](C)(C(=O)O)OC2)c1,CHEMBL270836,0
+Cc1oc(C(C)(C)C)nc1CCOc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1,CHEMBL512789,0
+Cc1oc(C(C)(C)C)nc1COc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1,CHEMBL466952,0
+Cc1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(C(F)(F)F)cc1,CHEMBL209595,0
+Cc1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccccc1[N+](=O)[O-],CHEMBL378881,0
+Cc1onc(-c2ccccc2)c1COc1ccc(CCCC(=O)O)cc1,CHEMBL4633687,0
+Cc1sc(-c2ccc(Cl)cc2)nc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1,CHEMBL1934478,0
+Cc1sc(-c2ccccc2)nc1CNc1ccc(OCC(=O)O)c(F)c1,CHEMBL4472821,0
+Cc1sc(-c2ccccc2)nc1COc1ccc(OCC(=O)O)c(F)c1,CHEMBL4465154,0
+ClC(Cl)(Cl)Cl,CHEMBL44814,0
+ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl,CHEMBL1526721,0
+ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl,CHEMBL44072,0
+ClC1=C(Cl)[C@@]2(Cl)[C@H]3C[C@@H](Cl)[C@H](Cl)[C@H]3[C@@]1(Cl)C2(Cl)Cl,CHEMBL1881631,0
+ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H]([C@@H]4C=C[C@H]3C4)[C@]1(Cl)C2(Cl)Cl,CHEMBL1878318,0
+Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1,CHEMBL196590,0
+Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,CHEMBL1670,0
+Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,CHEMBL1201049,0
+Clc1ccc([C@@]2(Cn3cncn3)C[C@H](Br)CO2)c(Cl)c1,CHEMBL1888414,0
+Cn1c(-c2ccccc2)c(CCc2ccccc2)c2cc(CC(=O)O)ccc21,CHEMBL111841,0
+Cn1c(-c2ccccc2)c(CCc2ccccc2)c2cc(OCC(=O)O)ccc21,CHEMBL275682,0
+Cn1c(=O)[nH]c(=O)n(C2CCCCC2)c1=O,CHEMBL1876884,0
+Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(Cl)c(F)c3)nc21,CHEMBL4161332,0
+Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(Cl)cc3)cc21,CHEMBL4161407,0
+Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(F)cc3)cc21,CHEMBL4172725,0
+Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(F)cc3)nc21,CHEMBL4176443,0
+Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc4c(c3)CCC4)nc21,CHEMBL4163093,0
+Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc4c(c3)OCC4)nc21,CHEMBL4173802,0
+Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cccc(C(F)(F)F)c3)cc21,CHEMBL4169279,0
+Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cccc(Cl)c3)cc21,CHEMBL4163237,0
+Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cccc(F)c3)cc21,CHEMBL4164824,0
+Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cccc(OC(F)(F)F)c3)cc21,CHEMBL4176459,0
+Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccccc3)cc21,CHEMBL4167709,0
+Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccccc3)nc21,CHEMBL4169260,0
+Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccccc3F)cc21,CHEMBL4159798,0
+Cn1c(COc2cccc(C(=O)O)c2)nc2cnc(Oc3ccc(Cl)c(F)c3)cc21,CHEMBL4167180,0
+Cn1c(COc2cccc(C(=O)O)c2)nc2cnc(Oc3ccc4c(c3)CCC4)cc21,CHEMBL4166946,0
+Cn1c(COc2cccc(C(=O)O)c2)nc2cnc(Oc3ccc4c(c3)OCC4)cc21,CHEMBL4174837,0
+Cn1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1,CHEMBL1887342,0
+Cn1cc(CC(=O)O)c2cc(OCCCOc3cccc(OCc4ccc(Cl)cc4)c3)ccc21,CHEMBL3597432,0
+Fc1ccc(Br)cc1,CHEMBL1876826,0
+Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1,CHEMBL1869863,0
+N#CC(Br)(Br)C(N)=O,CHEMBL1878278,0
+N#CC(CCc1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1,CHEMBL1879687,0
+N#CSCSc1nc2ccccc2s1,CHEMBL1903976,0
+N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl,CHEMBL468167,0
+N#Cc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(CC(=O)O)c2)cc1,CHEMBL3393184,0
+N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F,CHEMBL101326,0
+N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1,CHEMBL935,0
+N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1,CHEMBL1609459,0
+NC(=N\CCCCCC/N=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,CHEMBL486819,0
+NC(=O)c1cc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)ccc1Cl,CHEMBL5408469,0
+NC(CSCc1ccc(C(=O)c2ccccc2)cc1)C(=O)O,CHEMBL5173310,0
+N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,CHEMBL1624,0
+N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O,CHEMBL852,0
+Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl,CHEMBL461349,0
+Nc1c2ccccc2nc2ccccc12,CHEMBL1308088,0
+Nc1cc(Cl)c(O)c(Cl)c1,CHEMBL1454590,0
+Nc1cc(Cl)c([N+](=O)[O-])cc1O,CHEMBL1588831,0
+Nc1cc(S(=O)(=O)O)ccc1O,CHEMBL1455467,0
+Nc1ccc(-c2ccc(N)c(O)c2)cc1O,CHEMBL85811,0
+Nc1ccc(Cl)cc1N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1,CHEMBL5428556,0
+Nc1ccc(Nc2ccccc2)cc1,CHEMBL572203,0
+Nc1ccc(Oc2ccc(N)cc2)cc1,CHEMBL354663,0
+Nc1ccc(Sc2ccc(N)cc2)cc1,CHEMBL348856,0
+Nc1ccc([N+](=O)[O-])c(N)c1,CHEMBL1427182,0
+Nc1ccc2cc3ccccc3cc2c1,CHEMBL83154,0
+Nc1cccc2c(N)cccc12,CHEMBL538965,0
+Nc1ccccc1-c1ccccc1,CHEMBL296021,0
+Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,CHEMBL1619,0
+Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,CHEMBL585,0
+Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CC3)n2)cc1C(F)(F)F,CHEMBL3715238,0
+O=C(CCl)c1ccc(Cl)cc1Cl,CHEMBL1569226,0
+O=C(CCl)c1ccccc1,CHEMBL105712,0
+O=C(Cc1ccccc1)NC(CSCc1ccccc1)C(=O)O,CHEMBL5184438,0
+O=C(Cl)c1ccccc1[N+](=O)[O-],CHEMBL1897082,0
+O=C(NC(CSCc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)OCc1ccccc1,CHEMBL5193822,0
+O=C(NC(CSCc1ccc(C(=O)c2ccccc2)cc1)C(=O)O)OCc1ccccc1,CHEMBL5196394,0
+O=C(NC(CSCc1ccc(C(=O)c2ccccc2)cc1)C(=O)O)c1ccccc1,CHEMBL5171949,0
+O=C(NC(CSCc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)O)OCc1ccccc1,CHEMBL5173673,0
+O=C(NCCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1,CHEMBL598372,0
+O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(F)cc1,CHEMBL3740956,0
+O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1cccc2ccccc12,CHEMBL3740403,0
+O=C(NCCS(=O)(=O)c1ccccn1)c1ccc(Cl)cc1,CHEMBL597350,0
+O=C(NCc1ccc(Cn2cccc2C(=O)O)cc1)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3,CHEMBL2180633,0
+O=C(NCc1ccc(Cn2cccc2C(=O)O)cc1)Nc1ccc(OC(F)(F)F)cc1,CHEMBL2180636,0
+O=C(NCc1ccc(NS(=O)(=O)C(F)(F)F)cc1)c1ccc(-c2ccc(Cl)cc2)cc1,CHEMBL252675,0
+O=C(NCc1ccc(NS(=O)(=O)C2CC2)cc1C(F)(F)F)c1ccc2c(ccn2Cc2cccc(F)c2)c1,CHEMBL5084336,0
+O=C(NCc1cccc(Cn2cccc2C(=O)O)c1)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3,CHEMBL2180632,0
+O=C(NCc1cccc(Cn2cccc2C(=O)O)c1)NC1CCCCC1,CHEMBL2180629,0
+O=C(NCc1cccc(Cn2cccc2C(=O)O)c1)Nc1ccc(OC(F)(F)F)cc1,CHEMBL2180635,0
+O=C(NCc1ccccc1C(F)(F)F)c1ccc(-c2nnn[nH]2)cc1,CHEMBL3764333,0
+O=C(NCc1ccccc1C(F)(F)F)c1ccc(C2CC2C(=O)O)cc1,CHEMBL3765766,0
+O=C(NCc1ccccc1C(F)(F)F)c1ccc(CC(C(=O)O)c2ccccc2)cc1,CHEMBL3764453,0
+O=C(NCc1ccccc1Cn1cccc1C(=O)O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3,CHEMBL2180631,0
+O=C(NCc1ccccc1Cn1cccc1C(=O)O)NC1CCCCC1,CHEMBL2180628,0
+O=C(NCc1ccccc1Cn1cccc1C(=O)O)Nc1ccc(OC(F)(F)F)cc1,CHEMBL2180634,0
+O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(Sc1nc2cc(Cl)ccc2s1)c1ccccc1,CHEMBL3779912,0
+O=C(Nc1ccc(I)cc1)NC1CCCCC1,CHEMBL1231797,0
+O=C(Nc1ccc(Oc2ncccn2)cc1C(=O)O)c1ccc(Cl)cc1Cl,CHEMBL1204498,0
+O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,CHEMBL1448,0
+O=C(Nc1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl,CHEMBL1076544,0
+O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1Cl,CHEMBL510698,0
+O=C(Nn1cc([N+](=O)[O-])cn1)c1cccc(COc2ccc(Br)cc2)c1,CHEMBL2064742,0
+O=C(O)C(Cc1ccc(OCCOc2ccc3c(c2)NCCC3)cc1)C(=O)O,CHEMBL118576,0
+O=C(O)C(Cc1ccc(OCCOc2ccc3ccccc3c2)cc1)C(=O)O,CHEMBL323672,0
+O=C(O)C(Cc1ccc(OCCn2c(=O)sc3cc(/C=C/c4cc(O)cc(O)c4)ccc32)cc1)OCC(F)(F)F,CHEMBL4160416,0
+O=C(O)C(Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)c1ccccc1,CHEMBL1171851,0
+O=C(O)C1(C(=O)Nc2ccc(Cl)cc2Cl)CC1,CHEMBL1904079,0
+O=C(O)C1(O)c2ccccc2-c2ccc(Cl)cc21,CHEMBL1904254,0
+O=C(O)C1C(c2ccccc2)C(C(=O)N2CCCCC2)C1c1ccccc1,CHEMBL1087461,0
+O=C(O)C1C(c2ccccc2)C(C(=O)N2CCOCC2)C1c1ccccc1,CHEMBL1087465,0
+O=C(O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1,CHEMBL1098368,0
+O=C(O)C1C(c2ccccc2)C(C(=O)OCCCO)C1c1ccccc1,CHEMBL1087831,0
+O=C(O)C1C(c2ccccc2)C(C(=O)OCCO)C1c1ccccc1,CHEMBL1087830,0
+O=C(O)C1C(c2ccccc2)C(C(=O)Oc2ccc(O)cc2)C1c1ccccc1,CHEMBL1097687,0
+O=C(O)C1Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)ccc2O1,CHEMBL363154,0
+O=C(O)CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3,CHEMBL1362332,0
+O=C(O)CC1=C/C(=C\c2cccc3ccccc23)c2ccc(F)cc21,CHEMBL515204,0
+O=C(O)CC1CCC2(CC1)CCN(c1cc(OC(F)(F)F)ccc1Cl)CC2,CHEMBL3919973,0
+O=C(O)CCC(=O)OCCC1CCN(c2nc3ccc(Cl)cc3s2)CC1,CHEMBL5201091,0
+O=C(O)CCC(=O)OCCN1CCN(c2nc3ccc(Cl)cc3s2)CC1,CHEMBL5188473,0
+O=C(O)CCCCC1CCSS1,CHEMBL33864,0
