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topu-lbvs-full/5ht3a/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
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+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:39.523425",
+  "n_actives_total": 723,
+  "n_inactives_raw": 7230,
+  "n_inactives_working": 7230,
+  "inactive_capped": false,
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+  "train_pct_of_actives": 0.8492392807745505,
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+  "val_inactives": 1090,
+  "val_total": 1199,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.1507607192254495,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 49,
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+  "test_total": 2009,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1899_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1899_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/5ht3a/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "5ht3a",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:45.568087",
+  "n_actives_total": 723,
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+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1899_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1899_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/5ht6r/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "5ht6r",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:39.598855",
+  "n_actives_total": 4084,
+  "n_inactives_raw": 40840,
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+  "inactive_capped": false,
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+  "val_total": 6743,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15009794319294809,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 47,
+  "test_inactives": 1880,
+  "test_total": 1927,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL3371_final_ecfp4.npz",
+  "topu_npz": "CHEMBL3371_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/5ht6r/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "5ht6r",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:45.591418",
+  "n_actives_total": 4084,
+  "n_inactives_raw": 40840,
+  "n_inactives_working": 40840,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 3471,
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+  "val_ratio": 10.0,
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+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 47,
+  "test_inactives": 1880,
+  "test_total": 1927,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL3371_final_ecfp4.npz",
+  "topu_npz": "CHEMBL3371_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/5ht6r/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "5ht6r",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:47.854265",
+  "n_actives_total": 4084,
+  "n_inactives_raw": 40840,
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+  "test_inactives": 1880,
+  "test_total": 1927,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL3371_final_ecfp4.npz",
+  "topu_npz": "CHEMBL3371_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/aa2ar/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "aa2ar",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:39.680424",
+  "n_actives_total": 5032,
+  "n_inactives_raw": 50320,
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+  "inactive_capped": false,
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+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15003974562798092,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 127,
+  "test_inactives": 5080,
+  "test_total": 5207,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL251_final_ecfp4.npz",
+  "topu_npz": "CHEMBL251_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/aa2ar/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "aa2ar",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:45.620217",
+  "n_actives_total": 5032,
+  "n_inactives_raw": 50320,
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+  "test_inactives": 5080,
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+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL251_final_ecfp4.npz",
+  "topu_npz": "CHEMBL251_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/aa2ar/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "aa2ar",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:47.879972",
+  "n_actives_total": 5032,
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+  "test_inactives": 5080,
+  "test_total": 5207,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL251_final_ecfp4.npz",
+  "topu_npz": "CHEMBL251_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/aa3r/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "aa3r",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:39.751658",
+  "n_actives_total": 4022,
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+  "test_total": 4920,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL256_final_ecfp4.npz",
+  "topu_npz": "CHEMBL256_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/aa3r/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "aa3r",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:45.644875",
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+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL256_final_ecfp4.npz",
+  "topu_npz": "CHEMBL256_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/aa3r/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "aa3r",
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+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL256_final_ecfp4.npz",
+  "topu_npz": "CHEMBL256_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/abl1/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "abl1",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:39.835671",
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+  "test_total": 3977,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1862_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1862_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/dhi1/CHEMBL4235_topUnbiased.csv

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+COc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4n3C)CC2)cc1[N+](=O)[O-],CHEMBL2425593,0
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+COc1ccc(S(=O)(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1,CHEMBL255508,0
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+COc1ccc2cc(C(C)=O)c(=O)oc2c1,CHEMBL1411619,0
+COc1ccc2ccc(=O)oc2c1,CHEMBL49732,0
+COc1ccc2nc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)sc2c1,CHEMBL258005,0
+COc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1,CHEMBL401526,0
+COc1cccc(-c2ccc(C(=O)N(C)c3cccc(C)c3)s2)c1F,CHEMBL2324361,0
+COc1cccc(-c2ccc(C(=O)N(C)c3cccc(OC)c3)s2)c1,CHEMBL2324679,0
+COc1cccc(C(=O)CS(=O)(=O)c2nnc(C)s2)c1,CHEMBL3219689,0
+COc1cccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1OC,CHEMBL1164071,0
+COc1cccc(N(C)C(=O)c2ccc(-c3cccc(C)c3)s2)c1,CHEMBL2324690,0
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+CS(=O)(=O)Nc1cccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1,CHEMBL1164555,0
+CS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,CHEMBL1164647,0
+CS(=O)(=O)c1cccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1,CHEMBL1163720,0
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+Cc1c(/C=N/N=C2\CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cnn1C,CHEMBL1628094,0
+Cc1c(C#N)ccc2c1[C@@H]1CCCN(C(=O)c3ccc4nc[nH]c4c3)[C@@H]1C2,CHEMBL3674427,0
+Cc1c(Cl)cccc1C(=O)N1CCCC[C@@H]1c1nc(-c2ccccc2)no1,CHEMBL2334182,0
+Cc1c(Cl)cccc1C(=O)N1CCCC[C@H]1c1nc(-c2ccccc2)no1,CHEMBL2334181,0
+Cc1c(Cl)cccc1C(=O)N1CCC[C@@H](c2nc(-c3ccccc3)no2)C1,CHEMBL2334184,0
+Cc1c(Cl)cccc1C(=O)N1CCC[C@H](c2nc(-c3ccc(Br)cc3)no2)C1,CHEMBL2334145,0
+Cc1c(Cl)cccc1C(=O)N1CCC[C@H](c2nc(-c3cccs3)no2)C1,CHEMBL2334149,0
+Cc1c(Cl)cccc1C(=O)N1CCC[C@H](c2nc(C34CC5CC(CC(C5)C3)C4)no2)C1,CHEMBL2334152,0
+Cc1c(Cl)cccc1C(=O)N1CCC[C@H](c2nnc(-c3ccccc3)n2C)C1,CHEMBL2334178,0
+Cc1c(Cl)cccc1Oc1cccn2c(C34CCN(CC3)CC4)nnc12,CHEMBL1800128,0
+Cc1c(Cl)cccc1Oc1cccn2c(C3CCNC(=O)CC3)nnc12,CHEMBL1800126,0
+Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@]1(C)C(=O)NC12CC3CC(CC(O)(C3)C1)C2,CHEMBL2152224,0
+Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)N[C@H]1C2CC3CC1C[C@@](C(N)=O)(C3)C2,CHEMBL3120757,0
+Cc1c(Cl)cccc1S(=O)(=O)Nc1cccc(CC(=O)N2CCN(C)CC2)n1,CHEMBL495613,0
+Cc1c(Cl)cccc1S(=O)(=O)Nc1cccc(CC(=O)N2CCN(Cc3ccccc3)CC2)n1,CHEMBL495815,0
+Cc1c(Cl)cccc1S(=O)(=O)Nc1cccc(CC(=O)N2CCOCC2)n1,CHEMBL522379,0
+Cc1c(Cl)cccc1S(=O)(=O)Nc1cccc(CC(=O)N2CCSCC2)n1,CHEMBL495814,0
+Cc1c(Cl)cccc1S(=O)(=O)Nc1cccc(CC(=O)O)n1,CHEMBL496817,0
+Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(-c2ccc(C#N)cc2)co1,CHEMBL196782,0
+Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(-c2ccccc2)co1,CHEMBL371074,0
+Cc1c(I)cccc1C(=O)N1CCC[C@H](c2nc(-c3ccccc3)no2)C1,CHEMBL2334167,0
+Cc1cc(-c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)ccc1NS(=O)(=O)c1ccccc1,CHEMBL512532,0
+Cc1cc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)n1-c1ccc(O)cc1,CHEMBL513427,0
+Cc1cc(C)c(O)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1,CHEMBL4068113,0
+Cc1cc(C)c(OCC(=O)N/N=C/c2ccc(O)cc2O)c(Br)c1,CHEMBL3314614,0
+Cc1cc(C)c(S(=O)(=O)Nc2cccc(O)c2)cc1C,CHEMBL3314619,0
+Cc1cc(OCCOc2ccc(N)cc2)ccc1N1C(N)=NC(N)=NC1(C)C,CHEMBL488681,0
+Cc1cc(S(=O)(=O)Nc2cccc(O)c2)c(C)cc1Cl,CHEMBL3314624,0
+Cc1cc2cccc(NC(=O)CC3(CC(=O)O)CCCC3)c2[nH]1,CHEMBL564910,0
+Cc1ccc(-c2ccc3ccc(=O)oc3c2)cc1,CHEMBL1650710,0
+Cc1ccc(-c2ccc3oc(=O)ccc3c2)cc1,CHEMBL1650718,0
+Cc1ccc(C(=O)N2CCN(c3nc4ccccc4[nH]3)CC2)cc1,CHEMBL2425586,0
+Cc1ccc(C23CC4CC(CC(C(=O)N5CCN(C(=O)c6ccccc6)CC5)(C4)C2)C3)cc1,CHEMBL246977,0
+Cc1ccc(C23CC4CC(CC(C(=O)N5CCN(S(=O)(=O)c6ccccc6)CC5)(C4)C2)C3)cc1,CHEMBL247380,0
+Cc1ccc(CN(C)C(=O)C23CC4CC(CC(C4)C2)C3)s1,CHEMBL2159080,0
+Cc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(O)c1,CHEMBL363454,0
+Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1O,CHEMBL3314612,0
+Cc1ccc(O)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1,CHEMBL4105682,0
+Cc1ccc(S(=O)(=O)N(C)C2(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1F,CHEMBL3739624,0
+Cc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,CHEMBL257781,0
+Cc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1,CHEMBL2425585,0
+Cc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,CHEMBL241150,0
+Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1,CHEMBL401524,0
+Cc1ccc2nc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)sc2c1,CHEMBL401612,0
+Cc1cccc(CN(C)C(=O)C23CC4CC(CC(C4)C2)C3)c1,CHEMBL2159640,0
+Cc1cccc(CN(C)C(=O)C23CC4CC(CC(C4)C2)C3)n1,CHEMBL2159643,0
+Cc1cccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1,CHEMBL497186,0
+Cc1cccc(NS(=O)(=O)c2cccc3ccccc23)n1,CHEMBL497094,0
+Cc1cccc(NS(=O)(=O)c2ccccc2C(F)(F)F)n1,CHEMBL497020,0
+Cc1ccccc1-n1ncc2c1C(C)(C)CCN([C@H]1C3CC4CC1C[C@@](O)(C4)C3)C2=O,CHEMBL2338245,0
+Cc1ccccc1C(=O)N1CCC(c2c[nH]c3ccccc23)C1,CHEMBL2070221,0
+Cc1ccccc1N(CC(=O)N/N=C/c1ccc2c(c1)OCO2)C(=O)c1ccccc1,CHEMBL255992,0
+Cc1cnc2cc(C(=O)N3CCc4ncsc4CC3)nn2c1,CHEMBL3672905,0
+Cc1coc(NS(=O)(=O)c2cccc(Cl)c2C)n1,CHEMBL196015,0
+Cc1coc(NS(=O)(=O)c2cccc(Cl)c2CC(=O)O)n1,CHEMBL371050,0
+Cc1csc(CN(C)C(=O)C23CC4CC(CC(C4)C2)C3)c1,CHEMBL2159078,0
+Cc1csc(CN(C)C(=O)C23CC4CC(CC(C4)C2)C3)n1,CHEMBL2159088,0
+Cc1csc(CNC(=O)C23CC4CC(CC(C4)C2)C3)c1,CHEMBL2159079,0
+Cc1nc(C2CCN(C(=O)N3CCCc4ccccc43)CC2)no1,CHEMBL1761851,0
+Cc1nc2c(s1)CCN(C(=O)c1cc3ncc(Br)cn3n1)CC2,CHEMBL3672902,0
+Cc1nc2c(s1)CCN(C(=O)c1cc3ncc(Cl)cn3n1)CC2,CHEMBL3672909,0
+Cc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(-c2ccccc2)n1,CHEMBL2158477,0
+Cc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(C(C)(C)C)n1,CHEMBL2158473,0
+Cc1ncc(C2CCN(C(=O)N3CCCc4ccccc43)CC2)o1,CHEMBL1761854,0