+O=C(O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2,CHEMBL215387,0
+O=C(O)CCCCCCc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1,CHEMBL1813190,0
+O=C(O)CCCCCNC(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1,CHEMBL3263245,0
+O=C(O)CCCCCOc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1,CHEMBL1813193,0
+O=C(O)CCCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1,CHEMBL4065772,0
+O=C(O)CCCCc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1,CHEMBL1813189,0
+O=C(O)CCCNC(=O)c1ccccc1NC(=O)C(c1ccccc1)c1ccccc1,CHEMBL3263238,0
+O=C(O)CCCNC(=O)c1ccccc1NC(=O)c1ccc(-c2ccccc2)cc1,CHEMBL3263231,0
+O=C(O)CCCNC(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1,CHEMBL3263236,0
+O=C(O)CCCNC(=O)c1ccccc1NC(=O)c1cccc(-c2ccccc2)c1,CHEMBL3263232,0
+O=C(O)CCCNC(=O)c1ccccc1NC(=O)c1cccc2ccccc12,CHEMBL3263237,0
+O=C(O)CCCNC(=O)c1ccccc1NC(=O)c1ccccc1-c1ccccc1,CHEMBL3263233,0
+O=C(O)CCCOc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1,CHEMBL1813192,0
+O=C(O)CCCOc1ccc(Cl)cc1Cl,CHEMBL1892377,0
+O=C(O)CCCc1c[nH]c2ccccc12,CHEMBL582878,0
+O=C(O)CCCc1cc(-c2cc(Cl)cc(Cl)c2)n(-c2ccccc2)n1,CHEMBL4862605,0
+O=C(O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccccc1,CHEMBL4079308,0
+O=C(O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccccc1Cl,CHEMBL4090691,0
+O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ccccc2c1,CHEMBL4063529,0
+O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2nc[nH]c2c1,CHEMBL4075456,0
+O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2nsnc2c1,CHEMBL4088168,0
+O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1cccc2ccccc12,CHEMBL4062472,0
+O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,CHEMBL515,0
+O=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1,CHEMBL4445524,0
+O=C(O)CCOc1nc(Nc2cccc3c2CCC3)cc(C(F)(F)F)n1,CHEMBL4518775,0
+O=C(O)CCc1cc(-c2cc(Cl)cc(Cl)c2)n(-c2ccc(Cl)cc2)n1,CHEMBL4849999,0
+O=C(O)CCc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1,CHEMBL3763787,0
+O=C(O)CCc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1,CHEMBL1813188,0
+O=C(O)CCc1ccc(CNC(=O)c2cccc(CNC(=O)c3ccccc3)c2)cc1,CHEMBL2403509,0
+O=C(O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1,CHEMBL207881,0
+O=C(O)CCc1ccc(OCCN(CCc2ccccc2)c2nc3ccccc3s2)cc1,CHEMBL391179,0
+O=C(O)CCc1ccc(OCCN(Cc2ccccn2)c2nc3ccccc3s2)cc1,CHEMBL247506,0
+O=C(O)CCc1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1F,CHEMBL4783190,0
+O=C(O)CCc1ccc2[nH]c(-c3ccccc3)c(CCc3ccccc3)c2c1,CHEMBL326947,0
+O=C(O)CCc1cccc(OCCC2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1,CHEMBL5203379,0
+O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,CHEMBL1071,0
+O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,CHEMBL1863868,0
+O=C(O)COCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1,CHEMBL4087194,0
+O=C(O)COc1cc(Cl)c(Cl)cc1Cl,CHEMBL194458,0
+O=C(O)COc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1,CHEMBL1813191,0
+O=C(O)COc1ccc(COc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc1F,CHEMBL5208754,0
+O=C(O)COc1ccc(Cl)cc1Cl,CHEMBL367623,0
+O=C(O)COc1ccc(OCc2csc(-c3ccccc3)n2)cc1F,CHEMBL4457107,0
+O=C(O)COc1ccc(OCc2nc(-c3ccccc3)cs2)cc1F,CHEMBL4463216,0
+O=C(O)COc1ccc(OCc2ncc(-c3ccccc3)o2)cc1F,CHEMBL4584872,0
+O=C(O)COc1ccc(OCc2ncc(-c3ccccc3)s2)cc1F,CHEMBL4522702,0
+O=C(O)COc1ccc(OCc2nnc(-c3ccccc3)o2)cc1F,CHEMBL4567866,0
+O=C(O)COc1ccc(OCc2nnc(-c3ccccc3)s2)cc1F,CHEMBL4532203,0
+O=C(O)COc1cccc(CN(CCCOc2ccccc2)c2nc3ccccc3o2)c1,CHEMBL248119,0
+O=C(O)COc1nc(Cl)c(Cl)cc1Cl,CHEMBL1865925,0
+O=C(O)CS(=O)(=O)c1ccc(OCCCOc2cccc(Cl)c2)cc1,CHEMBL4291763,0
+O=C(O)CSc1nc(Cl)cc(Nc2ccc(Nc3ccccc3)cc2)n1,CHEMBL3318036,0
+O=C(O)CSc1nc(Cl)cc(Nc2cccc3c2CCC3)n1,CHEMBL459521,0
+O=C(O)CSc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1,CHEMBL3091496,0
+O=C(O)CSc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1,CHEMBL518507,0
+O=C(O)C[C@@H](c1ccc(OCc2ccc3nc(-c4ccccc4)nn3c2)cc1)c1ccon1,CHEMBL4778264,0
+O=C(O)Cc1c[nH]c2cc(OCCCOc3cccc(OCc4ccc(Cl)cc4)c3)ccc12,CHEMBL3597410,0
+O=C(O)Cc1c[nH]c2ccc(OCCCOc3ccc(OCc4ccc(Cl)cc4)cc3)cc12,CHEMBL3597405,0
+O=C(O)Cc1c[nH]c2ccc(OCCCOc3cccc(OCc4ccc(Cl)cc4)c3)cc12,CHEMBL3597401,0
+O=C(O)Cc1c[nH]c2ccc(OCCCOc3cccc(OCc4ccc(F)cc4)c3)cc12,CHEMBL3597425,0
+O=C(O)Cc1c[nH]c2ccc(OCCCOc3cccc(OCc4ccccc4)c3)cc12,CHEMBL3597423,0
+O=C(O)Cc1c[nH]c2ccc(OCCCOc3cccc(Oc4ccccc4)c3)cc12,CHEMBL3597413,0
+O=C(O)Cc1c[nH]c2ccc(OCCCOc3ccccc3OCc3ccc(Cl)cc3)cc12,CHEMBL3597397,0
+O=C(O)Cc1c[nH]c2ccc(OCCOc3cccc(Cl)c3)cc12,CHEMBL3597314,0
+O=C(O)Cc1c[nH]c2ccc(OCCOc3cccc(OCc4ccc(C(F)(F)F)cc4)c3)cc12,CHEMBL3597390,0
+O=C(O)Cc1c[nH]c2ccc(OCCOc3cccc(OCc4ccc(Cl)cc4)c3)cc12,CHEMBL3597389,0
+O=C(O)Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc3ccccc3c2)cc1,CHEMBL3263249,0
+O=C(O)Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCc3ccc(F)cc3)c2c1,CHEMBL116043,0
+O=C(O)Cc1ccc2[nH]c(-c3ccccc3)c(-c3ccccc3)c2c1,CHEMBL113587,0
+O=C(O)Cc1ccc2[nH]c(-c3ccccc3)c(CCc3ccccc3)c2c1,CHEMBL331798,0
+O=C(O)Cc1ccc2[nH]c(-c3ccccc3)c(Cc3ccccc3)c2c1,CHEMBL113006,0
+O=C(O)Cc1ccc2[nH]c(-c3ccccc3)cc2c1,CHEMBL115137,0
+O=C(O)Cc1ccc2[nH]cc(CCc3ccccc3)c2c1,CHEMBL115310,0
+O=C(O)Cc1cccc(COc2cccc3c2CCC3)c1,CHEMBL5418573,0
+O=C(O)Cc1cccc(OCC2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1,CHEMBL5199251,0
+O=C(O)Cc1cn(Cc2ccccc2)c2ccc(OCCOc3cccc(Cl)c3)cc12,CHEMBL3597387,0
+O=C(O)Cn1ccc2c(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)cccc21,CHEMBL200984,0
+O=C(O)Cn1ccc2c(OCCCOc3ccc4cc(C(=O)c5ccccc5)ccc4c3)cccc21,CHEMBL383132,0
+O=C(O)Cn1ccc2cc(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)ccc21,CHEMBL202240,0
+O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccccc2)cc1,CHEMBL522936,0
+O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2)cc1,CHEMBL191275,0
+O=C(O)c1cc(-c2ccccc2)nc2ccccc12,CHEMBL348000,0
+O=C(O)c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1O,CHEMBL1428964,0
+O=C(O)c1cc(Br)cc(NCc2ccc(OCc3ccc(F)cc3)cc2)c1,CHEMBL4476782,0
+O=C(O)c1cc(F)cc(NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c1,CHEMBL5289051,0
+O=C(O)c1cc(F)cc(NCc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,CHEMBL5290621,0
+O=C(O)c1cc(F)cc(NCc2ccc(-c3ccc(F)cc3)cc2)c1,CHEMBL5285590,0
+O=C(O)c1cc(F)cc(NCc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c1,CHEMBL5273730,0
+O=C(O)c1cc(F)cc(NCc2ccc(OCc3ccc(F)cc3)cc2)c1,CHEMBL4454550,0
+O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,CHEMBL418068,0
+O=C(O)c1cc(O)c2ccccc2c1O,CHEMBL1232286,0
+O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],CHEMBL222440,0
+O=C(O)c1cc2ccccc2cc1O,CHEMBL229301,0
+O=C(O)c1ccc(-c2ccc(C(=O)NCc3ccccc3C(F)(F)F)cc2)cc1,CHEMBL3765559,0
+O=C(O)c1ccc(-c2ccc(OCCCO)c(CNC(=O)c3ccc(C(F)(F)F)cc3F)c2)cc1,CHEMBL1254357,0
+O=C(O)c1ccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)cc1,CHEMBL218497,0
+O=C(O)c1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1,CHEMBL1813187,0
+O=C(O)c1ccc(CNC(=O)c2ccccc2NC(=O)c2ccc3ccccc3c2)cc1,CHEMBL3263248,0
+O=C(O)c1ccc(COc2ccc3ccccc3c2/C=N/c2ccc(N3CCOCC3)cc2)cc1,CHEMBL491237,0
+O=C(O)c1ccc(Cl)cc1Cl,CHEMBL1492029,0
+O=C(O)c1ccc(NC(=O)c2ccccc2NC(=O)c2ccc3ccccc3c2)cc1,CHEMBL3263246,0
+O=C(O)c1ccc(O)cc1O,CHEMBL328910,0
+O=C(O)c1ccc([N+](=O)[O-])cc1,CHEMBL101263,0
+O=C(O)c1cccc(-c2ccc(C(=O)NCc3ccccc3C(F)(F)F)cc2)c1,CHEMBL3765522,0
+O=C(O)c1cccc(NC(=O)c2c(Cl)cccc2NC(=O)c2ccc(C(F)(F)F)cc2)c1,CHEMBL3393176,0
+O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1,CHEMBL3335629,0
+O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc3c(c2)OCO3)c1,CHEMBL3335625,0
+O=C(O)c1cccc(NCc2ccc(OCc3ccc(F)cc3)cc2)c1,CHEMBL4564731,0
+O=C(O)c1cccc(NCc2ccc(OCc3ccc(F)cc3F)cc2)c1,CHEMBL4466987,0
+O=C(O)c1cccc(OCCC2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1,CHEMBL5201555,0
+O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,CHEMBL23588,0
+O=C(O)c1ccccc1[N+](=O)[O-],CHEMBL114719,0
+O=C(O)c1nc(Cl)ccc1Cl,CHEMBL1888896,0
+O=C(OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)c1ccccc1,CHEMBL1533629,0
+O=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1,CHEMBL1304981,0
+O=C(Oc1ccccc1)c1cccc(C(=O)Oc2ccccc2)c1,CHEMBL1879622,0
+O=C(c1ccccc1)c1ccc(O)c(O)c1O,CHEMBL1527,0
+O=C/C(Cl)=C(/Cl)C(=O)O,CHEMBL1879926,0
+O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl,CHEMBL192627,0
+O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,CHEMBL318782,0
+O=C1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl,CHEMBL462576,0
+O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl,CHEMBL1893263,0
+O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl,CHEMBL388676,0
+O=C1C=C2C(=CCOC2O)O1,CHEMBL294018,0
+O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1,CHEMBL572,0
+O=C1CSC(=O)N1Cc1ccc2[nH]c(-c3ccccc3)c(CCc3ccccc3)c2c1,CHEMBL115448,0
+O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,CHEMBL9352,0
+O=C1NC(=O)C(Cc2ccc(/N=N/c3ccccc3)cc2)S1,CHEMBL4762401,0
+O=C1NC(=O)C(Cc2ccc(OCCN3COc4ccccc4C3=O)cc2)S1,CHEMBL1491825,0
+O=C1NC(=O)C(c2ccc(OCCCOc3ccc(Oc4ccccc4)cc3)cc2)S1,CHEMBL50259,0
+O=C1NC(=S)NC(=O)C1=Cc1ccc(/N=N/c2ccccc2)cc1,CHEMBL4751113,0
+O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccccc2)c(Cl)c1,CHEMBL2064741,0
+O=C1OC(O)C(C(Cl)Cl)=C1Cl,CHEMBL1450607,0
+O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,CHEMBL63857,0
+O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21,CHEMBL1535689,0
+O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21,CHEMBL40275,0
+O=C1c2cccc(O)c2C(=O)c2c(O)cccc21,CHEMBL53418,0
+O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1,CHEMBL1486465,0
+O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl,CHEMBL1883819,0
+O=C=Nc1ccc(Cl)c(Cl)c1,CHEMBL1565705,0
+O=CN1CCc2c([nH]c3ccccc23)C1c1cccc2cccnc12,CHEMBL1873151,0
+O=NN(c1ccccc1)c1ccccc1,CHEMBL165491,0
+O=Nc1ccc(Nc2ccccc2)cc1,CHEMBL1600998,0
+O=P(O)(OCO)OCCC#CC#CCCCCCC/C=C/I,CHEMBL3786680,0
+O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr,CHEMBL1904600,0
+O=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1)c1cccc(F)c1,CHEMBL378160,0
+O=S(=O)(c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl,CHEMBL437926,0
+O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,CHEMBL62136,0
+O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,CHEMBL194399,0
+O=[N+]([O-])c1c2ccccc2cc2ccccc12,CHEMBL166112,0
+O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl,CHEMBL1878267,0
+O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1,CHEMBL167423,0
+O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,CHEMBL1323785,0
+O=[N+]([O-])c1ccc2[nH]cnc2c1,CHEMBL164921,0
+O=[N+]([O-])c1ccc2c3c(cccc13)CC2,CHEMBL423081,0
+O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34,CHEMBL167395,0
+O=[N+]([O-])c1cccc(C(F)(F)F)c1,CHEMBL1906156,0
+O=c1[nH][nH]c(=O)c2cc([N+](=O)[O-])ccc12,CHEMBL1870887,0
+O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,CHEMBL1423,0
+O=c1c(-c2ccc(F)cc2)coc2cc(O)ccc12,CHEMBL583378,0
+O=c1c(-c2ccc(O)cc2)coc2cc(O)c(O)cc12,CHEMBL239156,0
+O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,CHEMBL44,0
+O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,CHEMBL8145,0
+O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12,CHEMBL486176,0
+O=c1c(-c2ccc3c(c2)OCO3)coc2cc(OC3CCCCO3)ccc12,CHEMBL575283,0
+O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,CHEMBL150,0
+O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12,CHEMBL1512355,0
+O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12,CHEMBL309490,0
+O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12,CHEMBL222556,0
+O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,CHEMBL28,0
+O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12,CHEMBL294878,0
+O=c1cc(-c2ccc(O)cc2)oc2ccc(O)cc12,CHEMBL484663,0
+O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12,CHEMBL484662,0
+O=c1cc(-c2cccc(O)c2)oc2cc(O)ccc12,CHEMBL253786,0
+O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,CHEMBL117,0
+O=c1cc(-c2ccccc2)oc2cc(O)cc(OCc3ccc(F)cc3)c12,CHEMBL5281470,0
+O=c1cc(-c2ccccc2)oc2cc(OCc3ccccc3)cc(O)c12,CHEMBL165418,0
+O=c1cc(-c2ccccc2)oc2ccccc12,CHEMBL275638,0
+O=c1cc(-c2ccccc2O)oc2cc(O)ccc12,CHEMBL475908,0
+O=c1cc(CCc2ccccc2)oc2ccccc12,CHEMBL481060,0
+O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1,CHEMBL453863,0
+O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12,CHEMBL30707,0
+OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl,CHEMBL228511,0
+OC[C@@H]1CCC[C@H](c2ccc(O)cc2)CC1,CHEMBL4290786,0
+OC[C@H]1CC[C@H](c2ccc(O)cc2)CC1,CHEMBL4526434,0
+OC[C@H]1O[C@@H](O[C@H](CCc2ccc(O)cc2)C[C@H](O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL516827,0
+O[C@@H]1C[C@@H]2C[C@]2(Cn2cnc3c(NCc4cccc(Br)c4)ncnc32)[C@@H]1O,CHEMBL5410253,0
+O[C@@H]1C[C@@H]2C[C@]2(Cn2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@@H]1O,CHEMBL5415125,0
+O[C@@H]1C[C@@H]2C[C@]2(Cn2cnc3c(NCc4cccc(F)c4)nc(Cl)nc32)[C@@H]1O,CHEMBL5404828,0
+O[C@@H]1C[C@@H]2C[C@]2(Cn2cnc3c(NCc4cccc(F)c4)ncnc32)[C@@H]1O,CHEMBL5424440,0
+O[C@@H]1C[C@@H]2C[C@]2(Cn2cnc3c(NCc4cccc(I)c4)ncnc32)[C@@H]1O,CHEMBL5404229,0
+O[C@@H]1[C@H](O)C=C[C@H]1Cn1cnc2c(NCc3cccc(Br)c3)ncnc21,CHEMBL5422512,0
+O[C@@H]1[C@H](O)C=C[C@H]1Cn1cnc2c(NCc3cccc(Cl)c3)ncnc21,CHEMBL5440628,0
+O[C@@H]1[C@H](O)C=C[C@H]1Cn1cnc2c(NCc3cccc(F)c3)nc(Cl)nc21,CHEMBL5433908,0
+O[C@@H]1[C@H](O)C=C[C@H]1Cn1cnc2c(NCc3cccc(F)c3)ncnc21,CHEMBL5398986,0
+O[C@@H]1[C@H](O)C=C[C@H]1Cn1cnc2c(NCc3cccc(I)c3)ncnc21,CHEMBL5439169,0
+O[C@@H]1[C@H](O)CO[C@H]1Cn1cnc2c(NCc3cccc(Br)c3)ncnc21,CHEMBL4777204,0
+O[C@@H]1[C@H](O)CO[C@H]1Cn1cnc2c(NCc3cccc(Cl)c3)ncnc21,CHEMBL4758148,0
+O[C@@H]1[C@H](O)CO[C@H]1Cn1cnc2c(NCc3cccc(F)c3)ncnc21,CHEMBL4792439,0
+O[C@@H]1[C@H](O)CO[C@H]1Cn1cnc2c(NCc3cccc(I)c3)ncnc21,CHEMBL4762480,0
+O[C@@H]1[C@H](O)CS[C@H]1Cn1cnc2c(NCc3cccc(Br)c3)ncnc21,CHEMBL1254588,0
+O[C@@H]1[C@H](O)CS[C@H]1Cn1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc21,CHEMBL1254668,0
+O[C@@H]1[C@H](O)CS[C@H]1Cn1cnc2c(NCc3cccc(Cl)c3)ncnc21,CHEMBL1254509,0
+O[C@@H]1[C@H](O)CS[C@H]1Cn1cnc2c(NCc3cccc(F)c3)ncnc21,CHEMBL1254508,0
+O[C@@H]1[C@H](O)CS[C@H]1Cn1cnc2c(NCc3cccc(I)c3)ncnc21,CHEMBL1254589,0
+O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(I)c3)ncnc21,CHEMBL500569,0
+O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1Cn1cnc2c(NCc3cccc(Br)c3)ncnc21,CHEMBL5439412,0
+O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1Cn1cnc2c(NCc3cccc(Cl)c3)ncnc21,CHEMBL5433701,0
+O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1Cn1cnc2c(NCc3cccc(F)c3)nc(Cl)nc21,CHEMBL5440584,0
+O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1Cn1cnc2c(NCc3cccc(F)c3)ncnc21,CHEMBL5426476,0
+O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1Cn1cnc2c(NCc3cccc(I)c3)ncnc21,CHEMBL5424326,0
+O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1Cn1cnc2c(NCc3ccccc3I)nc(Cl)nc21,CHEMBL5395286,0
+O[C@H]1[C@@H](O)CO[C@@H]1Cn1cnc2c(NCc3cccc(Br)c3)ncnc21,CHEMBL5181732,0
+O[C@H]1[C@@H](O)CO[C@@H]1Cn1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc21,CHEMBL5198441,0
+O[C@H]1[C@@H](O)CO[C@@H]1Cn1cnc2c(NCc3cccc(Cl)c3)ncnc21,CHEMBL5188424,0
+O[C@H]1[C@@H](O)CO[C@@H]1Cn1cnc2c(NCc3cccc(F)c3)nc(Cl)nc21,CHEMBL5197593,0
+O[C@H]1[C@@H](O)CO[C@@H]1Cn1cnc2c(NCc3cccc(F)c3)ncnc21,CHEMBL5170701,0
+O[C@H]1[C@@H](O)CO[C@@H]1Cn1cnc2c(NCc3cccc(I)c3)ncnc21,CHEMBL5206712,0
+O[C@H]1[C@H](Cn2cnc3c(NCc4cccc(Br)c4)ncnc32)CC[C@H]1O,CHEMBL5428492,0
+O[C@H]1[C@H](Cn2cnc3c(NCc4cccc(Cl)c4)ncnc32)CC[C@H]1O,CHEMBL5395592,0
+O[C@H]1[C@H](Cn2cnc3c(NCc4cccc(F)c4)nc(Cl)nc32)CC[C@H]1O,CHEMBL5414665,0
+O[C@H]1[C@H](Cn2cnc3c(NCc4cccc(I)c4)ncnc32)CC[C@H]1O,CHEMBL5440023,0
+Oc1c(Br)c(Br)c(Br)c(Br)c1Br,CHEMBL1235157,0
+Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,CHEMBL75967,0
+Oc1c(Cl)cc(Cl)c(Cl)c1Cl,CHEMBL320361,0
+Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,CHEMBL290106,0
+Oc1c(I)cc(Cl)c2cccnc12,CHEMBL497,0
+Oc1cc(Cl)c(Cl)c(Cl)c1,CHEMBL1484480,0
+Oc1cc(Cl)c(Cl)c(Cl)c1Cl,CHEMBL1528479,0
+Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,CHEMBL165,0
+Oc1ccc(Cl)c(Cl)c1Cl,CHEMBL1341844,0
+Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O,CHEMBL473535,0
+Oc1ccc(Nc2ccccc2)cc1,CHEMBL1885160,0
+Oc1cccc(Nc2ccccc2)c1,CHEMBL1523215,0
+Oc1ccccc1-c1ccccc1,CHEMBL108829,0
+S=C(S)NCCNC(=S)S,CHEMBL1411246,0
+c1cc(-c2ccncc2)ccn1,CHEMBL1374568,0
+c1cc(OCC2CO2)cc(OCC2CO2)c1,CHEMBL1338613,0
+c1ccc(CNCCCCOc2ccc3ccccc3c2)cc1,CHEMBL272020,0
+c1ccc(CNCCCOc2ccc3ccccc3c2)cc1,CHEMBL272019,0
+c1ccc(CNCCOc2ccc3ccccc3c2)cc1,CHEMBL271833,0
+c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13,CHEMBL1337502,0
+c1ccc2c(c1)-c1cccc3cccc-2c13,CHEMBL355014,0
+c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12,CHEMBL1441574,0
+c1ccc2cc3ccccc3cc2c1,CHEMBL333179,0
+c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,CHEMBL508112,0
+c1cnc2c(C3NCCc4c3[nH]c3ccccc43)cccc2c1,CHEMBL1419984,0