+Cc1nnc(C2CCN(C(=O)N3CCCc4ccccc43)CC2)n1C,CHEMBL1761855,0
+Cc1nnc(C2CCN(C(=O)N3CCCc4ccccc43)CC2)o1,CHEMBL1761850,0
+Cc1nnc(S(=O)(=O)CC(=O)c2ccc3c(c2)OCCO3)s1,CHEMBL3219707,0
+Cc1nnc(SCC(=O)c2ccc(-c3ccccc3)cc2)s1,CHEMBL3219703,0
+Cc1nnc(SCC(=O)c2ccc(Br)cc2)s1,CHEMBL1375044,0
+Cc1nnc(SCC(=O)c2ccc(C#N)cc2)s1,CHEMBL3219700,0
+Cc1nnc(SCC(=O)c2ccc(C(=O)O)cc2)s1,CHEMBL3219697,0
+Cc1nnc(SCC(=O)c2ccc(C(F)(F)F)cc2)s1,CHEMBL3219701,0
+Cc1nnc(SCC(=O)c2ccc(N3CCCC3)cc2)s1,CHEMBL3219704,0
+Cc1nnc(SCC(=O)c2ccc(O)c(O)c2)s1,CHEMBL3219694,0
+Cc1nnc(SCC(=O)c2ccc(O)cc2)s1,CHEMBL3219696,0
+Cc1nnc(SCC(=O)c2ccc([N+](=O)[O-])cc2)s1,CHEMBL1334076,0
+Cc1nnc([S+]([O-])CC(=O)c2ccc(C#N)cc2)s1,CHEMBL3219685,0
+Cc1nnc([S+]([O-])CC(=O)c2ccc3c(c2)OCCO3)s1,CHEMBL3219706,0
+Clc1ccc(Cl)c(-c2ccc(CNc3nn[nH]n3)o2)c1,CHEMBL3314617,0
+Cn1c(-c2ccc(C(N)=O)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1,CHEMBL1760681,0
+Cn1c(C(=O)N2CCC[C@H](c3nc(-c4ccccc4)no3)C2)cc(Br)c1Br,CHEMBL2334164,0
+Cn1c(N2CCN(S(=O)(=O)c3ccc(C(=O)NO)cc3)CC2)nc2ccccc21,CHEMBL2425596,0
+Cn1c(N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)nc2ccccc21,CHEMBL2425594,0
+Cn1c(N2CCN(S(=O)(=O)c3cccc(C(=O)NO)c3)CC2)nc2ccccc21,CHEMBL2425597,0
+Cn1c(N2CCN(S(=O)(=O)c3cccc(C(=O)O)c3)CC2)nc2ccccc21,CHEMBL2425595,0
+Cn1c2c(c(=O)n1-c1c(Cl)cccc1Cl)[C@H]1CC[C@]2(C)C1(C)C,CHEMBL3291349,0
+Cn1c2c(c3ccccc31)CCN(C(=O)c1cc3ncc(Br)cn3n1)CC2,CHEMBL3672913,0
+Cn1c2c(sc1=O)CCN(C(=O)c1cc3ncc(Br)cn3n1)CC2,CHEMBL3672912,0
+Cn1cc(C(=O)N2CCC[C@H](c3nc(-c4ccccc4)no3)C2)c2ccccc21,CHEMBL2334161,0
+Cn1cnc2c1CCN(C(=O)c1cc3ncc(Br)cn3n1)CC2,CHEMBL3672911,0
+Cn1nc(-c2cccc(O)c2)nc1-c1ccc(-c2cccc(O)c2)cc1,CHEMBL1915966,0
+N#CC(c1ccccc1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1,CHEMBL396925,0
+N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4ccccc4)C3)n2)cc1,CHEMBL3339181,0
+N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCCC3C(=O)O)n2)cc1,CHEMBL3339193,0
+N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCCC3c3nnn[nH]3)n2)cc1,CHEMBL3339194,0
+N#Cc1ccc(=O)n([C@@H]2CCN(C(=O)OC3C4CC5CC3CC(O)(C5)C4)C2)c1,CHEMBL4114866,0
+N#Cc1ccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,CHEMBL1165632,0
+N#Cc1cccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1,CHEMBL1163878,0
+N#Cc1ccnc(O[C@@H]2CCN(C(=O)OC3C4CC5CC3CC(O)(C5)C4)C2)c1,CHEMBL4110156,0
+NC(=O)C12CC3CC(C1)C(NC(=O)CCNS(=O)(=O)c1ccccc1F)C(C3)C2,CHEMBL3609867,0
+NC(=O)C12CC3CC(C1)C(NC(=O)CNS(=O)(=O)c1ccccc1F)C(C3)C2,CHEMBL3609863,0
+NC(=O)C12CC3CC(C1)C(NC(=O)[C@@H](CO)NS(=O)(=O)c1ccccc1F)C(C3)C2,CHEMBL3609865,0
+NC(=O)C12CC3CC(C1)C(NC(=O)[C@H](CO)NS(=O)(=O)c1ccccc1F)C(C3)C2,CHEMBL3609866,0
+NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)CN1CCCN(c4ccc(F)cc4)S1(=O)=O)C(C3)C2,CHEMBL2036241,0
+NC(=O)c1c(O)nc(SCc2ccccc2Cl)c2c1CCCC2,CHEMBL1911693,0
+NCCCC[C@H](N)C(=O)N1CCC[C@@H]1C(=O)NC12CC3CC(CC(C3)C1)C2,CHEMBL4164554,0
+NCc1ccc(-c2cccc(S(=O)(=O)N3CCC(c4cnco4)CC3)n2)cc1,CHEMBL3339179,0
+NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,CHEMBL1164371,0
+NS(=O)(=O)c1cccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1,CHEMBL1163524,0
+N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3,CHEMBL4164959,0
+N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)NC12CC3CC(CC(C3)C1)C2,CHEMBL4160059,0
+N[C@@H](Cc1cccc(-c2ccccc2)c1)C(=O)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3,CHEMBL4165662,0
+N[C@@H](Cc1cccc(O)c1)C(=O)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3,CHEMBL4176267,0
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+Nc1c(Cl)cc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1Cl,CHEMBL3616705,0
+Nc1c(Cl)cc(C(=O)NC23CC4CC(O)(CC(C2)c2ccccc24)C3)cc1Cl,CHEMBL3741800,0
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+O=C(c1cc2ncc(Br)cn2n1)N1CCc2cc(Cl)nnc2CC1,CHEMBL3672903,0
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+O=C(c1cc2ncc(Br)cn2n1)N1CCc2ccsc2CC1,CHEMBL3672899,0
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+O=c1ccc2ccc(-c3ccccc3)cc2o1,CHEMBL1650709,0
+O=c1ccc2ccc(O)cc2o1,CHEMBL51628,0
+O=c1ccc2ccc(OS(=O)(=O)C(F)(F)F)cc2o1,CHEMBL1650556,0

topu-lbvs-full/dhi1/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "dhi1",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:46.277385",
+  "n_actives_total": 3280,
+  "n_inactives_raw": 32800,
+  "n_inactives_working": 32800,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 2788,
+  "train_inactives": 27880,
+  "train_total": 30668,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.85,
+  "val_actives": 492,
+  "val_inactives": 4920,
+  "val_total": 5412,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 14,
+  "test_inactives": 560,
+  "test_total": 574,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL4235_final_ecfp4.npz",
+  "topu_npz": "CHEMBL4235_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/dhi1/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "dhi1",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:48.493852",
+  "n_actives_total": 3280,
+  "n_inactives_raw": 32800,
+  "n_inactives_working": 32800,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 2788,
+  "train_inactives": 27880,
+  "train_total": 30668,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.85,
+  "val_actives": 492,
+  "val_inactives": 4920,
+  "val_total": 5412,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 14,
+  "test_inactives": 560,
+  "test_total": 574,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL4235_final_ecfp4.npz",
+  "topu_npz": "CHEMBL4235_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/dpp4/CHEMBL284_topUnbiased.csv

@@ -0,0 +1,1272 @@
+smiles,ID,is_active
+C=CC(CC)(CC)[C@H](N)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21,CHEMBL3350922,1
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+CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccccc1)NCC(=O)N1CCC[C@H]1C#N,CHEMBL473166,1
+CC(C)[C@H](N)C(=O)N1CCCC1,CHEMBL383705,1
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+CC[C@@H](C)[C@H](N)C(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1C#N,CHEMBL471547,1
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+C[C@H](c1nc(-c2ccccc2F)no1)[C@H](N)C(=O)N1CCCC1,CHEMBL219369,1
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+NCc1c(N)nc(-c2ccccc2)nc1-c1ccc(Cl)cc1,CHEMBL34603,1
+N[C@@H](CC(=O)N1CCSC1)Cc1cccc(C(F)(F)F)c1,CHEMBL185538,1
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+C#CC(CC)(CC)NCC(=O)N1C[C@@H](F)C[C@H]1C#N,CHEMBL472097,0
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+C=C1C[C@@H](C#N)N(C(=O)CNC(=O)c2cccc3ccccc23)C1,CHEMBL2022531,0
+C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,CHEMBL139702,0
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+C=CCC1(Cc2cc(OC)c(OC)c(OC)c2)C(=N)NC(=S)NC1=O,CHEMBL2234390,0
+CC#CC#CC#C/C=C/C=C/C(CCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,CHEMBL3343904,0
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+CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(CCC)c1=O,CHEMBL4127462,0
+CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(CCCCCC)c1=O,CHEMBL4126586,0
+CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(CCCCCCCCCC)c1=O,CHEMBL4129544,0
+CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2c(Br)c(Br)c(OC)c(OC)c2Br)c1=O,CHEMBL4128866,0
+CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(Br)c(OC)c(OC)c2)c1=O,CHEMBL4127391,0
+CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(C)cc(C)c2)c1=O,CHEMBL4126820,0
+CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(F)cc(F)c2)c1=O,CHEMBL4130083,0
+CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(OC)c(OC)c(Br)c2Br)c1=O,CHEMBL4130231,0
+CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(OC)c(OC)c2)c1=O,CHEMBL4126008,0
+CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(C(=O)N3CCC[C@H]3C(=O)OC)c2)c1=O,CHEMBL4868921,0
+CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(C(=O)O)c2Br)c1=O,CHEMBL4875769,0
+CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(C(=O)O)c2F)c1=O,CHEMBL4876933,0
+CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2C(=O)N(C)C)c1=O,CHEMBL4559809,0
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+CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2C(=O)NCC(=O)O)c1=O,CHEMBL4437931,0
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+CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(CCCc1ccccc1)C1=NCCCN12,CHEMBL4549857,0
+CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)nc1n2CCCN1CCCc1ccccc1,CHEMBL4443493,0
+CC#CCn1c(N2CCNC(=O)C2)nc2c1c(=O)[nH]c(=O)n2C,CHEMBL3616915,0
+CC#CCn1c(N2CCNC(=O)C2)nc2c1c(=O)n(Cc1ccccn1)c(=O)n2C,CHEMBL3616910,0
+CC#CCn1c(N2CCNC(=O)C2)nc2c1c(=O)n(Cc1cccnc1)c(=O)n2C,CHEMBL3616911,0
+CC#CCn1c(N2CCNC(=O)C2)nc2c1c(=O)n(Cc1ccncc1)c(=O)n2C,CHEMBL3616912,0
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+CC(=O)Nc1nnc(S(N)(=O)=O)s1,CHEMBL20,0
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+CC(C)(C)C(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2,CHEMBL5429638,0
+CC(C)(C)C(C)(C)NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N,CHEMBL378712,0
+CC(C)(C)C(N)C(=O)N1CCCC1C#N,CHEMBL499523,0
+CC(C)(C)COC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2,CHEMBL5427056,0
+CC(C)(C)NC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5cc(F)c(F)cc5C4)(C3)C1)C2,CHEMBL5407990,0
+CC(C)(C)NC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2,CHEMBL5398643,0
+CC(C)(C)NC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2,CHEMBL5403872,0
+CC(C)(C)NC(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2,CHEMBL5426720,0
+CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccccc1,CHEMBL2022524,0
+CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1,CHEMBL1243215,0
+CC(C)(C)Nc1cc(NC(C)(C)C)n2nccc2n1,CHEMBL4799877,0
+CC(C)(C)Nc1nc2scnn2c(=O)c1[N+](=O)[O-],CHEMBL4540237,0
+CC(C)(C)OC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12,CHEMBL4878759,0
+CC(C)(C)OC(=O)N1CCC[C@H]1C#N,CHEMBL1081012,0
+CC(C)(C)OC(=O)N1CCN(CC(=O)Nc2cccc([C@H](NC(=O)OCc3ccccc3)C(=O)O)c2)CC1,CHEMBL4247236,0
+CC(C)(C)OC(=O)N1CCN(Cc2cn([C@H]3C[C@@H](C(=O)N4CCCC4)N(C(=O)CCCc4ccccc4)C3)nn2)CC1,CHEMBL2178974,0
+CC(C)(C)OC(=O)N1CCN(c2cn(CC(=O)NCC(=O)N3CCC[C@H]3C#N)nn2)CC1,CHEMBL2022522,0
+CC(C)(C)OC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5cc(F)c(F)cc5C4)(C3)C1)C2,CHEMBL5402430,0
+CC(C)(C)OC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2,CHEMBL5421476,0
+CC(C)(C)OC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2,CHEMBL5399745,0
+CC(C)(C)OC(=O)NCc1cn([C@@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)CCCc3ccccc3)C2)nn1,CHEMBL2178957,0
+CC(C)(C)OC(=O)NCc1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)OCc3ccccc3)C2)nn1,CHEMBL2179408,0
+CC(C)(C)OC(=O)NCc1cn([C@H]2C[C@@H](C(=O)N3CCC[C@H]3C#N)N(C(=O)CCCc3ccccc3)C2)nn1,CHEMBL2178959,0
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2,CHEMBL5398362,0
+CC(C)(C)OC[C@H](N)C(=O)N1CC[C@@H]2C[C@@H]21,CHEMBL236100,0
+CC(C)(C)[C@H](N)C(=O)N1CCCN1,CHEMBL237090,0
+CC(C)(C)[C@H](N)C(=O)N1CC[C@@H]2C[C@H]21,CHEMBL395185,0
+CC(C)(C)[C@H](N)Cc1cc(F)c(F)cc1F,CHEMBL450091,0
+CC(C)(C)c1cccc(C(C)(C)C)c1N1C(=O)c2ccc(N)cc2C1=O,CHEMBL1771578,0
+CC(C)(OC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2)C(Cl)(Cl)Cl,CHEMBL5425283,0
+CC(C)=CCn1c(N2CC3CCCNC3C2)nc2c1c(=O)n(C)c(=O)n2C,CHEMBL2408775,0
+CC(C)=CCn1c(N2CC3CCNC3C2)nc2c1c(=O)n(C)c(=O)n2C,CHEMBL2408772,0
+CC(C)=CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(C)c(=O)n2C,CHEMBL2408773,0
+CC(C)=CCn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(C)c(=O)n2C,CHEMBL2408656,0
+CC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C,CHEMBL2408641,0
+CC(C)=CCn1c(OC2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C,CHEMBL2408650,0
+CC(C)=CCn1c(OC2CCNCC2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C,CHEMBL2408643,0
+CC(C)=CCn1c(OCC(C)(C)CN)nc2c1c(=O)n(C)c(=O)n2C,CHEMBL2408636,0
+CC(C)=CCn1c(OCCCN)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C,CHEMBL2408640,0
+CC(C)=CCn1c(OC[C@@H](N)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,CHEMBL2408653,0
+CC(C)=CCn1c(OC[C@@H]2CCCN2)nc2c1c(=O)n(C)c(=O)n2C,CHEMBL2408648,0
+CC(C)=CCn1c(OC[C@H](C)N)nc2c1c(=O)n(C)c(=O)n2C,CHEMBL2408654,0
+CC(C)=CCn1c(OC[C@H]2CCCN2)nc2c1c(=O)n(C)c(=O)n2C,CHEMBL2408647,0
+CC(C)=CCn1c(OC[C@H]2CCCN2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C,CHEMBL2408649,0
+CC(C)=CCn1c(O[C@@H](C)CN)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C,CHEMBL2408637,0
+CC(C)=CCn1c(O[C@@H]2CCNC2)nc2c1c(=O)n(C)c(=O)n2C,CHEMBL2408652,0
+CC(C)=CCn1c(O[C@H]2CCNC2)nc2c1c(=O)n(C)c(=O)n2C,CHEMBL2408645,0
+CC(C)C(C)(C)NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N,CHEMBL209764,0
+CC(C)C(N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Oc1ccc(CCC(=O)c2cc(O)ccc2O)c(O)c1)C(C)C,CHEMBL4173444,0
+CC(C)C(N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Oc1ccc(CCC(=O)c2cc(O)ccc2O)cc1)C(C)C,CHEMBL4168947,0
+CC(C)C(NCC(=O)N1CCC[C@H]1C#N)C(C)C,CHEMBL96891,0
+CC(C)CC(=O)NCC(=O)N1CCC[C@H]1C#N,CHEMBL2024674,0
+CC(C)CCN(CC(=O)N1CCC[C@H]1C#N)C(=O)c1ccnc2ccccc12,CHEMBL3233546,0
+CC(C)CCNC(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2,CHEMBL5402378,0
+CC(C)CNCC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N,CHEMBL504237,0
+CC(C)CNc1nc2scnn2c(=O)c1[N+](=O)[O-],CHEMBL4554062,0
+CC(C)COC(=O)n1c(-c2ccc(C#Cc3ccccc3)cc2)nc2ccccc21,CHEMBL513719,0
+CC(C)CS(=O)(=O)Nc1ccc(OCCNCC2COc3ccccc3O2)cc1,CHEMBL5176469,0
+CC(C)C[C@@H](O)C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F,CHEMBL5430978,0
+CC(C)C[C@H](N)C(=O)N1CCCC1,CHEMBL453574,0
+CC(C)C[C@H](N)C(=O)N1CC[C@@H]2C[C@@H]21,CHEMBL442704,0
+CC(C)C[C@H](NC(=O)N1CCC(C(=O)Nc2nccs2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1,CHEMBL4460323,0
+CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O,CHEMBL29292,0
+CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O,CHEMBL435573,0
+CC(C)Cn1c(CN(C)C)c(-c2ccccc2)c2cc(Cl)ccc2c1=O,CHEMBL1812732,0
+CC(C)Nc1nc2scnn2c(=O)c1[N+](=O)[O-],CHEMBL4535561,0
+CC(C)S(=O)(=O)Nc1ccc(OCCNCC2COc3ccccc3O2)cc1,CHEMBL5184240,0
+CC(C)[C@@H](C[C@H](N)C(=O)N1CCCCC1)NCc1ccc(Cl)cc1,CHEMBL373665,0
+CC(C)[C@H](N)C(=O)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1,CHEMBL236586,0
+CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(N)=O,CHEMBL3086657,0
+CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)Nc1ccc2ncccc2c1,CHEMBL567366,0
+CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,CHEMBL91777,0
+CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21,CHEMBL1349,0
+CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O,CHEMBL39616,0
+CC(C)[C@H](NC12CC3CC(CC(N)(C3)C1)C2)C(=O)N1Cc2ccccc2C1,CHEMBL5396828,0
+CC(C)[C@H](NC12CC3CC(CC(NC(=O)OC(C)(C)C)(C3)C1)C2)C(=O)N1Cc2ccccc2C1,CHEMBL5402264,0
+CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCN(C(=O)C[C@H](N)C(=O)N3Cc4ccccc4C3)CC2)c(C(C)C)c1,CHEMBL1811949,0
+CC(C)c1ccc(N2C(=O)Cc3ccccc3C2=O)cc1,CHEMBL316290,0
+CC(C)c1ccc([C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@@H]2N)cc1,CHEMBL236934,0
+CC(C)c1cccc(C(C)C)c1N1C(=O)Cc2ccccc2C1=O,CHEMBL315938,0
+CC(C)c1cccc(C(C)C)c1N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=S,CHEMBL151999,0
+CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc(N)cc2C1=O,CHEMBL90558,0
+CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc(O)cc2C1=O,CHEMBL313952,0
+CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O,CHEMBL91130,0
+CC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc(O)c2C1=O,CHEMBL88474,0
+CC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O,CHEMBL90616,0
+CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccccc2C1=O,CHEMBL89081,0
+CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccccc2C1=S,CHEMBL329471,0
+CC(C)c1ccccc1N1C(=O)Cc2ccccc2C1=O,CHEMBL86373,0
+CC(N)(CNCC(=O)N1CCC[C@H]1C#N)C(=O)O,CHEMBL329581,0
+CC1(C)CC(=O)C2=C(C1)NC(C(=O)O)=CC2c1ccc(Br)cc1,CHEMBL1164303,0
+CC1(C)CC(=O)C2=C(C1)NC(C(=O)O)=CC2c1ccc(Cl)cc1,CHEMBL1164251,0
+CC1(C)CC(=O)C2=C(C1)NC(C(=O)O)=CC2c1ccc(F)cc1,CHEMBL1165378,0
+CC1(C)CC(=O)C2=C(C1)NC(C(=O)O)=CC2c1ccccc1,CHEMBL1164249,0
+CC1(C)CC(=O)C2=C(C1)NC(c1ccccc1)=CC2c1c[nH]c2ccccc12,CHEMBL1163779,0
+CC1(C)CC(=O)C2=C(C1)NC(c1ccccc1)=CC2c1ccc(Cl)cc1,CHEMBL1164073,0
+CC1(C)CC(=O)C2=C(C1)NC(c1ccccc1)=CC2c1ccc(F)cc1,CHEMBL1163827,0
+CC1(C)CC(=O)C2=C(C1)NC(c1ccccc1)=CC2c1ccc([N+](=O)[O-])cc1,CHEMBL1164300,0
+CC1(C)CC(=O)C2=C(C1)NC(c1ccccc1)=CC2c1ccccc1,CHEMBL1164066,0
+CC1(C)CC(=O)C2=C(C1)NC(c1ccccc1)=CC2c1ccco1,CHEMBL1163709,0
+CC1(C)CC(=O)c2c(-c3ccc(F)cc3)cc(-c3ccccc3)nc2C1,CHEMBL1163755,0
+CC1(C)CCCC1(C)NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N,CHEMBL427036,0
+CC1(C)OCCN1C(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1,CHEMBL380760,0
+CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2NCC(=O)N1CCC[C@H]1C#N,CHEMBL4238169,0
+CC1(C)c2cnc(C3CC3)nc2CN1[C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1,CHEMBL2425065,0
+CC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCSC1,CHEMBL383087,0
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+CC[C@@H](C)[C@H](N)C(=O)N1CCC(C)C1,CHEMBL3798777,0
+CC[C@@H](C)[C@H](N)C(=O)N1C[C@H](N=[N+]=[N-])C[C@H]1C#N,CHEMBL511659,0
+CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccc(C(F)(F)F)cc2C1,CHEMBL488225,0
+CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccc(C)cc2C1,CHEMBL506177,0
+CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccc(F)cc2C1,CHEMBL502153,0
+CC[C@@H](C)[C@H](N)C(=O)N1Cc2cccc(F)c2C1,CHEMBL488105,0
+CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccccc2C1P(=O)(Oc1ccc(NC(C)=O)cc1)Oc1ccc(NC(C)=O)cc1,CHEMBL238050,0
+CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccccc2C1P(=O)(Oc1ccccc1)Oc1ccccc1,CHEMBL237860,0
+CC[C@@H](C)[C@H](N)C(=O)N1Cc2cn[nH]c2C1,CHEMBL3800132,0
+CC[C@@H](C)[C@H](N)C(=O)N1Cc2conc2C1,CHEMBL3800380,0
+CC[C@@H](C)[C@H](N)C(=O)N1Cc2nc(C)sc2C1,CHEMBL3797536,0
+CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O,CHEMBL1790185,0
+CC[C@@H](C[C@H](N)C(=O)N1CCCCC1)NCc1ccc(Cl)cc1,CHEMBL215244,0
+CC[C@H](C)[C@H](N)C(=O)N1CC=CC1,CHEMBL461291,0
+CC[C@H](C)[C@H](N)C(=O)N1CC=CCC1,CHEMBL452470,0
+CC[C@H](C)[C@H](N)C(=O)N1CCC(Cl)C1,CHEMBL460887,0
+CC[C@H](C)[C@H](N)C(=O)N1CCC(N=[N+]=[N-])C1,CHEMBL460885,0
+CC[C@H](C)[C@H](N)C(=O)N1CCC(O)C1,CHEMBL503809,0
+CC[C@H](C)[C@H](N)C(=O)N1CCC1,CHEMBL461496,0
+CC[C@H](C)[C@H](N)C(=O)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1,CHEMBL427850,0
+CC[C@H](C)[C@H](N)C(=O)N1CCCCC1,CHEMBL83418,0
+CC[C@H](C)[C@H](N)C(=O)N1CCCCCC1,CHEMBL446007,0
+CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(Br)cc2C1,CHEMBL469878,0
+CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(C(C)(C)C)cc2C1,CHEMBL469678,0
+CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(C(F)(F)F)cc2C1,CHEMBL469679,0
+CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(C)cc2C1,CHEMBL469669,0
+CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(F)cc2C1,CHEMBL466590,0
+CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(I)cc2C1,CHEMBL508193,0
+CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(N=[N+]=[N-])cc2C1,CHEMBL487432,0
+CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc([N+](=O)[O-])cc2C1,CHEMBL510322,0
+CC[C@H](C)[C@H](N)C(=O)N1Cc2cccc(C)c2C1,CHEMBL469892,0
+CC[C@H](C)[C@H](N)C(=O)N1Cc2cccc(F)c2C1,CHEMBL469891,0
+CC[C@H](C)[C@H](N)C(=O)N1Cc2ccccc2C1,CHEMBL469890,0
+CC[C@H](C)[C@H](N)C(=O)N1Cc2ccccc2C1P(=O)(Oc1ccc(NC(C)=O)cc1)Oc1ccc(NC(C)=O)cc1,CHEMBL437965,0
+CC[C@H](C)[C@H](N)C(=O)N1Cc2ccccc2C1P(=O)(Oc1ccccc1)Oc1ccccc1,CHEMBL399402,0
+CC[C@H](C)[C@H](N)C(=O)N1Cc2cccnc2C1,CHEMBL453199,0
+CC[C@H](C)[C@H](N)C(=O)NC1CCCC1,CHEMBL457550,0
+CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN)[C@@H](C)CC)C(=O)O,CHEMBL4535549,0
+CC[C@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2cn(C)c3cc(C)cc(C)c23)c1=O,CHEMBL3640116,0
+CC[C@]1(N)CCCN(c2cc3c(c(=O)n(C)c(=O)n3C)n2Cc2cc(F)ccc2C#N)C1,CHEMBL1819092,0
+CCc1cc(N2CCC[C@@H](N)C2)c2c(n1)n(C)c(=O)n2Cc1ccccc1C#N,CHEMBL3329697,0
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+CN(C)C(=O)C[C@H](N)Cc1ccccc1,CHEMBL375679,0
+CN(C)C(CN)c1cccnc1,CHEMBL382669,0
+CN(C)CC(N)c1ccccc1,CHEMBL380754,0
+CN(C)CCCNCC(F)=C1CCCC1,CHEMBL179028,0
+CN(C)CCCNCC(F)=C1CCCCC1,CHEMBL175988,0
+CN(C)Cc1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)CCCc3ccccc3)C2)nn1,CHEMBL2178972,0
+CN(C)S(=O)(=O)c1ccc(OCCNCC2COc3ccccc3O2)cc1,CHEMBL5193118,0
+CN(C)c1ccc(C#N)c(Cn2c(N3CCC[C@@H](N)C3)nc3cc[nH]c3c2=O)c1,CHEMBL4173013,0
+CN(C)c1ccc(C(N)CC(=O)c2c(O)c3ccccc3n(C)c2=O)cc1,CHEMBL3310991,0
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+COc1cc2c(cc1OC)CN(C(=O)CC(N)C(=O)N1Cc3ccccc3C1)CC2,CHEMBL361107,0
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+COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O,CHEMBL508494,0
+COc1ccc(-c2cc(-c3ccccc3)nc3c2C(=O)CC(C)(C)C3)cc1,CHEMBL1163756,0
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+COc1ccc(-c2cc(-c3ccccc3)no2)c(OCCN(C(C)C)C(C)C)c1,CHEMBL1783774,0
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+COc1ccc(-c2cc(C(=O)N3CCC(N)CC3)nc(C)c2CN)cc1,CHEMBL1688438,0
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+COc1ccc(-c2cc(C(=O)N3CCOCC3)nc(C)c2CN)cc1,CHEMBL1688434,0
+COc1ccc(-c2cc(C(=O)N3CC[C@@H](N)C3)nc(C)c2CN)cc1,CHEMBL1688437,0
+COc1ccc(-c2cc(C(=O)NC3CC3)c(CN)c(C)n2)cc1,CHEMBL1688526,0
+COc1ccc(-c2cc(C(=O)NC3CC3)nc(C)c2CN)cc1,CHEMBL1688432,0
+COc1ccc(-c2cc(C(=O)NCC(=O)N3CCC[C@H]3C#N)c3ccccc3n2)cc1,CHEMBL2385296,0
+COc1ccc(-c2cc(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccn2)cc1OC,CHEMBL3233559,0
+COc1ccc(-c2cc(C(=O)NCCN3CCNCC3)nc(C)c2CN)cc1,CHEMBL1688514,0
+COc1ccc(-c2cc(C(=O)NCc3ccc(Cl)c(Cl)c3)nc(C)c2CN)cc1,CHEMBL1688435,0
+COc1ccc(-c2cc(C(=O)Nc3cc(C)on3)nc(C)c2CN)cc1,CHEMBL1688436,0
+COc1ccc(-c2cc(CN)nc(C)c2C(N)=O)cc1,CHEMBL1688518,0
+COc1ccc(-c2nc(-c3ccccc3)nc(N)c2CN)cc1,CHEMBL36282,0
+COc1ccc(-n2ncc3c(=O)n(-c4ccc(Br)cn4)c(C)nc32)cc1,CHEMBL3618135,0
+COc1ccc(-n2ncc3c(=O)n(-c4ccc(F)cc4)c(C)nc32)cc1,CHEMBL3618033,0
+COc1ccc(-n2ncc3c(=O)n(-c4ccc([N+](=O)[O-])cn4)c(C)nc32)cc1,CHEMBL3618136,0
+COc1ccc(-n2ncc3c(=O)n(-c4ccccn4)c(C)nc32)cc1,CHEMBL3618133,0
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+COc1ccc(C(=O)NCC(=O)N2CCC[C@H]2C#N)cc1OC1CCCC1,CHEMBL2022510,0
+COc1ccc(C2=CC(c3ccccc3)C3=C(CC(C)(C)CC3=O)N2)cc1,CHEMBL1164171,0
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+COc1ccc(C2CC(OCC(C)C)=CC(=O)N2)cc1OC,CHEMBL520006,0
+COc1ccc(CCNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1OC,CHEMBL4853661,0
+COc1ccc(CCNC(=S)N/C=C2\C(=O)Oc3ccccc3C2=O)cc1OC,CHEMBL5281829,0
+COc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1OC,CHEMBL577605,0
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+COc1ccc(CCc2ccccc2N2C(=O)c3ccccc3C2=O)cc1OC,CHEMBL574787,0
+COc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1OC,CHEMBL4877950,0
+COc1ccc(CNCC(F)=C2CCCC2)cc1,CHEMBL368716,0
+COc1ccc(CNCC(F)=C2CCCCC2)cc1,CHEMBL180424,0
+COc1ccc(CNCC[C@H](N)C(=O)N2CCCCC2)cc1,CHEMBL99047,0
+COc1ccc(Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1,CHEMBL4748328,0
+COc1ccc(N2CCC(N)C(c3ccc(C)c(C)c3)C2)cc1OC,CHEMBL397353,0
+COc1ccc(N2CCC(N)C(c3ccc(C)cc3)C2)cc1OC,CHEMBL234616,0
+COc1ccc(OP(=O)(Oc2ccc(OC)cc2)C2CCCN2C(=O)C2CCCN2)cc1,CHEMBL9561,0
+COc1ccc([C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@@H]2N)cc1,CHEMBL237140,0
+COc1ccc2c(c1OC)C(O)N(C)c1c-2ccc2cc3c(cc12)OCO3,CHEMBL3220152,0
+COc1ccc2c(c1OC)CN(C)c1c-2ccc2cc3c(cc12)OCO3,CHEMBL400359,0
+COc1ccc2ccccc2c1CN[C@@H]1CN[C@H](C(=O)N2Cc3ccccc3C2)C1,CHEMBL3216065,0
+COc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1,CHEMBL3233843,0
+COc1ccc2nccc(C(=O)NCC(=O)N3CCC[C@H]3C#N)c2c1,CHEMBL2385271,0
+COc1cccc(-c2nc(-c3ccccc3)nc(N)c2CN)c1,CHEMBL290620,0
+COc1cccc(C(=O)NCC(=O)N2CCC[C@H]2C#N)c1,CHEMBL2024673,0
+COc1cccc(C2CN(c3ccc(OC)c(OC)c3)CCC2N)c1,CHEMBL231995,0