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

@@ -0,0 +1,30 @@
+{
+  "target": "ppard",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:44.382059",
+  "n_actives_total": 1654,
+  "n_inactives_raw": 16540,
+  "n_inactives_working": 16540,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 1405,
+  "train_inactives": 14050,
+  "train_total": 15455,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8494558645707376,
+  "val_actives": 249,
+  "val_inactives": 2490,
+  "val_total": 2739,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.1505441354292624,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 35,
+  "test_inactives": 1400,
+  "test_total": 1435,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL3979_final_ecfp4.npz",
+  "topu_npz": "CHEMBL3979_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

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

@@ -0,0 +1,30 @@
+{
+  "target": "ppard",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:47.418994",
+  "n_actives_total": 1654,
+  "n_inactives_raw": 16540,
+  "n_inactives_working": 16540,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 1405,
+  "train_inactives": 14050,
+  "train_total": 15455,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8494558645707376,
+  "val_actives": 249,
+  "val_inactives": 2490,
+  "val_total": 2739,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.1505441354292624,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 35,
+  "test_inactives": 1400,
+  "test_total": 1435,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL3979_final_ecfp4.npz",
+  "topu_npz": "CHEMBL3979_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

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

@@ -0,0 +1,30 @@
+{
+  "target": "ppard",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:49.614178",
+  "n_actives_total": 1654,
+  "n_inactives_raw": 16540,
+  "n_inactives_working": 16540,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 1405,
+  "train_inactives": 14050,
+  "train_total": 15455,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8494558645707376,
+  "val_actives": 249,
+  "val_inactives": 2490,
+  "val_total": 2739,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.1505441354292624,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 35,
+  "test_inactives": 1400,
+  "test_total": 1435,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL3979_final_ecfp4.npz",
+  "topu_npz": "CHEMBL3979_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

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

@@ -0,0 +1,30 @@
+{
+  "target": "pparg",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:44.482563",
+  "n_actives_total": 3906,
+  "n_inactives_raw": 39060,
+  "n_inactives_working": 39060,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 3320,
+  "train_inactives": 33200,
+  "train_total": 36520,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8499743983614951,
+  "val_actives": 586,
+  "val_inactives": 5860,
+  "val_total": 6446,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15002560163850487,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 73,
+  "test_inactives": 2920,
+  "test_total": 2993,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL235_final_ecfp4.npz",
+  "topu_npz": "CHEMBL235_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

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

@@ -0,0 +1,30 @@
+{
+  "target": "pparg",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:47.439185",
+  "n_actives_total": 3906,
+  "n_inactives_raw": 39060,
+  "n_inactives_working": 39060,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 3320,
+  "train_inactives": 33200,
+  "train_total": 36520,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8499743983614951,
+  "val_actives": 586,
+  "val_inactives": 5860,
+  "val_total": 6446,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15002560163850487,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 73,
+  "test_inactives": 2920,
+  "test_total": 2993,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL235_final_ecfp4.npz",
+  "topu_npz": "CHEMBL235_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

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

@@ -0,0 +1,30 @@
+{
+  "target": "pparg",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:49.634054",
+  "n_actives_total": 3906,
+  "n_inactives_raw": 39060,
+  "n_inactives_working": 39060,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 3320,
+  "train_inactives": 33200,
+  "train_total": 36520,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8499743983614951,
+  "val_actives": 586,
+  "val_inactives": 5860,
+  "val_total": 6446,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15002560163850487,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 73,
+  "test_inactives": 2920,
+  "test_total": 2993,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL235_final_ecfp4.npz",
+  "topu_npz": "CHEMBL235_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

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

@@ -0,0 +1,30 @@
+{
+  "target": "prgr",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:44.561280",
+  "n_actives_total": 1819,
+  "n_inactives_raw": 18190,
+  "n_inactives_working": 18190,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 1546,
+  "train_inactives": 15460,
+  "train_total": 17006,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8499175371083013,
+  "val_actives": 273,
+  "val_inactives": 2730,
+  "val_total": 3003,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15008246289169874,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 55,
+  "test_inactives": 2200,
+  "test_total": 2255,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL208_final_ecfp4.npz",
+  "topu_npz": "CHEMBL208_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

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

@@ -0,0 +1,30 @@
+{
+  "target": "prgr",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:47.460616",
+  "n_actives_total": 1819,
+  "n_inactives_raw": 18190,
+  "n_inactives_working": 18190,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 1546,
+  "train_inactives": 15460,
+  "train_total": 17006,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8499175371083013,
+  "val_actives": 273,
+  "val_inactives": 2730,
+  "val_total": 3003,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15008246289169874,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 55,
+  "test_inactives": 2200,
+  "test_total": 2255,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL208_final_ecfp4.npz",
+  "topu_npz": "CHEMBL208_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

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

@@ -0,0 +1,30 @@
+{
+  "target": "prgr",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:49.654389",
+  "n_actives_total": 1819,
+  "n_inactives_raw": 18190,
+  "n_inactives_working": 18190,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 1546,
+  "train_inactives": 15460,
+  "train_total": 17006,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8499175371083013,
+  "val_actives": 273,
+  "val_inactives": 2730,
+  "val_total": 3003,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15008246289169874,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 55,
+  "test_inactives": 2200,
+  "test_total": 2255,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL208_final_ecfp4.npz",
+  "topu_npz": "CHEMBL208_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/ptn1/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "ptn1",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:44.625177",
+  "n_actives_total": 2311,
+  "n_inactives_raw": 23110,
+  "n_inactives_working": 23110,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 1964,
+  "train_inactives": 19640,
+  "train_total": 21604,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8498485504110774,
+  "val_actives": 347,
+  "val_inactives": 3470,
+  "val_total": 3817,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15015144958892254,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 64,
+  "test_inactives": 2560,
+  "test_total": 2624,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL335_final_ecfp4.npz",
+  "topu_npz": "CHEMBL335_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/ptn1/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "ptn1",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:47.479037",
+  "n_actives_total": 2311,
+  "n_inactives_raw": 23110,
+  "n_inactives_working": 23110,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 1964,
+  "train_inactives": 19640,
+  "train_total": 21604,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8498485504110774,
+  "val_actives": 347,
+  "val_inactives": 3470,
+  "val_total": 3817,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15015144958892254,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 64,
+  "test_inactives": 2560,
+  "test_total": 2624,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL335_final_ecfp4.npz",
+  "topu_npz": "CHEMBL335_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/ptn1/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "ptn1",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:49.672161",
+  "n_actives_total": 2311,
+  "n_inactives_raw": 23110,
+  "n_inactives_working": 23110,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 1964,
+  "train_inactives": 19640,
+  "train_total": 21604,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8498485504110774,
+  "val_actives": 347,
+  "val_inactives": 3470,
+  "val_total": 3817,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15015144958892254,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 64,
+  "test_inactives": 2560,
+  "test_total": 2624,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL335_final_ecfp4.npz",
+  "topu_npz": "CHEMBL335_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/pygm/CHEMBL4696_topUnbiased.csv