+COc1cccc(CNCC[C@H](N)C(=O)N2CCCCC2)c1,CHEMBL327499,0
+COc1cccc(OC)c1OCCNCC1COc2ccccc2O1,CHEMBL25554,0
+COc1cccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2C#N)c1,CHEMBL2022515,0
+COc1cccc2nccc(C(=O)NCC(=O)N3CCC[C@H]3C#N)c12,CHEMBL3233839,0
+COc1ccccc1-c1cn2c(-c3ccc(C(F)(F)F)c(F)c3)c(CN)c(C)nc2n1,CHEMBL1271065,0
+COc1ccccc1-c1cn2c(-c3ccc(Cl)c(C(F)(F)F)c3)c(CN)c(C)nc2n1,CHEMBL1271066,0
+COc1ccccc1CNCC[C@H](N)C(=O)N1CCCCC1,CHEMBL98647,0
+COc1ccccc1N1C(=O)Cc2ccccc2C1=O,CHEMBL88811,0
+CS(=O)(=O)Nc1ccc(OCCNCC2COc3ccccc3O2)cc1,CHEMBL5194237,0
+CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C(=O)C[C@@H](N)Cc3ccc(F)c(F)c3)C(Cc3ccccc3)C2)c1,CHEMBL184672,0
+CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C(=O)C[C@@H](N)Cc3ccccc3)C(Cc3ccccc3)C2)c1,CHEMBL365414,0
+CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C(=O)C[C@@H](N)Cc3ccccc3F)C(Cc3ccccc3)C2)c1,CHEMBL362538,0
+CS(=O)(=O)c1ccc(N2CC3CN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCN3C2=O)cc1,CHEMBL1275858,0
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+CS(=O)(=O)n1cc2c(n1)CN([C@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)O[C@@H]1C(F)(F)F)C2,CHEMBL4635648,0
+CS(=O)(=O)n1cc2c(n1)CN([C@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)O[C@H]1C(F)(F)F)C2,CHEMBL4643841,0
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+CSc1ccc(Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1,CHEMBL4762306,0
+CSc1ccccc1N1C(=O)Cc2ccccc2C1=O,CHEMBL89450,0
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+CSc1ccccc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O,CHEMBL153236,0
+C[C@@H](C[C@H](N)C(=O)N1CCCCC1)NCc1ccc(Cl)cc1,CHEMBL215299,0
+C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C#N,CHEMBL2021328,0
+C[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1C#N,CHEMBL3233539,0
+C[C@@H](O)[C@H](N)C(=O)N1CC[C@@H]2C[C@@H]21,CHEMBL236101,0
+C[C@@H](c1ccc(F)cc1C(F)(F)F)[C@H](N)C(=O)N1CC[C@H](F)C1,CHEMBL191652,0
+C[C@@H]1C(=O)NCCCN1C(=O)C[C@@H](N)Cc1cc(F)c(F)cc1F,CHEMBL384382,0
+C[C@@H]1CC(C)(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)C[C@@H]1C,CHEMBL206954,0
+C[C@@H]1CN(C(=O)C[C@H](N)C(=O)N2Cc3ccccc3C2)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1,CHEMBL1814749,0
+C[C@@H]1N[C@H](C(=O)NCC#N)C[C@@H]1C(=O)N(C)C,CHEMBL407293,0
+C[C@H](C#N)N(C)C(=O)[C@@H](N)C(C)(C)C,CHEMBL380664,0
+C[C@H](C[C@H](N)C(=O)N1CCCCC1)NCc1ccc(Cl)cc1,CHEMBL215824,0
+C[C@H](N)C(=O)N1CCCCC1P(=O)(O)Oc1ccccc1,CHEMBL338583,0
+C[C@H](N)C(=O)N1CCCCC1P(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1,CHEMBL423148,0
+C[C@H](N)C(=O)N1CCCCC1P(=O)(Oc1ccc(F)cc1)Oc1ccc(F)cc1,CHEMBL340965,0
+C[C@H](N)C(=O)N1CCCCC1P(=O)(Oc1ccccc1)Oc1ccccc1,CHEMBL125567,0
+C[C@H](N)C(=O)N1CCC[C@H]1P(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1,CHEMBL338267,0
+C[C@H](N)C(=O)N1CCC[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1,CHEMBL552804,0
+C[C@H](N)C(=S)N1CCCC1,CHEMBL97483,0
+C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C#N,CHEMBL1079410,0
+C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,CHEMBL2261077,0
+C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O,CHEMBL2261078,0
+C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O,CHEMBL2372384,0
+C[C@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1C#N,CHEMBL3233540,0
+C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL577,0
+C[C@H](O)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O,CHEMBL1790183,0
+C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)[C@H](N)C(=O)N1CCCC1,CHEMBL375875,0
+C[C@H](c1nc(-c2ccccc2)no1)[C@H](N)C(=O)N1CCCC1,CHEMBL216854,0
+C[C@H]1CC[C@@H](C#N)N1C(=O)CNC12CC3CC(CC(C3)C1)C2,CHEMBL379948,0
+C[C@H]1CN(C(=O)C[C@H](N)C(=O)N2Cc3ccccc3C2)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1,CHEMBL1814748,0
+C[C@H]1O[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N2[C@@H]1C#N,CHEMBL1079631,0
+C[C@H]1O[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N2[C@@H]1C#N,CHEMBL1079630,0
+Cc1c(-c2cc(S(=O)(=O)c3ccccc3)n[nH]2)c(=O)n(C)n1C,CHEMBL5290399,0
+Cc1cc(=O)oc2c3c(ccc12)OCC(CN1CCCC1)(CN1CCCC1)C3=O,CHEMBL1079574,0
+Cc1cc(=O)oc2c3c(ccc12)OCC(CN1CCCCC1)(CN1CCCCC1)C3=O,CHEMBL1080642,0
+Cc1cc(=O)oc2c3c(ccc12)OCC(CN1CCN(C)CC1)(CN1CCN(C)CC1)C3=O,CHEMBL1081742,0
+Cc1cc(=O)oc2c3c(ccc12)OCC(CN1CCN(c2ccccc2)CC1)(CN1CCN(c2ccccc2)CC1)C3=O,CHEMBL1076270,0
+Cc1cc(=O)oc2c3c(ccc12)OCC(CN1CCOCC1)(CN1CCOCC1)C3=O,CHEMBL1080641,0
+Cc1cc(=O)oc2c3c(ccc12)OCC(CO)(CN1CCCCC1)C3=O,CHEMBL1081672,0
+Cc1cc(=O)oc2c3c(ccc12)OCC(CO)(CN1CCOCC1)C3=O,CHEMBL1077922,0
+Cc1cc(=O)oc2c3c(ccc12)O[C@@H](c1cc(F)c(F)cc1F)[C@@H](N)C3,CHEMBL3968332,0
+Cc1cc(=O)oc2c3c(ccc12)O[C@@H](c1cc(F)c(F)cc1F)[C@H](N)C3,CHEMBL3971196,0
+Cc1cc(=O)oc2c3c(ccc12)O[C@H](c1cc(F)c(F)cc1F)[C@H](N)C3,CHEMBL3929764,0
+Cc1cc(=O)oc2cc(NC(=O)CN3CCNCC3)ccc12,CHEMBL5278677,0
+Cc1cc(C(=O)NCC(=O)N2CCC[C@H]2C#N)c2ccccc2n1,CHEMBL2385293,0
+Cc1cc(C)cc(N2C(=O)Cc3ccccc3C2=O)c1,CHEMBL8783,0
+Cc1cc(N2CCC[C@@H](N)C2)c2c(n1)n(C)c(=O)n2Cc1ccccc1C#N,CHEMBL3329696,0
+Cc1cc(N2CCN([C@H]3CN[C@@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1,CHEMBL2147776,0
+Cc1cc(NS(=O)(=O)c2ccc(NCC(=O)Nc3cccc([C@H](NC(=O)OCc4ccccc4)C(=O)O)c3)cc2)no1,CHEMBL4250137,0
+Cc1ccc(=N)n(Cc2cccc(F)c2)c1,CHEMBL3310988,0
+Cc1ccc(C(=O)CN[C@H](C)CCc2ccc(C(N)=O)cc2)cc1,CHEMBL386895,0
+Cc1ccc(C)c(N2C(=O)Cc3ccccc3C2=O)c1,CHEMBL442758,0
+Cc1ccc(C2=CC(c3ccccc3)C3=C(CC(C)(C)CC3=O)N2)cc1,CHEMBL1164874,0
+Cc1ccc(C2=CC(c3ccccc3)C3=C(CCCC3=O)N2)cc1,CHEMBL1164416,0
+Cc1ccc(CN2CC3CN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCN3C2=O)cc1,CHEMBL1276717,0
+Cc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)c(C)c1,CHEMBL4859756,0
+Cc1ccc(Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1,CHEMBL4779526,0
+Cc1ccc(Cl)cc1N1CCN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CC1,CHEMBL4854306,0
+Cc1ccc(N2C(=O)Cc3ccccc3C2=O)c(C)c1,CHEMBL89630,0
+Cc1ccc(NC(=O)CNc2cc3ccc4ccccc4c3oc2=O)cc1,CHEMBL5277638,0
+Cc1ccc(S(=O)(=O)Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1,CHEMBL4759201,0
+Cc1ccc(S(=O)(=O)N2CC(N)C(c3ccc(Cl)cc3Cl)C2)cc1,CHEMBL245552,0
+Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Nc2ccc(C(=N)N)cc2)C2CCCCC2)cc1,CHEMBL4130135,0
+Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Nc2ccc(C(=N)N)cc2)c2ccccc2)cc1,CHEMBL4129836,0
+Cc1ccc(S(=O)(=O)n2c(-c3ccc(C#Cc4ccccc4)cc3)nc3ccccc32)cc1,CHEMBL470112,0
+Cc1ccc(SCc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1,CHEMBL4780357,0
+Cc1ccc2c(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccnc2c1,CHEMBL3233834,0
+Cc1cccc(-c2nc(-c3ccccc3)nc(N)c2CN)c1,CHEMBL287534,0
+Cc1cccc(C)c1N1C(=O)Cc2ccccc2C1=O,CHEMBL91366,0
+Cc1cccc(C)c1N1C(=O)c2ccc(N)cc2C1=O,CHEMBL283880,0
+Cc1cccc(C)c1N1C(=O)c2ccc(O)cc2C1=O,CHEMBL424612,0
+Cc1cccc(C)c1N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O,CHEMBL113918,0
+Cc1cccc(C)c1N1C(=O)c2cccc(N)c2C1=O,CHEMBL315471,0
+Cc1cccc(C)c1N1C(=O)c2cccc(O)c2C1=O,CHEMBL277841,0
+Cc1cccc(C)c1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O,CHEMBL152529,0
+Cc1cccc(C)c1N1C(=O)c2ccccc2C1=O,CHEMBL8916,0
+Cc1cccc(N2C(=O)Cc3ccccc3C2=O)c1C,CHEMBL89026,0
+Cc1cccc2nccc(C(=O)NCC(=O)N3CCC[C@H]3C#N)c12,CHEMBL3233835,0
+Cc1nc(-c2ccc(Cl)cc2)cc(C(=O)N2CCCC2)c1CN,CHEMBL1688520,0
+Cc1nc(-c2ccc(Cl)cc2)cc(C(=O)N2CCOCC2)c1CN,CHEMBL1688521,0
+Cc1nc(-c2ccc(Cl)cc2Cl)cc(C(=O)N2CCCC2)c1CN,CHEMBL1688524,0
+Cc1nc(-c2ccc(Cl)cc2Cl)cc(C(=O)N2CCOCC2)c1CN,CHEMBL1688525,0
+Cc1nc(-c2ccc(Cl)cc2Cl)cc(C(=O)NC2CC2)c1CN,CHEMBL1688523,0
+Cc1nc(-c2ccc(F)cc2)cc(C(=O)N2CCCC2)c1CN,CHEMBL1688519,0
+Cc1nc(C(=O)N2CCCC2)cc(-c2ccc(F)cc2F)c1CN,CHEMBL1688421,0
+Cc1nc(C(=O)N2CCCC2)cc(-c2ccccc2F)c1CN,CHEMBL1687950,0
+Cc1nc(C(=O)N2CCOCC2)cc(-c2ccc(Cl)cc2Cl)c1CN,CHEMBL1688429,0
+Cc1nc(C(=O)N2CCOCC2)cc(-c2ccc(F)cc2)c1CN,CHEMBL1688417,0
+Cc1nc(C(=O)N2CCOCC2)cc(-c2ccc(F)cc2F)c1CN,CHEMBL1688422,0
+Cc1nc(C(=O)NC2CC2)cc(-c2ccc(Cl)cc2Cl)c1CN,CHEMBL1688427,0
+Cc1nc(C(=O)NC2CC2)cc(-c2ccccc2F)c1CN,CHEMBL1688414,0
+Cc1nc(C(=O)NCC(N)=O)cc(-c2ccc(Cl)cc2Cl)c1CN,CHEMBL1688430,0
+Cc1nc(C(=O)O)cc(-c2ccc(F)cc2)c1CN,CHEMBL1688409,0
+Cc1nc(C(=O)O)cc(-c2ccc(F)cc2F)c1CN,CHEMBL1688410,0
+Cc1nc(C(N)=O)cc(-c2ccc(Cl)cc2Cl)c1C#N,CHEMBL1688411,0
+Cc1nc(CCCc2ccccc2)oc1N1CCC[C@H]1C#N,CHEMBL5424208,0
+Cc1nc(CN)cc(-c2ccc(Cl)cc2)c1C(N)=O,CHEMBL1688516,0
+Cc1nc(CN)cc(-c2ccc(Cl)cc2Cl)c1C(N)=O,CHEMBL1688517,0
+Cc1nc(CN)cc(-c2ccccc2F)c1C(N)=O,CHEMBL1688515,0
+Cc1nc2c(cnn2-c2ccccc2)c(=O)n1-c1ccc(F)cc1,CHEMBL3618030,0
+Cc1nc2c(cnn2-c2ccccc2)c(=O)n1-c1ccc(F)cc1F,CHEMBL3618035,0
+Cc1nc2c(cnn2-c2ccccc2)c(=O)n1-c1ccc([N+](=O)[O-])cn1,CHEMBL3618132,0
+Cc1nc2c(cnn2-c2ccccc2)c(=O)n1-c1cccc(Cl)c1,CHEMBL443753,0
+Cc1nc2c(cnn2-c2ccccc2)c(=O)n1-c1ccccc1,CHEMBL3618029,0
+Cc1nc2c(cnn2-c2ccccc2)c(=O)n1-c1ncccn1,CHEMBL3618037,0
+Cc1nc2c(cnn2-c2ccccc2)c(=O)n1Cc1ccccc1,CHEMBL3618034,0
+Cc1nc2c(s1)CN(C(=O)[C@@H](N)CC(=O)N1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)C2,CHEMBL3797355,0
+Cc1nc2ccccc2c(C(=O)NCC(=O)N2CCC[C@H]2C#N)c1O,CHEMBL2385294,0
+Cc1ncoc1C(=O)NCC(=O)N1CCC[C@H]1C#N,CHEMBL3233569,0
+Cc1ncsc1C(=O)NCC(=O)N1CCC[C@H]1C#N,CHEMBL3233568,0
+Clc1ccccc1Nc1cc(N2CCNCC2)nc2ccnn12,CHEMBL4782865,0
+Cn1c(-c2ccc(C#Cc3ccccc3)cc2)nc2ccccc21,CHEMBL460937,0
+Cn1c(=O)c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21,CHEMBL3329630,0
+Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccc(Cl)cc2)c2cc(C(=O)O)ccc21,CHEMBL2147061,0
+Cn1c(=O)n(Cc2ccc(C#N)cc2)c2c(N3CCC[C@@H](N)C3)ccnc21,CHEMBL3329635,0
+Cn1c(=O)n(Cc2ccc(C(=O)O)c(F)c2)c(=O)c2c1nc(N1CCC[C@@H](N)C1)n2Cc1ccccc1Cl,CHEMBL3402123,0
+Cn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2c1nc(N1CCC[C@@H](N)C1)n2Cc1ccccc1Cl,CHEMBL3402117,0
+Cn1c(=O)n(Cc2ccc(Cl)cc2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21,CHEMBL3329638,0
+Cn1c(=O)n(Cc2ccc3ccccc3c2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21,CHEMBL3329639,0
+Cn1c(=O)n(Cc2cccc(C#N)c2)c2c(N3CCC[C@@H](N)C3)ccnc21,CHEMBL3329634,0
+Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(N1CCC[C@@H](N)C1)n2Cc1ccccc1C#N,CHEMBL3402132,0
+Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(N1CCC[C@@H](N)C1)n2Cc1ccccc1Cl,CHEMBL3402131,0
+Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CC(N)C3)ccnc21,CHEMBL3329640,0
+Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cc(C(=O)O)nc21,CHEMBL3329701,0
+Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cc(C(F)(F)F)nc21,CHEMBL3329698,0
+Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cc(C(N)=O)nc21,CHEMBL3329700,0
+Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cc(CO)nc21,CHEMBL3329699,0
+Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cc(N3CCOCC3)nc21,CHEMBL3329703,0
+Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@H](N)C3)ccnc21,CHEMBL3329694,0
+Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCNCC3)ccnc21,CHEMBL3329689,0
+Cn1c(=O)n(Cc2ccccc2C#N)c2c(NC3CCNCC3)ccnc21,CHEMBL3329690,0
+Cn1c(=S)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21,CHEMBL3329629,0
+Cn1c(CCN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O,CHEMBL1812729,0
+Cn1c(CN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O,CHEMBL1812728,0
+Cn1c(CO)c(-c2ccccc2)c2cc(Cl)ccc2c1=O,CHEMBL1812727,0
+Cn1c(N2CCNC(=O)C2)nc2c1c(=O)[nH]c(=O)n2C,CHEMBL3616914,0
+Cn1cnc(-c2cn([C@H]3C[C@@H](C(=O)N4CCCC4)N(C(=O)CCCc4ccccc4)C3)nn2)c1,CHEMBL2178976,0
+Cn1cnc2c(CN)c(-c3ccccc3)ccc21,CHEMBL403862,0
+Cn1cnc2c(N3C[C@H](c4ccccc4)[C@@H](N)C3)ncnc21,CHEMBL238201,0
+Cn1cncc1C(=O)NCC(=O)N1CCC[C@H]1C#N,CHEMBL3233564,0
+FC(CNC1CCCCC1)=C1CCCC1,CHEMBL177180,0
+FC(CNC1CCCCC1)=C1CCCCC1,CHEMBL275472,0
+FC(CNC1CCN(Cc2ccccc2)CC1)=C1CCCC1,CHEMBL359843,0
+FC(CNC1CCN(Cc2ccccc2)CC1)=C1CCCCC1,CHEMBL366345,0
+FC(CNC1CCNCC1)=C1CCCCC1,CHEMBL176944,0
+FC(CNCCc1ccccc1)=C1CCCC1,CHEMBL176096,0
+FC(CNCCc1ccccc1)=C1CCCCC1,CHEMBL175900,0
+FC(CNCCc1ccccn1)=C1CCCC1,CHEMBL176138,0
+FC(CNCc1ccc(F)cc1)=C1CCCC1,CHEMBL179248,0
+FC(CNCc1ccc(F)cc1)=C1CCCCC1,CHEMBL361154,0
+FC(CNCc1ccc2c(c1)OCO2)=C1CCCCC1,CHEMBL179382,0
+FC(CNCc1cccc(C(F)(F)F)c1)=C1CCCCC1,CHEMBL179423,0
+FC(CNCc1ccccc1)=C1CCCC1,CHEMBL367660,0
+FC(CNCc1ccccc1)=C1CCCCC1,CHEMBL176211,0
+FC(CNc1ccccc1)=C1CCCCC1,CHEMBL175442,0
+Fc1cc(F)c(C[C@@H]2CCCCN2)cc1F,CHEMBL469545,0
+Fc1ccc(N2CCc3ccccc3C2)cc1F,CHEMBL180664,0
+N#CC1CCC/C1=C(/F)CNCCc1ccccc1,CHEMBL177265,0
+N#CC1CCC/C1=C(/F)CNCc1ccc(F)cc1,CHEMBL173824,0
+N#CC1CCC/C1=C(\F)CNC12CC3CC(CC(C3)C1)C2,CHEMBL180514,0
+N#CC1CCC/C1=C(\F)CNCCc1ccccc1,CHEMBL366856,0
+N#CC1CCC/C1=C(\F)CNCc1ccc(F)cc1,CHEMBL175966,0
+N#CC1CCCCN1C(=O)C(N)CCCCN,CHEMBL145813,0
+N#CC1CCCCN1C(=O)CNC(=O)OCc1ccccc1,CHEMBL1079939,0
+N#CC1CCCCN1C(=O)[C@@H](N)CCNCc1ccc(Cl)cc1,CHEMBL319350,0
+N#CC1CCCCN1C(=O)[C@@H](N)CCNCc1ccccc1,CHEMBL329314,0
+N#CC1CCCN1C(=O)CNC(=O)c1c[nH]c2ccccc12,CHEMBL3984057,0
+N#CC1CCCN1C(=O)CNC(=O)c1cc2ccccc2[nH]1,CHEMBL3896942,0
+N#CC1CCCN1C(=O)CNC(=O)c1cccc2ccccc12,CHEMBL3913191,0
+N#CC1CCCN1C(=O)CNC(=O)c1cccc2cnccc12,CHEMBL3934376,0
+N#CC1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12,CHEMBL3920977,0
+N#CC1CCCN1C(=O)CNC(=O)c1cncc2ccccc12,CHEMBL3914236,0
+N#CC1CCSC2CC(NC(=O)OCc3ccccc3)C(=O)N12,CHEMBL1079632,0
+N#CCN(Cc1ccccc1)C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2,CHEMBL203803,0
+N#CCNC(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2,CHEMBL382193,0
+N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1cccc2ccccc12,CHEMBL2022530,0
+N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccccc1,CHEMBL2022529,0
+N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2cccc(Br)c12,CHEMBL3233844,0
+N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12,CHEMBL3233842,0
+N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(-c2ccc(C(F)(F)F)cc2)n1,CHEMBL4740030,0
+N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(-c2ccc(Cl)cc2C(F)(F)F)n1,CHEMBL4762435,0
+N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(CCCc2ccc(Cl)c(Cl)c2)n1,CHEMBL4743736,0
+N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(COc2ccc(Cl)c(Cl)c2)n1,CHEMBL4754490,0
+N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1,CHEMBL4758299,0
+N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(CS(=O)(=O)c2ccc(Cl)c(Cl)c2)n1,CHEMBL4791505,0
+N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(CSc2ccc(C(F)(F)F)cc2)n1,CHEMBL4776967,0
+N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(CSc2ccc(Cl)c(Cl)c2)n1,CHEMBL4746891,0
+N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2cc(Cl)ccc2Cl)n1,CHEMBL4792518,0
+N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(-n3cccn3)cc2)n1,CHEMBL4742308,0
+N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(-n3cncn3)cc2)n1,CHEMBL4761499,0
+N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(Br)cc2)n1,CHEMBL4746868,0
+N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(Cl)c(Cl)c2)n1,CHEMBL4786982,0
+N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(Cl)cc2)n1,CHEMBL4789754,0
+N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(Cl)cc2Cl)n1,CHEMBL4762591,0
+N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(F)c(F)c2)n1,CHEMBL4748332,0
+N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(F)cc2Cl)n1,CHEMBL4785892,0
+N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(OC(F)(F)F)cc2)n1,CHEMBL4744633,0
+N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2cccc(Br)c2)n1,CHEMBL4755802,0
+N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccccc2-c2ccc3ccccc3c2)n1,CHEMBL4750058,0
+N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccccc2I)n1,CHEMBL4758377,0
+N#C[C@@H]1CC(F)(F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1,CHEMBL1243153,0
+N#C[C@@H]1CCCCN1C(=O)C(N)CCN,CHEMBL146877,0
+N#C[C@@H]1CCCCN1C(=O)CNC(=O)c1cccc2ccccc12,CHEMBL2022535,0
+N#C[C@@H]1CCCCN1C(=O)CNC(=O)c1ccccc1,CHEMBL2022534,0
+N#C[C@@H]1CCCCN1C(=O)[C@@H](N)CCCCN,CHEMBL461913,0
+N#C[C@@H]1CCCCN1C(=O)[C@@H](N)CCN,CHEMBL320672,0
+N#C[C@@H]1CCCN1C(=O)C1(NC(=O)c2ccnc3ccccc23)CC1,CHEMBL3233541,0
+N#C[C@@H]1CCCN1C(=O)CCC1CCCCC1,CHEMBL322904,0
+N#C[C@@H]1CCCN1C(=O)CN(C(=O)c1ccnc2ccccc12)C1CC1,CHEMBL3233543,0
+N#C[C@@H]1CCCN1C(=O)CN(Cc1ccc(Cl)cc1)C(=O)c1ccnc2ccccc12,CHEMBL3233544,0
+N#C[C@@H]1CCCN1C(=O)CN1CCc2ccccc2C1,CHEMBL509777,0
+N#C[C@@H]1CCCN1C(=O)CN1C[C@H]2C[C@H](C1)c1c(Br)cc(Br)c(=O)n1C2,CHEMBL4244834,0
+N#C[C@@H]1CCCN1C(=O)CN1C[C@H]2C[C@H](C1)c1c(Cl)cc(Cl)c(=O)n1C2,CHEMBL4242826,0
+N#C[C@@H]1CCCN1C(=O)CN1C[C@H]2C[C@H](C1)c1c(Cl)ccc(=O)n1C2,CHEMBL4249104,0
+N#C[C@@H]1CCCN1C(=O)CN1C[C@H]2C[C@H](C1)c1ccc([N+](=O)[O-])c(=O)n1C2,CHEMBL4239608,0
+N#C[C@@H]1CCCN1C(=O)CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2,CHEMBL4248813,0
+N#C[C@@H]1CCCN1C(=O)CN1Cc2ccccc2C1=O,CHEMBL2385292,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,CHEMBL2022508,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)C12CC3CC(CC(O)(C3)C1)C2,CHEMBL2385291,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)C1=CC=NC2=NC=CC12,CHEMBL3929674,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)C1CCNCC1,CHEMBL3233562,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,CHEMBL2022520,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)N1CCN(Cc2ccc(F)cc2)CC1,CHEMBL2022519,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1,CHEMBL2022518,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)NCc1ccc(F)cc1,CHEMBL2022517,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)CCc1ccccc1,CHEMBL2022505,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,CHEMBL2022516,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)COc1cccc2ccccc12,CHEMBL2385285,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)Cc1ccc(Cl)cc1,CHEMBL2022507,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)Cc1cccc2ccccc12,CHEMBL2385286,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)Cc1cccs1,CHEMBL2022506,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)Cc1ccncc1,CHEMBL3233561,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)Cn1cc(-c2ccc(F)c(F)c2)nn1,CHEMBL2022521,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1,CHEMBL1079579,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1c(Cl)cccc1Cl,CHEMBL2022511,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1c(O)cnc2ccccc12,CHEMBL2385298,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1c2c(nc3ccccc13)CCCC2,CHEMBL2385297,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1c[nH]c2ccccc12,CHEMBL2385282,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cc(O)nc2ccccc12,CHEMBL2385295,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cc2ccccc2[nH]1,CHEMBL2385283,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(-c2cccs2)cc1,CHEMBL2022512,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(N)cc1,CHEMBL3233570,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(NC(=O)C(F)(F)F)cc1,CHEMBL3233571,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(OC(F)(F)F)cc1,CHEMBL2022509,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccc2ccccc2c1,CHEMBL2022514,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc(-c2ccccc2)c1,CHEMBL2022513,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2ccccc12,CHEMBL1243374,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2cccnc12,CHEMBL2385280,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2ccncc12,CHEMBL2385279,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2cnccc12,CHEMBL2385278,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2ncccc12,CHEMBL2385277,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccccc1,CHEMBL2024672,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(-c2ccccc2)c1,CHEMBL3233558,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(Br)c1,CHEMBL3233556,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(Cl)c1,CHEMBL3233555,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(N)c1,CHEMBL3233557,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12,CHEMBL3233573,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2c(Br)cccc12,CHEMBL2385275,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2c(Cl)cccc12,CHEMBL2385274,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cc(-c3ccccc3)ccc12,CHEMBL3233836,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cc(Br)ccc12,CHEMBL2385273,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cc(Cl)ccc12,CHEMBL2385272,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cc(Nc3ccccc3)ccc12,CHEMBL3233837,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(Cl)cc12,CHEMBL2385301,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(F)cc12,CHEMBL2385270,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OC(F)(F)F)cc12,CHEMBL2385302,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cccc(-c3ccccc3)c12,CHEMBL3233838,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cccc(Br)c12,CHEMBL2385300,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cccc(Cl)c12,CHEMBL2385299,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12,CHEMBL2385281,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cnccc12,CHEMBL3233833,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ncnn12,CHEMBL3233575,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccncc1,CHEMBL3233554,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnnc1,CHEMBL3233563,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cnc2ccccc2c1,CHEMBL3937692,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cncc2ccccc12,CHEMBL2385276,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cnn[nH]1,CHEMBL3233565,0
+N#C[C@@H]1CCCN1C(=O)CNC(=O)c1nc[nH]n1,CHEMBL3233566,0
+N#C[C@@H]1CCCN1C(=O)CNS(=O)(=O)c1cccc2ccccc12,CHEMBL2385289,0
+N#C[C@@H]1CCCN1C(=O)CNc1nc2ccccc2[nH]1,CHEMBL96113,0
+N#C[C@@H]1CCCN1C(=O)COc1ccc2ccccc2c1,CHEMBL2385288,0
+N#C[C@@H]1CCCN1C(=O)COc1cccc2ccccc12,CHEMBL2385287,0
+N#C[C@@H]1CCCN1C(=O)Cn1cc(-c2ccc(F)cc2)nn1,CHEMBL3233551,0
+N#C[C@@H]1CCCN1C(=O)Cn1cc(-c2cccc3ccccc23)nn1,CHEMBL3233553,0
+N#C[C@@H]1CCCN1C(=O)Cn1cc(-c2ccccc2)nn1,CHEMBL3233550,0
+N#C[C@@H]1CCCN1C(=O)Cn1cc(CCC(=O)N2Cc3ccccc3C2)nn1,CHEMBL3233552,0
+N#C[C@@H]1CCCN1C(=O)N[C@@H](CN)C1CCCCC1,CHEMBL523066,0
+N#C[C@@H]1CCCN1C(=O)[C@@H](CO)NC(=O)c1ccnc2ccccc12,CHEMBL3233538,0
+N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccoc1,CHEMBL3127979,0
+N#C[C@@H]1CCCN1C(=O)[C@@H](NC1CCCCC1)C1CCCCC1,CHEMBL330623,0
+N#C[C@@H]1CCCN1C(=O)[C@@H]1CC(CC(=O)N2Cc3ccccc3C2)C(=O)N1,CHEMBL1243248,0
+N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccccc2Cc2ccccc2)N1,CHEMBL209875,0
+N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CC=C(c3ccc(Cl)cc3)CC2)C(=O)N1,CHEMBL1243061,0
+N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCCC2)C(=O)N1,CHEMBL1243091,0
+N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCCCC2)C(=O)N1,CHEMBL1243092,0
+N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)C(=O)N1,CHEMBL1243028,0
+N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCN(c3ccncc3)CC2)C(=O)N1,CHEMBL1243060,0
+N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCc3ccccc3C2)C(=O)N1,CHEMBL1242967,0
+N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCc3ccsc3C2)C(=O)N1,CHEMBL1242993,0
+N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)C(=O)N1,CHEMBL1243027,0
+N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCn3cc(C(F)(F)F)nc3C2)C(=O)N1,CHEMBL1242994,0
+N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccc(C(F)(F)F)cc3C2)C(=O)N1,CHEMBL1242966,0
+N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccc(F)cc3C2)C(=O)N1,CHEMBL1242940,0
+N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1,CHEMBL1243402,0
+N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)Nc2ccccc2)C(=O)N1,CHEMBL1243093,0
+N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1,CHEMBL1243403,0
+N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)CCCc1ccccc1,CHEMBL2178958,0
+N#C[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)CCCc1ccccc1,CHEMBL2024671,0
+N#C[C@@H]1CCCN1C(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2,CHEMBL2159748,0
+N#C[C@@H]1CCCN1C(=O)c1ccccc1,CHEMBL1076155,0