@@ -0,0 +1,411 @@
+smiles,ID,is_active
+CC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL1277321,1
+COC(=O)c1ccc(C(=O)NC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,CHEMBL1947269,1
+COc1ccc(C(=O)CC(=O)c2cccc([N+](=O)[O-])c2)cc1,CHEMBL1814507,1
+Cc1ccc(C2=NO[C@@]3(C2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1,CHEMBL594971,1
+Cc1ccccc1NC(=O)C(=O)Nc1ccccc1C,CHEMBL1504147,1
+Cn1ccnc1Sc1cc(C(=O)Nc2cccc(N)c2)c(N)cc1F,CHEMBL394709,1
+O=C(/N=C1/NC(=O)[C@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)S1)c1ccccc1,CHEMBL3310892,1
+O=C(Cn1cccc(NCc2ccccc2)c1=O)NCc1ccc(Cl)c(Cl)c1,CHEMBL558697,1
+OC[C@H]1O[C@@H](c2nc(-c3ccc4ccccc4c3)no2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL549843,1
+OC[C@H]1O[C@@H](c2nc(-c3ccccc3)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL2408224,1
+C/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@@H](c1ccc(O)c(OC)c1)O2,CHEMBL463526,0
+C=C(C)[C@@H]1CC[C@]2(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,CHEMBL566036,0
+C=C(C)[C@@H]1CC[C@]2(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,CHEMBL568615,0
+C=C(C)[C@@H]1CC[C@]2(C(=O)NCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,CHEMBL568395,0
+C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCN)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,CHEMBL565819,0
+C=C(C)[C@@H]1CC[C@]2(C(=O)OCC#CCO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,CHEMBL570698,0
+CC(=O)C(/N=N/c1ccc(-c2nc3ccccc3[nH]2)cc1)=C(/C)O,CHEMBL3943245,0
+CC(=O)C/C(C)=N/c1ccc(-c2nc3ccccc3[nH]2)cc1,CHEMBL3970649,0
+CC(=O)Nc1cccn(CC(=O)N2CCCC2)c1=O,CHEMBL560983,0
+CC(=O)Nc1cccn(CC(=O)NC(C)C)c1=O,CHEMBL540921,0
+CC(=O)Nc1cccn(CC(=O)NC2CCCCC2)c1=O,CHEMBL562124,0
+CC(=O)Nc1cccn(CC(=O)NCCO)c1=O,CHEMBL558761,0
+CC(=O)Nc1cccn(CC(=O)NCc2ccccc2)c1=O,CHEMBL552977,0
+CC(C)(C)C(=O)/N=C1/NC(=O)[C@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)S1,CHEMBL3310891,0
+CC(C)(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)ncnc21,CHEMBL482735,0
+CC(C)(C)OC(=O)N1CCCN=C1c1ccccc1,CHEMBL3323443,0
+CC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)N1CCOCC1,CHEMBL3323451,0
+CC(C)(C)c1ccc(-c2n[nH]c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)cc1,CHEMBL3237967,0
+CC(C)(C)c1n[nH]c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1,CHEMBL3237965,0
+CC(C)(CO)NC(=O)Cn1cccc(NC(=O)c2ccccc2)c1=O,CHEMBL539191,0
+CC(C)CC(N)C(=O)N1CCOCC1,CHEMBL3323450,0
+CC(C)CNC(=O)Cn1cccc(NC(=O)c2ccccc2)c1=O,CHEMBL549574,0
+CC(C)N(C(=O)C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)C,CHEMBL3353973,0
+CC(C)N1CCCN=C1c1ccccc1,CHEMBL3323444,0
+CC(C)NC(=O)Cn1cccc(NC(=O)c2ccccc2)c1=O,CHEMBL561865,0
+CC(C)NC(=O)Cn1cccc(NCc2ccccc2)c1=O,CHEMBL563123,0
+CC(C)OC(=O)c1c(C(=O)O)ccc2c1C(=O)CCC2,CHEMBL501456,0
+CC(C)c1ccc(C[C@H](C)C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,CHEMBL3322328,0
+CC1(C)C=CC(=O)c2c1ccc(C(=O)O)c2C(=O)O,CHEMBL451478,0
+CC1(C)CCC(=O)c2c1ccc(C(=O)O)c2C(=O)O,CHEMBL501181,0
+CC1(C)CCC(=O)c2c1ccc1c2C(O)OC1=O,CHEMBL444699,0
+CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,CHEMBL464466,0
+CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,CHEMBL1797308,0
+CC1(C)CC[C@]2(C(=O)OCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,CHEMBL204023,0
+CC1(C)CC[C@]2(C(=O)OCCN3CCOCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,CHEMBL204314,0
+CC1(C)CC[C@]2(C(=O)OCCO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,CHEMBL204906,0
+CC1(C)CN=C(c2ccccc2)NC1,CHEMBL1870825,0
+CC1(C)c2ccc3c(c2C(=O)[C@@H]2O[C@@H]21)[C@H](O)OC3=O,CHEMBL499506,0
+CC1CCN(C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])CC1,CHEMBL1814531,0
+CC1CN=C(c2ccccc2)O1,CHEMBL2144179,0
+CCCC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]c1=O,CHEMBL2041076,0
+CCCCCC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]c1=O,CHEMBL2041077,0
+CCCCCCCCSC1=Nc2ccccc2S1(=O)=O,CHEMBL1814522,0
+CCCCCCCNC(=O)c1cc(Cl)ccc1O,CHEMBL1814511,0
+CCCCCCOC(=O)C1(C)OC1c1ccccc1,CHEMBL1814505,0
+CCCCCSC(=O)c1c(C(=O)O)ccc2c1C(=O)CCC2,CHEMBL483926,0
+CCCCCc1cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(=O)nc2o1,CHEMBL2041080,0
+CCCCNC(=O)Cn1cccc(NC(=O)c2ccccc2)c1=O,CHEMBL552198,0
+CCCNC(=O)Cn1cccc(NC(C)=O)c1=O,CHEMBL558640,0
+CCCNC(=O)Cn1cccc(NCCC)c1=O,CHEMBL549904,0
+CCCNC(=O)Cn1cccc(NCc2ccc(Cl)c(Cl)c2)c1=O,CHEMBL3771048,0
+CCCNC(=O)Cn1cccc(NCc2ccccc2)c1=O,CHEMBL561726,0
+CCCNc1cccn(CC(=O)N2CCCC2)c1=O,CHEMBL560581,0
+CCCNc1cccn(CC(=O)NCc2ccc(Cl)c(Cl)c2)c1=O,CHEMBL550449,0
+CCCNc1cccn(CC(=O)NCc2ccccc2)c1=O,CHEMBL550162,0
+CCCNc1cccn(CC(=O)OCC)c1=O,CHEMBL549903,0
+CCCc1cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(=O)nc2o1,CHEMBL2041079,0
+CCN(CC)C(=O)c1c(C(=O)O)ccc2c1C(=O)CCC2,CHEMBL483730,0
+CCNC(=O)Cn1cccc(NC(=O)c2ccccc2)c1=O,CHEMBL551123,0
+CCOC(=O)C(=NNc1ccc(-c2nc3ccccc3[nH]2)cc1)C(=O)OCC,CHEMBL3906471,0
+CCOC(=O)C(=O)CC(=O)c1ccc(OC)cc1,CHEMBL1814517,0
+CCOC(=O)Cn1cccc(NC(C)=O)c1=O,CHEMBL550047,0
+CCOC(=O)Cn1cccc(NCc2ccc(Cl)c(Cl)c2)c1=O,CHEMBL3770700,0
+CCOC(=O)Cn1cccc(NCc2ccc(Cl)cc2)c1=O,CHEMBL3770727,0
+CCOC(=O)Cn1cccc(NCc2ccccc2)c1=O,CHEMBL557510,0
+CCOC(=O)Cn1cccc(NCc2cccn2S(=O)(=O)c2ccc(C)cc2)c1=O,CHEMBL3770574,0
+CCOc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1,CHEMBL1388703,0
+CCSCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,CHEMBL1814515,0
+CC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL1277413,0
+CC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL1277505,0
+CC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(C)cc2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL1277504,0
+CC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL1277322,0
+CC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL1277414,0
+CC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(OC)cc2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL1277415,0
+CC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL1277320,0
+CC[C@H]1O[C@@H](NC(=S)N/N=C/c2cccc(Br)c2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL1277599,0
+CC[C@H]1O[C@@H](NC(=S)N/N=C/c2cccc(Cl)c2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL1277598,0
+CC[C@H]1O[C@@H](NC(=S)N/N=C/c2cccc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL1277600,0
+CC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccccc2Cl)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL1277691,0
+CC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccccc2O)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL1277692,0
+CC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccccc2[N+](=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL1277690,0
+CC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccncc2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL1277506,0
+CCc1ccc([C@H](C)CC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,CHEMBL3322327,0
+CN(C)/C=N/S(=O)(=O)c1ccc(-c2n[nH]c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)cc1,CHEMBL4171734,0
+CN(C)c1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1,CHEMBL1814509,0
+COC(=O)C(C(=O)C(=O)NC1Nc2ccc(C)cc2S1)c1nc2ccc(Cl)cc2nc1O,CHEMBL1814537,0
+COC(=O)CCCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,CHEMBL3322309,0
+COC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,CHEMBL134529,0
+COC(=O)[C@@H]1CSC(c2ccccc2)=N1,CHEMBL3323442,0
+COC(=O)c1c(C(=O)O)ccc2c1C(=O)CCC2,CHEMBL455731,0
+COC(=O)c1ccc(C(=O)CC(=O)c2ccccc2)cc1,CHEMBL1814499,0
+COC(=O)c1ccc(C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,CHEMBL3322314,0
+COC(=O)c1ccc(OC(=O)Nc2ccccc2[N+](=O)[O-])cc1,CHEMBL1814528,0
+COC(=O)c1ccc2c(c1C(=O)OC)C(=O)C(Br)CC2(C)C,CHEMBL452124,0
+COC(=O)c1ccc2c(c1C(=O)OC)C(=O)C=CC2(C)C,CHEMBL507698,0
+COC(=O)c1ccc2c(c1C(=O)OC)C(=O)CCC2,CHEMBL500155,0
+COC(=O)c1ccc2c(c1C(=O)OC)C(=O)CCC2(C)C,CHEMBL500156,0
+COC(=O)c1ccc2c(c1C(=O)OC)C(=O)[C@@H]1O[C@@H]1C2(C)C,CHEMBL452669,0