+N#C[C@@H]1CCCN1C(=O)c1ccccc1C(=O)NCc1ccccc1,CHEMBL2159745,0
+N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC1(CCCO)CCCCC1,CHEMBL377672,0
+N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC1(CCO)CCCC1,CHEMBL209934,0
+N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC1(Cc2ccccc2)CCCCC1,CHEMBL378421,0
+N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC12CC3(F)CC(F)(CC(F)(C3)C1)C2,CHEMBL208744,0
+N#C[C@@H]1CC[C@H](c2ccccc2)N1C(=O)CNC1(CO)CCCC1,CHEMBL210328,0
+N#C[C@@H]1CO[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12,CHEMBL1079629,0
+N#C[C@@H]1CO[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N12,CHEMBL1079467,0
+N#C[C@@H]1CS[C@H]2CC[C@@H](N)C(=O)N12,CHEMBL551323,0
+N#C[C@@H]1CS[C@H]2CC[C@@H](NC(=O)OCc3ccccc3)CN12,CHEMBL1079642,0
+N#C[C@@H]1CS[C@H]2CC[C@H](N)C(=O)N12,CHEMBL87265,0
+N#C[C@@H]1CS[C@H]2CC[C@H](NC(=O)OCc3ccccc3)CN12,CHEMBL1075688,0
+N#C[C@@H]1CS[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12,CHEMBL1079474,0
+N#C[C@@H]1CS[C@H]2C[C@@H](NCCc3ccccc3)C(=O)N12,CHEMBL552404,0
+N#C[C@@H]1CS[C@H]2C[C@H](N)C(=O)N12,CHEMBL558509,0
+N#C[C@@H]1CS[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N12,CHEMBL1079473,0
+N#C[C@@H]1C[C@@H](F)CN1C(=O)CNC(=O)c1ccnc2ccccc12,CHEMBL3233841,0
+N#C[C@@H]1C[C@@H](N=[N+]=[N-])CN1C(=O)CNC(=O)c1cccc2ccccc12,CHEMBL2022527,0
+N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1ccc(Cl)c(Cl)c1,CHEMBL3330071,0
+N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@H](N)C12CC3CC(CC(O)(C3)C1)C2,CHEMBL3114067,0
+N#C[C@@H]1C[C@H](C(F)(F)F)CN1C(=O)CNC(=O)c1cccc2ccccc12,CHEMBL2022533,0
+N#C[C@@H]1C[C@H](F)CN1C(=O)CNC(=O)c1cccc2ccccc12,CHEMBL2022528,0
+N#C[C@@H]1C[C@H](F)CN1C(=O)CNC(=O)c1ccnc2ccccc12,CHEMBL3233840,0
+N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccc(Cl)cc3C2)C(=O)N1,CHEMBL1243127,0
+N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1,CHEMBL1243126,0
+N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)CNC(=O)c1cccc2ccccc12,CHEMBL2022526,0
+N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)CNC(=O)c1ccccc1,CHEMBL2022525,0
+N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,CHEMBL3797441,0
+N#C[C@@H]1C[C@H](O)CN1C(=O)CNC12CC3CC(CC(C3)C1)C2,CHEMBL378958,0
+N#C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)C1CCCCC1,CHEMBL361551,0
+N#C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12,CHEMBL180000,0
+N#C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1cc2ccccc2[nH]1,CHEMBL497782,0
+N#C[C@H]1CCCN1C(=O)CCNCCNc1ccc([N+](=O)[O-])cn1,CHEMBL94046,0
+N#C[C@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1,CHEMBL1079580,0
+N#C[C@H]1CC[C@H](C#N)N1C(=O)CNC1(CO)CCCC1,CHEMBL438067,0
+N#C[C@H]1CC[C@H](C#N)N1C(=O)CNC12CC3CC(CC(C3)C1)C2,CHEMBL379500,0
+N#C[C@H]1CS[C@@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12,CHEMBL1075664,0
+N#C[C@H]1CS[C@@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N12,CHEMBL1081574,0
+N#C[C@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2,CHEMBL3114071,0
+N#C[C@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@H](N)C12CC3CC(CC(O)(C3)C1)C2,CHEMBL3114072,0
+N#C[C@H]1C[C@H]2C[C@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2,CHEMBL458743,0
+N#C[C@H]1C[C@H]2C[C@H]2N1C(=O)[C@H](N)C12CC3CC(CC(O)(C3)C1)C2,CHEMBL3114068,0
+N#Cc1ccc(-c2cc(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccn2)cc1,CHEMBL3233560,0
+N#Cc1ccc(-c2ccc(Cc3nc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)cs3)cc2)cc1,CHEMBL4753316,0
+N#Cc1ccc(C(=O)O[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1,CHEMBL387666,0
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+N#Cc1ccc(NCC(=O)NCC(=O)N2CCC[C@H]2C#N)nc1,CHEMBL2385290,0
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+N#Cc1ccc(OCc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1,CHEMBL4747575,0
+N#Cc1ccc(S(=O)(=O)Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1,CHEMBL4789965,0
+N#Cc1ccc(S(=O)(=O)N[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1,CHEMBL389906,0
+N#Cc1ccc(SCc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1,CHEMBL4748680,0
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+NCCCC[C@H](N)C(=O)N1CCCC1,CHEMBL501126,0
+NCCCC[C@H](N)C(=O)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1,CHEMBL391721,0
+NCCCC[C@H](N)C(=O)N1CCCCC1,CHEMBL461506,0
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+NCCc1cc(F)c(F)cc1F,CHEMBL470428,0
+NCCc1ccccc1Cl,CHEMBL407939,0
+NC[C@H](N)C(=O)N1CCCCC1,CHEMBL317537,0
+NC[C@]1(c2ccccc2)CC[C@H](OCc2ccccc2)CC1,CHEMBL3112962,0
+NCc1c(Cl)cccc1Oc1ccccc1,CHEMBL203105,0
+NCc1c(N)nc(-c2ccccc2)nc1-c1ccc(F)cc1,CHEMBL286301,0
+NCc1c(N)nc(-c2ccccc2)nc1-c1cccc(C(F)(F)F)c1,CHEMBL289399,0
+NCc1c(N)nc(-c2ccccc2)nc1-c1cccc(Cl)c1,CHEMBL416787,0
+NCc1c(N)nc(-c2ccccc2)nc1-c1cccc(F)c1,CHEMBL35451,0
+NCc1c(N)nc(-c2ccccc2)nc1-c1ccccc1,CHEMBL289562,0
+NCc1c(N)nc(-c2ccccc2)nc1-c1ccccc1C(F)(F)F,CHEMBL288171,0
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+NCc1ccccc1-c1ccccc1,CHEMBL257036,0
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+O=C([C@@H]1C[C@H](n2cc(-c3ccccn3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1,CHEMBL2178969,0
+O=C([C@@H]1C[C@H](n2cc(-c3ccccn3)nn2)CN1C(=O)OCc1ccccc1)N1CCCC1,CHEMBL2178968,0
+O=C([C@@H]1C[C@H](n2cc(C3CC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1,CHEMBL2179406,0
+O=C([C@@H]1C[C@H](n2cc(C3CCCCC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1,CHEMBL2179407,0
+O=C([C@@H]1C[C@H](n2cc(CN3CCNCC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1,CHEMBL2178975,0
+O=C([C@@H]1C[C@H](n2cc(COCc3ccccc3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1,CHEMBL2178970,0
+O=C([C@@H]1C[C@H](n2ccnn2)CN1C(=O)OCc1ccccc1)N1CCCC1,CHEMBL2178979,0
+O=C(c1cccc2c1C(=O)N(Cc1ccccc1)C2)N1CCCC1,CHEMBL2159749,0
+O=C(c1cccs1)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1,CHEMBL269926,0
+O=C1CCCC2=C1C(c1ccc(Cl)cc1)C=C(c1ccccc1)N2,CHEMBL1164256,0
+O=C1CCCC2=C1C(c1ccc(F)cc1)C=C(c1ccccc1)N2,CHEMBL1164873,0
+O=C1CCCC2=C1C(c1ccccc1)C=C(c1ccccc1)N2,CHEMBL1164407,0
+O=C1Cc2ccccc2C(=O)N1c1ccccc1,CHEMBL432044,0
+O=C1NC(=O)[C@@H](CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)N1,CHEMBL4873384,0
+O=C1N[C@H](C(=O)N2CCCC2)C[C@H]1CC(=O)N1Cc2ccccc2C1,CHEMBL1243183,0
+O=C1N[C@H](C(=O)N2CCSC2)C[C@H]1CC(=O)N1Cc2ccccc2C1,CHEMBL1243154,0
+O=C1c2ccccc2C(=O)N1c1ccc(CCc2ccc(O)c(O)c2)cc1,CHEMBL574086,0
+O=C1c2ccccc2C(=O)N1c1ccc(CCc2ccccc2)cc1,CHEMBL585552,0
+O=C1c2ccccc2C(=O)N1c1cccc(CCc2ccc(O)c(O)c2)c1,CHEMBL575664,0
+O=C1c2ccccc2C(=O)N1c1cccc(CCc2ccccc2)c1,CHEMBL575661,0
+O=C1c2ccccc2C(=O)N1c1ccccc1CCc1ccc(O)c(O)c1,CHEMBL577802,0
+O=C1c2ccccc2C(=O)N1c1ccccc1CCc1ccccc1,CHEMBL246144,0
+O=S(=O)(n1c(-c2ccc(C#Cc3ccccc3)cc2)nc2ccccc21)C(F)(F)F,CHEMBL470111,0
+O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,CHEMBL164,0
+O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12,CHEMBL210276,0
+O=c1c([N+](=O)[O-])c(NCCCCO)nc2scnn12,CHEMBL4567960,0
+O=c1c([N+](=O)[O-])c(NCCCO)nc2scnn12,CHEMBL4435578,0
+O=c1c([N+](=O)[O-])c(NCCO)nc2scnn12,CHEMBL4525051,0
+O=c1c([N+](=O)[O-])c(NCCc2ccc(Cl)cc2)nc2scnn12,CHEMBL4571225,0
+O=c1c([N+](=O)[O-])c(NCCc2ccc(O)cc2)nc2scnn12,CHEMBL4463269,0
+O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12,CHEMBL8260,0
+O=c1cc(N2CCNCC2)n(Cc2ccc([N+](=O)[O-])cc2)c2ccnn12,CHEMBL4217326,0
+S=C(C1CCCN1)N1CCCC1,CHEMBL328655,0
+S=C(CNC1CCCCC1)C1CCCC1,CHEMBL178843,0
+S=C(CNC1CCCCC1)N1CCCCC1,CHEMBL175977,0
+S=C(CNCc1ccc2c(c1)OCO2)C1CCCC1,CHEMBL178433,0
+S=C(CNCc1ccc2c(c1)OCO2)N1CCCCC1,CHEMBL176062,0
+S=C(CNCc1ccccc1)C1CCCC1,CHEMBL178844,0
+S=C(CNCc1ccccc1)N1CCCCC1,CHEMBL175629,0
+[C-]#[N+][C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cc(C)ccc12,CHEMBL3900683,0
+[N-]=[N+]=NC(CCOc1ccc(S(N)(=O)=O)cc1)C1COc2ccccc2O1,CHEMBL5191973,0
+[N-]=[N+]=NC1CCN(C(=O)C(N)CCCCN)C1,CHEMBL144226,0
+[N-]=[N+]=NC1CCN(C(=O)[C@@H](N)CCCCN)C1,CHEMBL456298,0
+[N-]=[N+]=NCCCNC(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2,CHEMBL5431503,0
+[N-]=[N+]=N[C@@H]1C[C@@H](C(=O)N2CCCC2)N(C(=O)CCCc2ccccc2)C1,CHEMBL2178955,0
+[N-]=[N+]=N[C@H]1C[C@@H](C(=O)N2CCCC2)N(C(=O)CCCc2ccccc2)C1,CHEMBL2178978,0
+[N-]=[N+]=N[C@H]1C[C@@H](C(=O)N2CCCC2)N(C(=O)OCc2ccccc2)C1,CHEMBL2178977,0
+c1cc2c(cc1CNCCN1CCCC1)OCO2,CHEMBL175764,0
+c1cc2nc(N3CCOCC3)cc(Nc3cc[nH]n3)n2n1,CHEMBL4751103,0
+c1ccc(CNCCN2CCCC2)cc1,CHEMBL175708,0

topu-lbvs-full/dpp4/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "dpp4",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:41.398513",
+  "n_actives_total": 3844,
+  "n_inactives_raw": 38440,
+  "n_inactives_working": 38440,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 3267,
+  "train_inactives": 32670,
+  "train_total": 35937,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8498959417273674,
+  "val_actives": 577,
+  "val_inactives": 5770,
+  "val_total": 6347,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15010405827263268,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 31,
+  "test_inactives": 1240,
+  "test_total": 1271,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL284_final_ecfp4.npz",
+  "topu_npz": "CHEMBL284_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/dpp4/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "dpp4",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:46.298894",
+  "n_actives_total": 3844,
+  "n_inactives_raw": 38440,
+  "n_inactives_working": 38440,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 3267,
+  "train_inactives": 32670,
+  "train_total": 35937,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8498959417273674,
+  "val_actives": 577,
+  "val_inactives": 5770,
+  "val_total": 6347,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15010405827263268,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 31,
+  "test_inactives": 1240,
+  "test_total": 1271,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL284_final_ecfp4.npz",
+  "topu_npz": "CHEMBL284_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/dpp4/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "dpp4",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:48.519740",
+  "n_actives_total": 3844,
+  "n_inactives_raw": 38440,
+  "n_inactives_working": 38440,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 3267,
+  "train_inactives": 32670,
+  "train_total": 35937,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8498959417273674,
+  "val_actives": 577,
+  "val_inactives": 5770,
+  "val_total": 6347,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15010405827263268,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 31,
+  "test_inactives": 1240,
+  "test_total": 1271,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL284_final_ecfp4.npz",
+  "topu_npz": "CHEMBL284_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/drd2/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "drd2",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:41.489706",
+  "n_actives_total": 7682,
+  "n_inactives_raw": 76820,
+  "n_inactives_working": 76820,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 6529,
+  "train_inactives": 65290,
+  "train_total": 71819,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8499088778963811,
+  "val_actives": 1153,
+  "val_inactives": 11530,
+  "val_total": 12683,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15009112210361886,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 113,
+  "test_inactives": 4520,
+  "test_total": 4633,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL217_final_ecfp4.npz",
+  "topu_npz": "CHEMBL217_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/drd2/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "drd2",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:46.353582",
+  "n_actives_total": 7682,
+  "n_inactives_raw": 76820,
+  "n_inactives_working": 76820,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 6529,
+  "train_inactives": 65290,
+  "train_total": 71819,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8499088778963811,
+  "val_actives": 1153,
+  "val_inactives": 11530,
+  "val_total": 12683,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15009112210361886,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 113,
+  "test_inactives": 4520,
+  "test_total": 4633,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL217_final_ecfp4.npz",
+  "topu_npz": "CHEMBL217_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/drd2/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "drd2",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:48.543562",
+  "n_actives_total": 7682,
+  "n_inactives_raw": 76820,
+  "n_inactives_working": 76820,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 6529,
+  "train_inactives": 65290,
+  "train_total": 71819,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8499088778963811,
+  "val_actives": 1153,
+  "val_inactives": 11530,
+  "val_total": 12683,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15009112210361886,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 113,
+  "test_inactives": 4520,
+  "test_total": 4633,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL217_final_ecfp4.npz",
+  "topu_npz": "CHEMBL217_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/drd3/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "drd3",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:41.547938",
+  "n_actives_total": 5219,
+  "n_inactives_raw": 52190,
+  "n_inactives_working": 52190,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 4436,
+  "train_inactives": 44360,
+  "train_total": 48796,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8499712588618509,
+  "val_actives": 783,
+  "val_inactives": 7830,
+  "val_total": 8613,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15002874113814907,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 85,
+  "test_inactives": 3400,
+  "test_total": 3485,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL234_final_ecfp4.npz",
+  "topu_npz": "CHEMBL234_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/drd3/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "drd3",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:46.381973",
+  "n_actives_total": 5219,
+  "n_inactives_raw": 52190,
+  "n_inactives_working": 52190,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 4436,
+  "train_inactives": 44360,
+  "train_total": 48796,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8499712588618509,
+  "val_actives": 783,
+  "val_inactives": 7830,
+  "val_total": 8613,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15002874113814907,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 85,
+  "test_inactives": 3400,
+  "test_total": 3485,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL234_final_ecfp4.npz",
+  "topu_npz": "CHEMBL234_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/drd3/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "drd3",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:48.570438",
+  "n_actives_total": 5219,
+  "n_inactives_raw": 52190,
+  "n_inactives_working": 52190,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 4436,
+  "train_inactives": 44360,
+  "train_total": 48796,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8499712588618509,
+  "val_actives": 783,
+  "val_inactives": 7830,
+  "val_total": 8613,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15002874113814907,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 85,
+  "test_inactives": 3400,
+  "test_total": 3485,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL234_final_ecfp4.npz",
+  "topu_npz": "CHEMBL234_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/dyr/CHEMBL202_topUnbiased.csv

@@ -0,0 +1,780 @@
+smiles,ID,is_active
+C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)C(F)(F)F)cc1,CHEMBL304407,1
+C=CCSc1nc2ccc(N)cc2c(=O)n1Cc1ccccc1,CHEMBL1093491,1
+CC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1,CHEMBL7130,1
+CC1(C)N=C(N)N=C(N)N1c1ccccc1,CHEMBL6742,1
+CCCCCOc1cccc(Cc2cnc(N)nc2N)c1,CHEMBL137305,1
+CCc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2nc(N)nc(N)c12,CHEMBL389887,1
+CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,CHEMBL343140,1
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,CHEMBL22,1
+COc1cc(NCc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC,CHEMBL23288,1
+COc1ccc(CCc2ccc3nc(N)nc(N)c3n2)cc1,CHEMBL4090780,1
+Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CHEMBL225180,1
+Cc1c(C(=O)Nc2c(F)c(F)c(-c3ccccc3)c(F)c2F)c(O)nn1C,CHEMBL4088968,1
+Cc1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12,CHEMBL227065,1
+Cc1ccc(OCCCON2C(N)=NC(N)=NC23CCOCC3)cc1,CHEMBL3965991,1
+N#Cc1ccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc1,CHEMBL526243,1
+Nc1nc(N)c(-c2ccc(NCc3ccc(Cl)cc3)cc2)c(COCc2ccccc2)n1,CHEMBL425048,1
+Nc1nc(N)c2c(/C=C/c3ccccc3)cccc2n1,CHEMBL164845,1
+Nc1nc(N)c2c(Sc3ccccc3Cl)cccc2n1,CHEMBL334307,1
+Nc1nc(N)c2cc(NCc3ccccc3)ccc2n1,CHEMBL115474,1
+C#CCC(Cc1cnc2cc(N)cc(N)c2n1)c1ccc(C(=O)NC(CCCNC(=O)c2ccccc2C(=O)O)C(=O)O)cc1,CHEMBL47919,0
+C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,CHEMBL25889,0
+C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C#N)cc1,CHEMBL62675,0
+C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1,CHEMBL265510,0
+C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(C)=O)cc1,CHEMBL62599,0
+C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(N)=O)cc1,CHEMBL417562,0
+C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(Cl)c(Cl)c1,CHEMBL303975,0
+C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(S(=O)(=O)N(C)C)cc1,CHEMBL302669,0
+C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc([N+](=O)[O-])cc1,CHEMBL62769,0
+C#CCN(Cc1ccc2ncnc(O)c2c1)c1cc(OC)c(OC)c(OC)c1,CHEMBL433059,0
+C#CCN(Cc1ccc2ncnc(O)c2c1)c1ccc(C(C)=O)cc1,CHEMBL64215,0
+C#CCN1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,CHEMBL2012917,0
+C#CCNc1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1,CHEMBL2012914,0
+C/C(=C\c1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CHEMBL2092925,0
+C=CC(=O)Nc1ccc2nc(SC)n(Cc3ccccc3)c(=O)c2c1,CHEMBL1093477,0
+C=CCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC,CHEMBL427305,0
+C=CCSc1nc2ccc(NC(=O)C=C)cc2c(=O)n1Cc1ccccc1,CHEMBL1093321,0
+C=CCc1c(Cl)nc2nc(N)c(C(N)=O)cc2c1C,CHEMBL2165164,0
+C=Cc1cc2cc(C(N)=O)c(N)nc2nc1C(F)(F)F,CHEMBL2165171,0
+CC#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CHEMBL48619,0
+CC(=O)N(CC1CCc2nc(N)nc(N)c2N1C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CHEMBL2153712,0
+CC(=O)N(Cc1ccc2nc(N)nc(N)c2c1)c1ccc(Cl)c(Cl)c1,CHEMBL50060,0
+CC(=O)NS(=O)(=O)c1ccc(N)cc1,CHEMBL455,0
+CC(=O)Nc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1,CHEMBL30837,0
+CC(=O)Nc1nc(O)c2cc(S(=O)(=O)c3ccc4ccccc4c3)ccc2n1,CHEMBL7136,0
+CC(=O)Nc1nc(O)c2ccccc2n1,CHEMBL6804,0
+CC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCC(=O)O)cc12,CHEMBL4526073,0
+CC(C(=O)Nc1ccc2nc(N)nc(N)c2c1Cl)c1ccccc1,CHEMBL268879,0
+CC(C)(C)NC(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1,CHEMBL212761,0
+CC(C)(C)OC(=O)N1CC(c2nc3nc(N)c(C(N)=O)cc3cc2Br)C1,CHEMBL2165169,0
+CC(C)(C)c1cc2c(ccc3nc(N)nc(N)c32)[nH]1,CHEMBL171305,0
+CC(C)(C)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1,CHEMBL6661,0
+CC(C)(C)c1ccc(OCCCON2C(N)=NC(N)=NC23CCSCC3)cc1,CHEMBL3983763,0
+CC(C)(C)c1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1,CHEMBL206638,0
+CC(C)(C)c1nc2nc(N)c(C(N)=O)cc2cc1Br,CHEMBL2165166,0
+CC(C)(OCc1ccccc1)c1nc2nc(N)c(C(N)=O)cc2cc1Br,CHEMBL2165168,0
+CC(C)CCOCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1,CHEMBL205445,0
+CC(C)Cc1ccc(C(C)C(=O)O)cc1,CHEMBL521,0
+CC(C)NC(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1,CHEMBL212354,0
+CC(C)c1c(Sc2c(Cl)cccc2Cl)[nH]c2nc(N)nc(N)c12,CHEMBL478191,0
+CC(C)c1c(Sc2ccc(Cl)c(Cl)c2)[nH]c2nc(N)nc(N)c12,CHEMBL477151,0
+CC(C)c1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12,CHEMBL477150,0
+CC(C)c1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12,CHEMBL476945,0
+CC(C)c1c(Sc2ccccc2)[nH]c2nc(N)nc(N)c12,CHEMBL478403,0
+CC(C)c1cc2cc(C(N)=O)c(N)nc2nc1C(F)(F)F,CHEMBL2164862,0
+CC(C)c1ccc(-c2nc3c(=O)[nH]c(N)nc3n2-c2ccccc2)cc1,CHEMBL5270228,0
+CC(C)c1ccc(/C=C/c2ccc3nc(N)nc(N)c3n2)cc1,CHEMBL4101669,0
+CC(C)c1ccc(CCc2ccc3nc(N)nc(N)c3n2)cc1,CHEMBL4068381,0
+CC(C)c1ccc(Nc2nc(N)nc3c2-c2ccccc2C3)cc1,CHEMBL2047245,0
+CC(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,CHEMBL125329,0
+CC1(C)N=C(N)N=C(N)N1Cc1ccc(F)cc1,CHEMBL1824519,0
+CC1(C)N=C(N)N=C(N)N1OCCCCc1ccccc1,CHEMBL4778245,0
+CC1(C)N=C(N)N=C(N)N1OCCCNc1ccc(Cl)c(Cl)c1,CHEMBL4784738,0
+CC1(C)N=C(N)N=C(N)N1OCCCOc1ccc(Cl)cc1,CHEMBL4780381,0
+CC1(C)N=C(N)N=C(N)N1OCCCOc1ccc(F)cc1Cl,CHEMBL4782529,0
+CC1(C)N=C(N)N=C(N)N1OCCCOc1cccc(Cl)c1Cl,CHEMBL1231612,0
+CC1(C)N=C(N)N=C(N)N1OCCCSc1ccc(Cl)cc1,CHEMBL4789322,0
+CC1(C)N=C(N)N=C(N)N1OCCCSc1cccc(Cl)c1,CHEMBL4795771,0
+CC1(C)N=C(N)N=C(N)N1OCCCSc1ccccc1Cl,CHEMBL4798400,0
+CC1(C)N=C(N)N=C(N)N1OCCCc1ccccc1,CHEMBL4796554,0
+CC1(C)N=C(N)N=C(N)N1OCCSc1ccc(Cl)cc1,CHEMBL4796933,0
+CC1(C)N=C(N)N=C(N)N1c1ccc(/C=C/C(=O)c2ccccc2)cc1,CHEMBL3785320,0
+CC1(C)N=C(N)N=C(N)N1c1ccc(Br)cc1,CHEMBL6741,0
+CC1(C)N=C(N)N=C(N)N1c1ccc(C#Cc2ccccc2)cc1,CHEMBL284157,0
+CC1(C)N=C(N)N=C(N)N1c1ccc(C#N)cc1,CHEMBL33571,0
+CC1(C)N=C(N)N=C(N)N1c1ccc(C(=O)/C=C/c2ccccc2)cc1,CHEMBL3785981,0
+CC1(C)N=C(N)N=C(N)N1c1ccc(C(F)(F)F)cc1,CHEMBL427826,0
+CC1(C)N=C(N)N=C(N)N1c1ccc(C(N)=O)cc1,CHEMBL284553,0
+CC1(C)N=C(N)N=C(N)N1c1ccc(CSc2ccccc2)cc1,CHEMBL31004,0
+CC1(C)N=C(N)N=C(N)N1c1ccc(F)cc1,CHEMBL7005,0
+CC1(C)N=C(N)N=C(N)N1c1ccc(I)cc1,CHEMBL7341,0
+CC1(C)N=C(N)N=C(N)N1c1ccc(N)cc1,CHEMBL33499,0
+CC1(C)N=C(N)N=C(N)N1c1ccc(O)cc1,CHEMBL34158,0
+CC1(C)N=C(N)N=C(N)N1c1ccc(OCC(=O)N2CCOCC2)cc1,CHEMBL30370,0
+CC1(C)N=C(N)N=C(N)N1c1ccc(OCCOc2ccc(N)cc2)cc1,CHEMBL33389,0
+CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2ccc(C(N)=O)cc2)cc1,CHEMBL34627,0
+CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2ccc(CO)cc2)cc1,CHEMBL33010,0
+CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1,CHEMBL7035,0
+CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2ccc(S(N)(=O)=O)cc2)cc1,CHEMBL30681,0
+CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2ccccc2)cc1,CHEMBL7191,0
+CC1(C)N=C(N)N=C(N)N1c1ccc(S(C)(=O)=O)cc1,CHEMBL32652,0
+CC1(C)N=C(N)N=C(N)N1c1ccc(S(N)(=O)=O)cc1,CHEMBL428478,0
+CC1(C)N=C(N)N=C(N)N1c1ccc(SCc2ccc(Cl)cc2)cc1,CHEMBL285019,0
+CC1(C)N=C(N)N=C(N)N1c1ccc(SCc2ccccc2)cc1,CHEMBL283173,0
+CC1(C)N=C(N)N=C(N)N1c1cccc(/C=C/C(=O)c2ccccc2)c1,CHEMBL3787681,0
+CC1(C)NC(N)=NC(=N)N1OCCCCOc1ccccc1,CHEMBL527468,0
+CC1(C)NC(N)=NC(=N)N1OCCCSc1ccccc1,CHEMBL587606,0
+CC1(C)NC(N)=NC(=N)N1OCCc1ccccc1,CHEMBL528489,0
+CC1(C2CC2)N=C(N)N=C(N)N1Cc1ccc(Cl)cc1,CHEMBL1824524,0
+CC1(COc2cccc3nc(N)nc(N)c23)COC1,CHEMBL4075292,0
+CC1=C(C(=O)Nc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)C(c2ccc(C)cc2)NC(=O)N1,CHEMBL4750040,0
+CC1=C(Sc2ccncc2)C2C(=O)NC(N)=NC2N1,CHEMBL138500,0
+CC1=CN(C(C)C)C2=NC(N)NC(=O)C2=C1,CHEMBL136042,0
+CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\c1c[nH]c2ccc(Br)cc12,CHEMBL2163555,0
+CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\c1cn(CC(O)CN2CCCCC2)c2ccccc12,CHEMBL2163556,0
+CC1=Nc2c(N)nc(N)nc2OC1C,CHEMBL3228466,0
+CC1=Nc2c(O)nc(N)nc2OC1,CHEMBL3228460,0
+CC1=Nc2c(O)nc(N)nc2OC1C,CHEMBL3228455,0
+CC1=Nc2c(O)nc(N)nc2OC1c1ccccc1,CHEMBL3228458,0
+CC1CCc2nc(N)nc(N)c2C1,CHEMBL7091,0
+CC1CCc2nc(N)nc(O)c2C1,CHEMBL7105,0
+CC1N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl,CHEMBL4780298,0
+CC1N=C(N)N=C(N)N1OCCCOc1ccc(Cl)cc1,CHEMBL4781162,0
+CC1N=C(N)N=C(N)N1OCCCOc1ccc(F)cc1Cl,CHEMBL4792035,0
+CC1N=C(N)N=C(N)N1OCCCOc1cccc(Cl)c1Cl,CHEMBL4792349,0
+CC1Oc2nc(N)nc(O)c2N=C1c1ccccc1,CHEMBL3228457,0
+CCC(C)Oc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC,CHEMBL172495,0