+COC(=O)c1cccc(C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,CHEMBL3322316,0
+COC(=O)c1ccccc1NC(=O)Nc1ccc(SC)cc1,CHEMBL1814532,0
+COC(=O)c1ccccc1NC(=O)Nc1cccc(OC)c1,CHEMBL1814523,0
+COC1OC(=O)c2ccc3c(c21)C(=O)C=CC3(C)C,CHEMBL445793,0
+COCCCNC(=O)Cn1cccc(NC(=O)c2ccccc2)c1=O,CHEMBL559731,0
+COP(=O)(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC,CHEMBL1233057,0
+CO[C@@H]1OC(=O)c2ccc3c(c21)C(=O)[C@@H]1O[C@@H]1C3(C)C,CHEMBL499054,0
+COc1cc(C)ccc1NC(=O)C(=O)Nc1cc(Cl)ccc1C,CHEMBL1814682,0
+COc1cc(C)ccc1NC(=O)C(=O)Nc1ccc(C)cc1OC,CHEMBL1814675,0
+COc1cc(C)ccc1NC(=O)C(=O)Nc1cccc2ccccc12,CHEMBL1814679,0
+COc1cc(C)ccc1NC(=O)CC(=O)Nc1ccc(C)cc1OC,CHEMBL1814673,0
+COc1cc(Cl)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,CHEMBL1738940,0
+COc1cc(NS(=O)(=O)c2ccccc2)ccc1C,CHEMBL1814503,0
+COc1cc(OC)cc(C2=NO[C@@]3(C2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1,CHEMBL3764911,0
+COc1ccc(-c2nc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)no2)cc1,CHEMBL557649,0
+COc1ccc(-c2nnc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)o2)cc1,CHEMBL556631,0
+COc1ccc(-c2noc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)cc1,CHEMBL556286,0
+COc1ccc(/C(=N/O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,CHEMBL550910,0
+COc1ccc(C(=O)/C=C2/Nc3ccc(Cl)cc3NC2=O)cc1,CHEMBL1814535,0
+COc1ccc(C(=O)N/N=C/c2cc(OC)ccc2O)cc1,CHEMBL383152,0
+COc1ccc(C(=O)NNC(=O)c2cccc3ccccc23)cc1,CHEMBL1814512,0
+COc1ccc(C(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,CHEMBL1814516,0
+COc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1,CHEMBL1814501,0
+COc1ccc(NC(=O)C(=O)Nc2ccc(C)cc2OC)cc1,CHEMBL1814683,0
+COc1ccc(NC(=O)CC(=O)Nc2ccc(OC)cc2)cc1,CHEMBL136697,0
+COc1ccc(NC(=O)CN2CCN(c3ccc(F)cc3F)CC2)cc1OC,CHEMBL611214,0
+COc1ccc(NC(=O)Oc2c(C)cc(Cl)cc2[N+](=O)[O-])cc1,CHEMBL1814536,0
+COc1ccc(NC(=O)Oc2ccccc2C(N)=O)c(Cl)c1,CHEMBL1814525,0
+COc1ccc(NC(=O)c2cc(Sc3nccn3C)c(F)cc2N)cc1,CHEMBL391800,0
+COc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(OC)cc3)c2)cc1,CHEMBL594566,0
+COc1ccc(OC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1,CHEMBL1814529,0
+COc1ccc2cc(-c3ccc(OC)c(OC)c3)c(=O)oc2c1,CHEMBL1814502,0
+COc1ccc2cc(C3=NO[C@@]4(C3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc2c1,CHEMBL3763810,0
+COc1cccc(NC(=O)c2cc(Sc3nccn3C)c(F)cc2N)c1,CHEMBL239049,0
+COc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(OC)c3)c2)c1,CHEMBL595273,0
+COc1ccccc1CNC(=O)Cn1cccc(NCc2ccccc2)c1=O,CHEMBL558244,0
+COc1ccccc1NC(=O)C(=O)Nc1cccc2ccccc12,CHEMBL1814678,0
+COc1ccccc1NC(=O)C(=O)Nc1ccccn1,CHEMBL1443350,0
+COc1ccccc1NC(=O)CC(=O)Nc1ccccc1OC,CHEMBL1814542,0
+COc1ccccc1NC(=O)c1cccc(C(=O)Nc2ccccc2OC)c1,CHEMBL596181,0
+CSCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,CHEMBL1814514,0
+CSc1ccc(NC(=O)C2CCCCC2C(=O)O)cc1,CHEMBL1814526,0
+CSc1ccc(NC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1,CHEMBL1814530,0
+C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12,CHEMBL404313,0
+C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12,CHEMBL481854,0
+C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCN3CCCCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12,CHEMBL1797302,0
+C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCN3CCOCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12,CHEMBL1797303,0
+C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12,CHEMBL511063,0
+C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12,CHEMBL235877,0
+Cc1cc(C)c(O)c(CS(=O)(=O)Cc2cc(C)cc(C)c2O)c1,CHEMBL1814534,0
+Cc1cc(C)cc(-c2n[nH]c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)c1,CHEMBL3237974,0
+Cc1cc(C)nc(Sc2cc(C(=O)Nc3cccc(C#N)c3)c(N)cc2F)n1,CHEMBL595970,0
+Cc1ccc(-c2nc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)no2)cc1,CHEMBL559671,0
+Cc1ccc(-c2nnc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)o2)cc1,CHEMBL558703,0
+Cc1ccc(C(=O)/N=C2/NC(=O)[C@]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)S2)cc1,CHEMBL3310893,0
+Cc1ccc(C(=O)N/N=C/c2c(O)ccc3ccccc23)cc1,CHEMBL1814527,0
+Cc1ccc(C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,CHEMBL537942,0
+Cc1ccc(Cl)cc1NC(=O)C(=O)Nc1cccc2ccccc12,CHEMBL1814676,0
+Cc1ccc(Cl)cc1NC(=O)CC(=O)Nc1cc(Cl)ccc1C,CHEMBL1814669,0
+Cc1ccc(NC(=O)C(=O)Nc2cccc3ccccc23)cc1,CHEMBL1814680,0
+Cc1ccc(NC(=O)CC(=O)Nc2ccc(C)cc2)cc1,CHEMBL342477,0
+Cc1ccc(NC(=O)COc2ccc(Cl)cc2)c([N+](=O)[O-])c1,CHEMBL1814520,0
+Cc1ccc(S(=O)(=O)/N=C2/NC(=O)[C@]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)S2)cc1,CHEMBL3310896,0
+Cc1ccc(S(=O)(=O)CC2CCc3ccccc3C2=O)cc1,CHEMBL1814500,0
+Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1,CHEMBL3924652,0
+Cc1ccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(Cl)c(Cl)c3)c2=O)cc1,CHEMBL3770247,0
+Cc1ccc(S(=O)(=O)SCC(=O)c2ccc(Br)cc2)cc1,CHEMBL1814513,0
+Cc1cccc(NC(=O)C(=O)Nc2cccc(C)c2)c1,CHEMBL1814674,0
+Cc1cccc(NC(=O)C(=O)Nc2cccc3ccccc23)c1,CHEMBL1814681,0
+Cc1cccc(NC(=O)CC(=O)Nc2cccc(C)c2)c1,CHEMBL1814541,0
+Cc1ccccc1NC(=O)C(=O)Nc1cccc2ccccc12,CHEMBL1814677,0
+Cc1ccccc1NC(=O)CC(=O)Nc1ccccc1C,CHEMBL1814540,0
+Cc1csc(Sc2cc(C(=O)Nc3cccc(C#N)c3)c(N)cc2F)n1,CHEMBL609292,0
+Cc1csc(Sc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c(N)cc2F)n1,CHEMBL595524,0
+Cc1n[nH]c(C)c1/N=N/c1ccc(-c2nc3ccccc3[nH]2)cc1,CHEMBL3931874,0
+Cc1n[nH]c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1,CHEMBL3237964,0
+Cc1nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)no1,CHEMBL561789,0
+Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc(Cl)cc1,CHEMBL1814508,0
+Cc1nnc(NC(=O)c2ccc(Cl)c(Cl)c2)s1,CHEMBL1814506,0
+Cc1nnc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)o1,CHEMBL540929,0
+Cn1c(=O)c2c(ncn2C)n(C)c1=O,CHEMBL113,0
+Cn1ccnc1Sc1cc(C(=O)Nc2cccc(CN)c2)c(N)cc1F,CHEMBL596180,0
+Cn1ccnc1Sc1cc(C(=O)Nc2cccc(F)c2)c(N)cc1F,CHEMBL239481,0
+Cn1ccnc1Sc1cc(C(=O)Nc2nccs2)c(N)cc1F,CHEMBL608393,0
+Cn1ccnc1Sc1cc(NC(=O)c2cccc(N)c2)c(N)cc1F,CHEMBL611354,0
+N#Cc1ccc(/C(=N/O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,CHEMBL549358,0
+N#Cc1ccc(/C(=N\O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,CHEMBL550360,0
+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
+N=C1N=C(Nc2ccc(-c3nc4ccccc4[nH]3)cc2)CN1,CHEMBL3906675,0
+NC(=O)[C@@]1(n2cc(-c3ccc4ccccc4c3)nn2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,CHEMBL602485,0
+NC(=O)[C@@]1(n2cc(-c3ccccc3)nn2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,CHEMBL602484,0
+NC(Cc1ccccc1)C(=O)N1CCOCC1,CHEMBL3323448,0
+NCCCCC(N)C(=O)N1CCOCC1,CHEMBL3323421,0
+NCCNC(=O)Cn1cccc(NC(=O)c2ccccc2)c1=O,CHEMBL555511,0
+NS(=O)(=O)c1ccc(-c2n[nH]c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)cc1,CHEMBL4161126,0
+NS(=O)(=O)c1ccc(CCNC(=O)Cn2cccc(NC(=O)c3ccccc3)c2=O)cc1,CHEMBL552266,0
+N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1nc(-c2ccccc2)n[nH]1,CHEMBL4087784,0
+N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1nc2ccccc2[nH]1,CHEMBL4098082,0
+N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(-c2ccc3ccccc3c2)nn1,CHEMBL4105675,0
+N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(-c2ccccc2)nn1,CHEMBL4079900,0
+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(Sc2nncs2)cc1C(=O)Nc1cccc(C(F)(F)F)c1,CHEMBL595498,0
+Nc1cc(F)c(Sc2nncs2)cc1C(=O)Nc1cccc(F)c1,CHEMBL595525,0
+Nc1cc(N)cc(-c2n[nH]c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)c1,CHEMBL3237976,0
+Nc1ccc(-c2nc3ccccc3[nH]2)cc1,CHEMBL111951,0
+Nc1ccc(-c2nnc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)o2)cc1,CHEMBL551666,0
+Nc1ccc(-c2noc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)cc1,CHEMBL549435,0
+Nc1cccc(NC(=O)CN2CCN(c3ccccc3F)CC2)c1,CHEMBL596449,0
+Nc1cccc(NC(=O)c2cc(Sc3nncs3)c(F)cc2N)c1,CHEMBL611059,0
+Nc1ncnc2c1nc(-c1ccc(P(=O)(O)O)o1)n2CCc1ccccc1,CHEMBL519503,0
+O=C(/C=C/c1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,CHEMBL3322306,0
+O=C(/N=C1/NC(=O)[C@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)S1)c1cccc2ccccc12,CHEMBL3310894,0
+O=C(C#Cc1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,CHEMBL3322307,0
+O=C(CC(=O)NCc1ccccc1)NCc1ccccc1,CHEMBL1565331,0
+O=C(CC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1,CHEMBL1814671,0
+O=C(CC(=O)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1,CHEMBL136373,0
+O=C(CC(=O)Nc1cccc2ccccc12)Nc1cccc2ccccc12,CHEMBL1814670,0
+O=C(CC(=O)Nc1ccccc1Cl)Nc1ccccc1Cl,CHEMBL1814672,0
+O=C(CCCc1ccc2c(c1)CCCC2)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,CHEMBL3322333,0
+O=C(CCc1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,CHEMBL3322310,0
+O=C(CCl)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,CHEMBL3928787,0
+O=C(CN1CCN(c2ccccc2)CC1)Nc1nccs1,CHEMBL277157,0
+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(COc1ccc(Cl)c(Cl)c1)Nc1ccccc1S(=O)(=O)F,CHEMBL1814533,0
+O=C(Cc1ccccc1)NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,CHEMBL3322317,0
+O=C(Cc1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,CHEMBL601024,0
+O=C(Cn1cc(-c2ccccc2)nn1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,CHEMBL1232257,0
+O=C(Cn1cccc(NC(=O)c2ccccc2)c1=O)NC1CCN(Cc2ccccc2)CC1,CHEMBL564601,0
+O=C(Cn1cccc(NC(=O)c2ccccc2)c1=O)NCCCN1CCOCC1,CHEMBL559670,0
+O=C(Cn1cccc(NC(=O)c2ccccc2)c1=O)NCCN1CCCCC1,CHEMBL559930,0
+O=C(Cn1cccc(NC(=O)c2ccccc2)c1=O)NCCO,CHEMBL557764,0
+O=C(Cn1cccc(NC(=O)c2ccccc2)c1=O)NCc1ccc(Cl)c(Cl)c1,CHEMBL564662,0
+O=C(Cn1cccc(NC(=O)c2ccccc2)c1=O)NCc1ccccc1,CHEMBL540928,0
+O=C(Cn1cccc(NC(=O)c2ccccc2)c1=O)NCc1ccccn1,CHEMBL559730,0
+O=C(Cn1cccc(NC(=O)c2ccccc2)c1=O)NN1CCOCC1,CHEMBL550183,0
+O=C(Cn1cccc(NC(=O)c2ccccc2)c1=O)N[C@@H](CO)Cc1ccccc1,CHEMBL550184,0
+O=C(Cn1cccc(NC(=O)c2ccccc2)c1=O)N[C@H](CO)Cc1ccccc1,CHEMBL549367,0
+O=C(Cn1cccc(NC(=O)c2ccccc2)c1=O)N[C@H](CO)c1ccccc1,CHEMBL562463,0
+O=C(Cn1cccc(NC(=O)c2ccccc2)c1=O)Nc1ccc(Cl)c(Cl)c1,CHEMBL3771162,0
+O=C(Cn1cccc(NCCCc2ccccc2)c1=O)NCCc1ccc(Cl)c(Cl)c1,CHEMBL3770237,0
+O=C(Cn1cccc(NCCCc2ccccc2)c1=O)NCc1ccc(Cl)c(Cl)c1,CHEMBL3769442,0
+O=C(Cn1cccc(NCc2ccc(Cl)c(Cl)c2)c1=O)NCCc1ccc(Cl)c(Cl)c1,CHEMBL3770080,0
+O=C(Cn1cccc(NCc2ccc(Cl)c(Cl)c2)c1=O)NCCc1ccc(Cl)cc1Cl,CHEMBL3770448,0
+O=C(Cn1cccc(NCc2ccc(Cl)c(Cl)c2)c1=O)NCCc1ccccc1,CHEMBL3771282,0
+O=C(Cn1cccc(NCc2ccc(Cl)c(Cl)c2)c1=O)Nc1ccc(Cl)c(Cl)c1,CHEMBL3770242,0
+O=C(Cn1cccc(NCc2ccc(Cl)c(Cl)c2)c1=O)Nc1ccccc1,CHEMBL3770989,0
+O=C(Cn1cccc(NCc2ccc(Cl)cc2)c1=O)Nc1ccc(Cl)c(Cl)c1,CHEMBL3770382,0
+O=C(Cn1cccc(NCc2cccc(Cl)c2)c1=O)Nc1ccc(Cl)c(Cl)c1,CHEMBL3770223,0
+O=C(Cn1cccc(NCc2ccccc2)c1=O)N1CCCC1,CHEMBL569842,0
+O=C(Cn1cccc(NCc2ccccc2)c1=O)NC1CCN(Cc2ccccc2)CC1,CHEMBL559988,0
+O=C(Cn1cccc(NCc2ccccc2)c1=O)NCCc1ccc(Cl)c(Cl)c1,CHEMBL3770751,0
+O=C(Cn1cccc(NCc2ccccc2)c1=O)NCCc1ccc(Cl)cc1Cl,CHEMBL3769618,0
+O=C(Cn1cccc(NCc2ccccc2)c1=O)NCc1ccccc1,CHEMBL550450,0
+O=C(Cn1cccc(NCc2ccccc2)c1=O)NCc1ccccn1,CHEMBL550310,0
+O=C(Cn1cccc(NCc2ccccc2)c1=O)N[C@H](CO)Cc1ccccc1,CHEMBL561457,0
+O=C(Cn1cccc(NCc2ccccc2)c1=O)N[C@H](CO)c1ccccc1,CHEMBL550995,0
+O=C(Cn1cccc(NCc2ccccc2)c1=O)Nc1ccc(Cl)c(Cl)c1,CHEMBL3770768,0
+O=C(Cn1cccc(NCc2ccccc2)c1=O)Nc1ccccc1,CHEMBL3770878,0
+O=C(Cn1cccc(NCc2ccccc2Cl)c1=O)NCc1ccc(Cl)c(Cl)c1,CHEMBL3769802,0
+O=C(Cn1cccc(NCc2ccccc2Cl)c1=O)Nc1ccc(Cl)c(Cl)c1,CHEMBL3769992,0
+O=C(Cn1cccc(NCc2ccccn2)c1=O)NCc1ccc(Cl)c(Cl)c1,CHEMBL3770057,0
+O=C(Cn1cccc(NCc2cccs2)c1=O)NCc1ccc(Cl)c(Cl)c1,CHEMBL3769650,0
+O=C(N/N=C/c1ccc2c(c1)CCC2)c1ccccc1[N+](=O)[O-],CHEMBL1814519,0
+O=C(NC(=O)c1ccc(C(=O)O)cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,CHEMBL1947271,0
+O=C(NC(=O)c1ccc(C(=O)OCc2ccccc2)cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,CHEMBL1947270,0
+O=C(NC(=O)c1ccccn1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,CHEMBL3322308,0
+O=C(NC(Cc1ccccc1)C(=O)N1CCOCC1)OCc1ccccc1,CHEMBL3323447,0
+O=C(NCC(CNC(=O)c1ccc2ccccc2c1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc2ccccc2c1,CHEMBL2087277,0
+O=C(NCC(CNC(=O)c1ccccc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,CHEMBL2087278,0
+O=C(NCCCCC(NC(=O)OCc1ccccc1)C(=O)N1CCOCC1)OCc1ccccc1,CHEMBL3323449,0
+O=C(NNC(=O)c1cccc2ccccc12)c1ccc(Cl)cc1Cl,CHEMBL1709259,0
+O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(F)(F)F,CHEMBL1234850,0
+O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(c1ccccc1)c1ccccc1,CHEMBL3322319,0
+O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=COc2ccccc2O1,CHEMBL610629,0
+O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1CCCCC1,CHEMBL3322313,0
+O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OCc1ccccc1,CHEMBL335891,0
+O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1COc2ccccc2O1,CHEMBL594395,0
+O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1COc2ccccc2O1,CHEMBL595335,0
+O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc(-c2ccc3ccccc3c2)no1,CHEMBL2418623,0
+O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc(Br)c2c(c1)OCCO2,CHEMBL593692,0
+O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc2c(c1)OCCO2,CHEMBL611030,0
+O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,CHEMBL131967,0
+O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cn(-c2ccc3ccccc3c2)nn1,CHEMBL2418612,0
+O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cn(-c2ccccc2)nn1,CHEMBL2418611,0
+O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1nc(-c2ccc3ccccc3c2)no1,CHEMBL2418620,0
+O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1nc(-c2ccccc2)no1,CHEMBL2418619,0
+O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1nnc(-c2ccc3ccccc3c2)o1,CHEMBL2418614,0
+O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1nnc(-c2cccc3ccccc23)o1,CHEMBL2418615,0
+O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1nnc(-c2ccccc2)o1,CHEMBL2418613,0
+O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1noc(-c2ccc3ccccc3c2)n1,CHEMBL2418617,0
+O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1noc(-c2cccc3ccccc23)n1,CHEMBL2418618,0
+O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1noc(-c2ccccc2)n1,CHEMBL2418616,0
+O=C(N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(F)(F)F,CHEMBL1946931,0
+O=C(N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,CHEMBL3351140,0
+O=C(Nc1cc(C(F)(F)F)ccc1Cl)Nc1ccc(Cl)cc1[N+](=O)[O-],CHEMBL1814524,0
+O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccc2ccccc2c1O,CHEMBL1814518,0
+O=C(Nc1ccc2ccccc2c1)C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,CHEMBL1229682,0
+O=C(Nc1cccc(Cl)c1)Oc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-],CHEMBL1814510,0
+O=C(Nc1cccc2ccccc12)C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,CHEMBL1230056,0
+O=C(Nc1ccccc1)C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,CHEMBL1230224,0
+O=C(Nc1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,CHEMBL3322305,0
+O=C(Nc1cccn(CC(=O)N2CCCC2)c1=O)c1ccccc1,CHEMBL541947,0
+O=C(Nc1cccn(CC(=O)N2CCCCC2)c1=O)c1ccccc1,CHEMBL558906,0
+O=C(Nc1cccn(CC(=O)N2CCOCC2)c1=O)c1ccccc1,CHEMBL549985,0
+O=C(Nc1ccn([C@@H]2O[C@H](CO)C(O)[C@H](F)C2O)c(=O)n1)c1ccccc1,CHEMBL1095543,0
+O=C(Nc1ccn([C@H]2C[C@@H](F)C(O)[C@@H](CO)O2)c(=O)n1)c1ccccc1,CHEMBL1094537,0
+O=C(O)/C=C/C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,CHEMBL3901280,0
+O=C(O)c1cc(Nc2ccc(-c3nc4ccccc4[nH]3)cc2)n(-c2ccc([N+](=O)[O-])cc2)n1,CHEMBL3950657,0
+O=C(O)c1cc(Nc2ccc(-c3nc4ccccc4[nH]3)cc2)n(-c2ccccc2)n1,CHEMBL3916761,0
+O=C(O)c1ccc(-c2n[nH]c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)cc1,CHEMBL3237973,0
+O=C(O)c1ccc2c(c1C(=O)N1CCOCC1)C(=O)CCC2,CHEMBL483731,0
+O=C(O)c1ccc2c(c1C(=O)NCc1ccccc1)C(=O)CCC2,CHEMBL483729,0
+O=C(O)c1ccc2c(c1C(=O)Nc1ccccc1)C(=O)CCC2,CHEMBL501725,0
+O=C(O)c1ccc2c(c1C(=O)O)C(=O)CCC2,CHEMBL502791,0
+O=C(O)c1ccc2c3c1C(=O)N(Cc1ccccc1)C3=CCC2,CHEMBL484712,0
+O=C(O)c1ccc2c3c1C(=O)N(c1ccccc1)C3(O)CCC2,CHEMBL483927,0
+O=C(O)c1ccc2c3c1C(=O)N(c1ccccc1)C3=CCC2,CHEMBL521471,0
+O=C(O)c1cnc2ccccc2c1,CHEMBL275098,0
+O=C1C=CC(=O)C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1,CHEMBL1817918,0
+O=C1N/C(=N/S(=O)(=O)c2ccc3ccccc3c2)S[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O,CHEMBL3310898,0
+O=C1N/C(=N/S(=O)(=O)c2cccc3ccccc23)S[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O,CHEMBL3310897,0
+O=C1N/C(=N/S(=O)(=O)c2ccccc2)S[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O,CHEMBL3309261,0
+O=C1N2CCCN=C2S[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O,CHEMBL3311444,0
+O=C1N2CCN=C2S[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O,CHEMBL3311443,0
+O=C1N=C(Nc2ccc(-c3nc4ccccc4[nH]3)cc2)CNN1,CHEMBL3897672,0
+O=C1NC(=O)[C@@]2(C[C@H](O)[C@@H]([C@@H](O)CO)O2)N1,CHEMBL608719,0
+O=C1OC(=O)c2c1ccc1c2C(=O)CCC1,CHEMBL499292,0
+O=C1c2ccccc2C(=O)N1CNc1ccc(Br)c(Cl)c1,CHEMBL1814504,0
+O=S(=O)(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccccc1,CHEMBL3969601,0
+O=[N+]([O-])c1ccc(-c2n[nH]c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)cc1,CHEMBL3237971,0
+O=[N+]([O-])c1ccc(/C(=N\O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,CHEMBL561576,0
+O=[N+]([O-])c1ccc(C2=NCCO2)cc1,CHEMBL1577638,0
+O=[N+]([O-])c1ccc(C2=NO[C@@]3(C2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1,CHEMBL608390,0
+O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,CHEMBL3952333,0
+O=c1[nH][nH]c(O)c1/N=N/c1ccc(-c2nc3ccccc3[nH]2)cc1,CHEMBL3895087,0
+O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)C(O)[C@H](F)C2O)cc1F,CHEMBL1095545,0
+O=c1ccn([C@@H]2O[C@H](CO)C(O)[C@H](F)C2O)c(=O)[nH]1,CHEMBL1095230,0
+OC[C@H]1O[C@@H](S/C(=N\O)c2ccncc2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL559661,0
+OC[C@H]1O[C@@H](c2[nH]ccc2-c2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL3954904,0
+OC[C@H]1O[C@@H](c2[nH]ccc2-c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL3921272,0
+OC[C@H]1O[C@@H](c2cc(-c3ccccc3)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL3771144,0
+OC[C@H]1O[C@@H](c2cc(-c3ccccc3)on2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL3770127,0
+OC[C@H]1O[C@@H](c2cc(O)c(Br)cc2O)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL1738941,0
+OC[C@H]1O[C@@H](c2cc(O)c(Cl)cc2O)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL1738938,0
+OC[C@H]1O[C@@H](c2cc(O)cc(Cl)c2O)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL1738939,0
+OC[C@H]1O[C@@H](c2cc(O)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL1233215,0
+OC[C@H]1O[C@@H](c2cc3ccccc3[nH]2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL3936229,0
+OC[C@H]1O[C@@H](c2ccc(-c3ccc4ccccc4c3)[nH]2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL3946226,0
+OC[C@H]1O[C@@H](c2ccc(-c3ccccc3)[nH]2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL3968658,0
+OC[C@H]1O[C@@H](c2ccc[nH]2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL3937338,0
+OC[C@H]1O[C@@H](c2nc(-c3ccc(C(F)(F)F)cc3)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL3237968,0
+OC[C@H]1O[C@@H](c2nc(-c3ccc(O)cc3)no2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL549436,0
+OC[C@H]1O[C@@H](c2nc(-c3ccc(OCc4ccccc4)cc3)no2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL550109,0
+OC[C@H]1O[C@@H](c2nc(-c3ccc4cc5ccccc5cc4c3)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL4175176,0
+OC[C@H]1O[C@@H](c2nc(-c3ccc4ccc5cccc6ccc3c4c56)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL4172858,0
+OC[C@H]1O[C@@H](c2nc(-c3ccc4ccccc4c3)cs2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL3770888,0
+OC[C@H]1O[C@@H](c2nc(-c3cccc(-c4ccccc4)c3)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL4165855,0
+OC[C@H]1O[C@@H](c2nc(-c3cccc4ccccc34)no2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL558444,0
+OC[C@H]1O[C@@H](c2nc(-c3ccccc3)cs2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL3769528,0
+OC[C@H]1O[C@@H](c2nc(-c3ccccc3)no2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL549701,0
+OC[C@H]1O[C@@H](c2nc(-c3ccccn3)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL3237977,0
+OC[C@H]1O[C@@H](c2nc3ccccc3s2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL559793,0
+OC[C@H]1O[C@@H](c2nnc(-c3ccc(O)cc3)o2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL562640,0
+OC[C@H]1O[C@@H](c2nnc(-c3ccc4ccccc4c3)o2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL562727,0
+OC[C@H]1O[C@@H](c2nnc(-c3cccc4ccccc34)o2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL554498,0
+OC[C@H]1O[C@@H](c2nnc(-c3ccccc3)o2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL541948,0
+OC[C@H]1O[C@@H](c2noc(-c3cccc4ccccc34)n2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL560323,0
+OC[C@H]1O[C@@H](c2noc(-c3ccccc3)n2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL564761,0
+OC[C@H]1O[C@@H](n2cc(-c3ccc4ccccc4c3)nn2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL600003,0
+OC[C@H]1O[C@@H](n2cc(-c3cccc4ccccc34)nn2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL600202,0
+OC[C@H]1O[C@@H](n2cc(-c3ccccc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL601227,0
+OC[C@H]1O[C@@H](n2cc(Cc3ccccc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL600203,0
+OC[C@H]1O[C@@]2(CC(c3c[nH]c4ccccc34)=NO2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL3764090,0
+OC[C@H]1O[C@@]2(CC(c3cc4ccccc4[nH]3)=NO2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL3764673,0
+OC[C@H]1O[C@@]2(CC(c3cc4ccccc4c4ccccc34)=NO2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL3764195,0
+OC[C@H]1O[C@@]2(CC(c3cc4ccccc4o3)=NO2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL3763651,0
+OC[C@H]1O[C@@]2(CC(c3ccc4c(c3)OCCO4)=NO2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL3763976,0
+OC[C@H]1O[C@@]2(CC(c3ccc4c(c3)OCO4)=NO2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL3763929,0
+OC[C@H]1O[C@@]2(CC(c3ccccc3)=NO2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL594972,0
+OC[C@H]1O[C@@]2(ON=C(c3ccncc3)S2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL562745,0
+OC[C@H]1O[C@H](n2cc(-c3ccccc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL600004,0
+OC[C@H]1O[C@]2(ON=C(c3ccc(-c4ccccc4)cc3)S2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL555132,0
+OC[C@H]1O[C@]2(ON=C(c3ccc(F)cc3)S2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL489972,0
+OC[C@H]1O[C@]2(ON=C(c3ccccc3)S2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL523952,0
+O[C@@H]1[C@@H](O)[C@H](c2nc(-c3ccc4ccccc4c3)c[nH]2)OC[C@H]1O,CHEMBL4075602,0
+O[C@@H]1[C@@H](O)[C@H](c2nc(-c3ccc4ccccc4c3)n[nH]2)OC[C@H]1O,CHEMBL4089805,0
+Oc1ccccc1-c1ccccc1,CHEMBL108829,0
+Oc1nc(=S)[nH]c(O)c1/N=N/c1ccc(-c2nc3ccccc3[nH]2)cc1,CHEMBL3959363,0
+S=C1N=C(Nc2ccc(-c3nc4ccccc4[nH]3)cc2)CN1,CHEMBL3943625,0
+S=C1N=C(Nc2ccc(-c3nc4ccccc4[nH]3)cc2)CNN1,CHEMBL3925760,0
+[N-]=[N+]=NCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,CHEMBL1232255,0
+c1ccc(C2=NC3CCCCC3N2)cc1,CHEMBL3323446,0
+c1ccc(C2=NCCCCN2)cc1,CHEMBL3323445,0
+c1ccc(C2=NCCCCO2)cc1,CHEMBL3323440,0
+c1ccc(C2=NCCCN2)cc1,CHEMBL13670,0
+c1ccc(C2=NCCCO2)cc1,CHEMBL3323439,0
+c1ccc(C2=NCCS2)cc1,CHEMBL3323441,0
+c1ccc2[nH]c(-c3ccc(NC4=NCCNC4)cc3)nc2c1,CHEMBL3890503,0

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

@@ -0,0 +1,30 @@
+{
+  "target": "pygm",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:44.677033",
+  "n_actives_total": 138,
+  "n_inactives_raw": 1380,
+  "n_inactives_working": 1380,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 117,
+  "train_inactives": 1170,
+  "train_total": 1287,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8478260869565217,
+  "val_actives": 21,
+  "val_inactives": 210,
+  "val_total": 231,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15217391304347827,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 10,
+  "test_inactives": 400,
+  "test_total": 410,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL4696_final_ecfp4.npz",
+  "topu_npz": "CHEMBL4696_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}