+CCC(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,CHEMBL125450,0
+CCC(Cc1cnc2cc(N)cc(N)c2n1)c1ccc(C(=O)NC(CCCNC(=O)c2ccccc2C(=O)O)C(=O)O)cc1,CHEMBL295859,0
+CCC1(C)N=C(N)N=C(N)N1Cc1ccc(C)cc1,CHEMBL1824521,0
+CCC1(C)N=C(N)N=C(N)N1Cc1ccc(Cl)cc1,CHEMBL1824523,0
+CCC1(C)N=C(N)N=C(N)N1Cc1ccc(OC)cc1,CHEMBL1824522,0
+CCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,CHEMBL560702,0
+CCCC(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,CHEMBL338329,0
+CCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(O)c1OC,CHEMBL560502,0
+CCCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,CHEMBL562228,0
+CCCCCCCCCCCCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1,CHEMBL32304,0
+CCCCCCCCCCCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1,CHEMBL34794,0
+CCCCCCCCCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1,CHEMBL33014,0
+CCCCCCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC,CHEMBL56282,0
+CCCCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC,CHEMBL369211,0
+CCCCCCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1,CHEMBL33677,0
+CCCCCCc1nc(N)nc(N)c1-c1ccccc1,CHEMBL416552,0
+CCCCOC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1,CHEMBL157571,0
+CCCCOC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2C)cc1,CHEMBL156311,0
+CCCCOC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2Cl)cc1,CHEMBL435847,0
+CCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC,CHEMBL173901,0
+CCCCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1,CHEMBL6962,0
+CCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC,CHEMBL170369,0
+CCCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1,CHEMBL22139,0
+CCCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1,CHEMBL34680,0
+CCCOc1cccc2nc(N)n(Cc3ccc(Cl)c(Cl)c3)c12,CHEMBL520832,0
+CCCc1c(Sc2cc(OC)ccc2OC)[nH]c2nc(N)nc(N)c12,CHEMBL476744,0
+CCCc1c(Sc2ccc(OC)c(OC)c2)[nH]c2nc(N)nc(N)c12,CHEMBL476745,0
+CCCc1c(Sc2ccc(OC)cc2)[nH]c2nc(N)nc(N)c12,CHEMBL477790,0
+CCCc1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12,CHEMBL478213,0
+CCCc1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12,CHEMBL515312,0
+CCCc1c(Sc2ccccc2)[nH]c2nc(N)nc(N)c12,CHEMBL516891,0
+CCN(CC)CCCON1C(N)=NC(N)=NC1(C)C,CHEMBL4797103,0
+CCN(CC)c1ncc2nc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)sc2n1,CHEMBL5418602,0
+CCN1C=C(C)C=C2C(=O)NC(N)N=C21,CHEMBL134383,0
+CCN1C=CC=C2C(=O)NC(N)N=C21,CHEMBL134466,0
+CCOC(=O)/C(C#N)=C/c1ccc(/C=C/c2ccccn2)cc1,CHEMBL175127,0
+CCOC(=O)CCSc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1,CHEMBL1091251,0
+CCOC(=O)COc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC,CHEMBL322001,0
+CCOC(=O)N1CCN(c2ncc3nc(NC(=O)c4ccc(Cl)c(Cl)c4)sc3n2)CC1,CHEMBL5424202,0
+CCOC(=O)c1ccc(CNc2ccc3nc(N)nc(N)c3c2)cc1,CHEMBL157651,0
+CCOC(=O)c1ccc(CNc2ccc3nc(N)nc(N)c3c2C)cc1,CHEMBL154258,0
+CCOC(=O)c1ccc(CNc2ccc3nc(N)nc(N)c3c2Cl)cc1,CHEMBL346734,0
+CCOC(=O)c1ccc(CNc2ccc3nc(N)nc(O)c3c2)cc1,CHEMBL357122,0
+CCOC(=O)c1ccc(CNc2ccc3nc(N)nc(O)c3c2C)cc1,CHEMBL154773,0
+CCOC(=O)c1ccc(CNc2ccc3nc(N)nc(O)c3c2Cl)cc1,CHEMBL156343,0
+CCOC(=O)c1ccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)c2ccccc12,CHEMBL5411814,0
+CCOC(=O)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1,CHEMBL6613,0
+CCOC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1,CHEMBL157456,0
+CCOC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2C)cc1,CHEMBL156249,0
+CCOC(=O)c1ccc(NCc2ccc3nc(N)nc(O)c3c2)cc1,CHEMBL347693,0
+CCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC,CHEMBL170172,0
+CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1,CHEMBL22901,0
+CCSc1nc2ccc(C)cc2c(=O)n1Cc1ccccc1,CHEMBL1090604,0
+CCSc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1,CHEMBL1092690,0
+CCc1[nH]c(N)nc2nc(C)c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c1-2,CHEMBL154935,0
+CCc1[nH]c2nc(N)nc(O)c2c1Sc1c(C)cccc1C,CHEMBL202098,0
+CCc1[nH]c2nc(N)nc(O)c2c1Sc1cc(C(F)(F)F)cc(C(F)(F)F)c1,CHEMBL202490,0
+CCc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(Br)cc1,CHEMBL371666,0
+CCc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(Cl)c(Cl)c1,CHEMBL201941,0
+CCc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(Cl)cc1,CHEMBL370116,0
+CCc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(F)cc1,CHEMBL381723,0
+CCc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(OC)cc1,CHEMBL383829,0
+CCc1[nH]c2nc(N)nc(O)c2c1Sc1ccc([N+](=O)[O-])cc1,CHEMBL201617,0
+CCc1[nH]c2nc(N)nc(O)c2c1Sc1ccc2ccccc2c1,CHEMBL202337,0
+CCc1[nH]c2nc(N)nc(O)c2c1Sc1cccc(Br)c1,CHEMBL202176,0
+CCc1[nH]c2nc(N)nc(O)c2c1Sc1cccc(Cl)c1,CHEMBL201618,0
+CCc1[nH]c2nc(N)nc(O)c2c1Sc1cccc2ccccc12,CHEMBL436761,0
+CCc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC,CHEMBL174433,0
+CCc1c(Sc2c(C)cccc2C)[nH]c2nc(N)nc(N)c12,CHEMBL227064,0
+CCc1c(Sc2c(Cl)cccc2Cl)[nH]c2nc(N)nc(N)c12,CHEMBL227008,0
+CCc1c(Sc2ccc(Cl)cc2)[nH]c2nc(N)nc(N)c12,CHEMBL226955,0
+CCc1c(Sc2cccc(Cl)c2)[nH]c2nc(N)nc(N)c12,CHEMBL387901,0
+CCc1c(Sc2cccc(OC)c2)[nH]c2nc(N)nc(N)c12,CHEMBL227010,0
+CCc1cc(Cc2cnc(N)nc2N)cc(CO)c1CO,CHEMBL53516,0
+CCc1cc2cc(C(N)=O)c(N)nc2nc1C(F)(F)F,CHEMBL2165172,0
+CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,CHEMBL622,0
+CCc1nc(N)nc(N)c1-c1ccc2c(c1)ncn2Cc1ccc(S(C)(=O)=O)cc1,CHEMBL378909,0
+CCc1nc(N)nc(NC)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1,CHEMBL204835,0
+CCn1c(C(C)C)cc2c3c(N)nc(N)nc3ccc21,CHEMBL170654,0
+CCn1c(N)nc2ccccc21,CHEMBL464157,0
+CN(C)c1ncc2nc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)sc2n1,CHEMBL5424267,0
+CN(CC1=NC2C(=NC(N)=NC2N)C=C1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,CHEMBL195221,0
+CN(CCCON1C(N)=NC(N)=NC1(C)C)c1ccc(Cl)c(Cl)c1,CHEMBL4799272,0
+CN(CCCON1C(N)=NC(N)=NC1(C)C)c1ccc(Cl)cc1,CHEMBL4793581,0
+CN(CCO)c1c(Br)c(C(F)(F)F)nc2nc(N)c(C(N)=O)cc12,CHEMBL2164870,0
+CN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C1CNc2nc(N)nc(O)c2C1,CHEMBL156308,0
+CN(Cc1ccc2nc(N)nc(N)c2c1)c1ccc(C(=O)NC(CC(=O)O)C(=O)O)cc1,CHEMBL3228305,0
+CN(Cc1ccc2nc(N)nc(N)c2c1)c1ccc(Cl)c(Cl)c1,CHEMBL3228306,0
+CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N2CCCCC2)cc1,CHEMBL5197107,0
+CN(Cc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1)c1ccccc1,CHEMBL383411,0
+CN1C(=O)C(=Cc2cn(CC(O)Cn3cc(C=C4C(=O)N(C)C(=O)N(C)C4=O)c4ccccc43)c3ccccc23)C(=O)N(C)C1=O,CHEMBL3785302,0
+CN1C=CC=C2C(=O)NC(N)N=C21,CHEMBL135622,0
+CN1CCN(c2nc3ccccc3n3c(-c4ccccc4)nnc23)CC1,CHEMBL1278129,0
+CN1CCN(c2ncc3nc(NC(=O)c4ccc(Cl)c(Cl)c4)sc3n2)CC1,CHEMBL5393901,0
+CN1CCN(c2ncc3nc(NC(=O)c4ccc(Cl)cc4)sc3n2)CC1,CHEMBL5430345,0
+CNc1nc(N)[nH]c(=O)c1[N+](=O)[O-],CHEMBL56190,0
+COC(=O)/C(C#N)=C/c1ccc(/C=C/c2ccccn2)cc1,CHEMBL172782,0
+COC(=O)CCCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC,CHEMBL318078,0
+COC(=O)Nc1nc2cc(-c3nnc(O)c4ccccc34)ccc2[nH]1,CHEMBL1530518,0
+COC(=O)c1ccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)c2ccccc12,CHEMBL5434443,0
+COC(=O)c1ccc2nc(Cn3ccc4c5c(N)nc(N)nc5ccc43)ccc2c1,CHEMBL5421718,0
+COC(=O)c1ccc2nc(N)sc2c1,CHEMBL445168,0
+COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC,CHEMBL32039,0
+COCCc1cc(C(F)(F)F)nc2nc(N)c(C(N)=O)cc12,CHEMBL2164875,0
+COC[C@@H](C)Oc1cccc2nc(N)nc(N)c12,CHEMBL4090641,0
+COCc1c(CNc2cc(OC)ccc2OC)cnc2nc(N)nc(N)c12,CHEMBL150835,0
+COc1cc(-c2nc3c(=O)[nH]c(N)nc3n2-c2ccccc2)cc(OC)c1OC,CHEMBL5291343,0
+COc1cc(-c2sc3nc(N)nc(N)c3c2C)cc(OC)c1OC,CHEMBL326200,0
+COc1cc(/C=C2\C(=O)N(c3cccc(Cl)c3)N=C2C)cc(OC)c1O,CHEMBL2163552,0
+COc1cc(/C=C2\CCCc3c2nc(N)nc3-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,CHEMBL1807581,0
+COc1cc(C(O)C#Cc2cnc(N)nc2N)cc(OC)c1OC,CHEMBL384443,0
+COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(OC)c1O,CHEMBL2163551,0
+COc1cc(CCc2sc3nc(N)nc(N)c3c2C)cc(OC)c1OC,CHEMBL322861,0
+COc1cc(CN2C(N)=NC(N)=NC2(C)C)cc(OC)c1OC,CHEMBL1824520,0
+COc1cc(CN2C(N)=NC(N)=NC23CCCCC3)cc(OC)c1OC,CHEMBL1824533,0
+COc1cc(CN2CCc3nc4nc(N)nc(N)c4cc3C2)cc(OC)c1,CHEMBL357973,0
+COc1cc(CNc2ccc3nc(N)nc(N)c3c2)cc(OC)c1,CHEMBL116815,0
+COc1cc(CNc2ccc3nc(N)nc(N)c3c2)cc(OC)c1OC,CHEMBL113999,0
+COc1cc(CNc2cnc3nc(N)nc(N)c3c2)cc(OC)c1,CHEMBL32266,0
+COc1cc(CNc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC,CHEMBL33208,0
+COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2C2CCCC2)c1OC,CHEMBL561644,0
+COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2ccc(C)cc2)c1OC,CHEMBL550083,0
+COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2ccc(CO)cc2)c1O,CHEMBL559830,0
+COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2ccc(CO)cc2)c1OC,CHEMBL537958,0
+COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2ccccc2)c1OC,CHEMBL565020,0
+COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2ccccc2CN(C)C)c1OC,CHEMBL537959,0
+COc1cc(Cc2cnc(N)nc2N)cc(CCC(=O)N2N=Cc3ccccc3C2C)c1OC,CHEMBL564880,0
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1,CHEMBL287241,0
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1O,CHEMBL1181,0
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC(C)C,CHEMBL355793,0
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCC(C)C,CHEMBL174404,0
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCC(O)CO,CHEMBL173175,0
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCC1CO1,CHEMBL173265,0
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCCC(=O)O,CHEMBL105006,0
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCCCN,CHEMBL369057,0
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCCCN1C(=O)c2ccccc2C1=O,CHEMBL174033,0
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCl,CHEMBL176489,0
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCN,CHEMBL368393,0
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCN1CCCCC1,CHEMBL172131,0
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCO,CHEMBL172805,0
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCl,CHEMBL367218,0
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN,CHEMBL171839,0
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN1CCOCC1,CHEMBL366561,0
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCO,CHEMBL173709,0
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1,CHEMBL173641,0
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCc1ccccc1,CHEMBL279509,0
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Oc1ccc(N)cc1,CHEMBL423434,0
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Oc1ccc(NC(=O)CBr)cc1,CHEMBL171639,0
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1,CHEMBL367061,0
+COc1cc(Cc2sc3nc(N)nc(N)c3c2C)cc(OC)c1OC,CHEMBL322315,0
+COc1cc(NCc2ccc3nc(N)nc(N)c3c2)cc(OC)c1OC,CHEMBL354741,0
+COc1cc(NCc2ccc3ncnc(O)c3c2)cc(OC)c1OC,CHEMBL62697,0
+COc1cc(NCc2coc3nc(N)nc(N)c23)cc(OC)c1OC,CHEMBL16950,0
+COc1cc(OC)c(CNc2ccc3nc(N)nc(N)c3c2)c(OC)c1,CHEMBL114058,0
+COc1cc2nc(-c3cccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1OC,CHEMBL3128019,0
+COc1ccc(-c2c[nH]c3nc(N)nc(OC(C)C)c23)cc1C(F)(F)F,CHEMBL3936777,0
+COc1ccc(/C=C/COc2ccccc2C(=O)O)cc1Cc1cnc(N)nc1N,CHEMBL34641,0
+COc1ccc(/C=C2\CCCc3c2nc(N)nc3-c2ccc(OC)c(OC)c2)cc1OC,CHEMBL1807580,0
+COc1ccc(C#CCOc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N,CHEMBL35080,0
+COc1ccc(C#Cc2ccc(C(=O)O)cc2)cc1Cc1cnc(N)nc1N,CHEMBL34293,0
+COc1ccc(C#Cc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N,CHEMBL35020,0
+COc1ccc(C#Cc2ccccc2C(=O)O)cc1Cc1cnc(N)nc1N,CHEMBL34378,0
+COc1ccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)cc1,CHEMBL4754677,0
+COc1ccc(CCCCCCC(=O)O)cc1Cc1cnc(N)nc1N,CHEMBL288350,0
+COc1ccc(CCCOc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N,CHEMBL284839,0
+COc1ccc(CCCOc2ccccc2C(=O)O)cc1Cc1cnc(N)nc1N,CHEMBL289908,0
+COc1ccc(CCCc2nc(N)nc(N)c2-c2cccc(Cl)c2)cc1,CHEMBL278813,0
+COc1ccc(CCc2ccc(C(=O)O)cc2)cc1Cc1cnc(N)nc1N,CHEMBL38158,0
+COc1ccc(CN2C(N)=NC(N)=NC23CCCC3)cc1,CHEMBL1824526,0
+COc1ccc(CN2C(N)=NC(N)=NC23CCCCC3)cc1,CHEMBL1824530,0
+COc1ccc(CN2CCc3nc4nc(N)nc(N)c4cc3C2)cc1,CHEMBL146925,0
+COc1ccc(CNC(=O)c2ccc(CNCc3cnc4nc(N)nc(N)c4n3)cc2)cc1,CHEMBL5208403,0
+COc1ccc(CNc2ccc3nc(N)nc(N)c3c2)c(OC)c1,CHEMBL116200,0
+COc1ccc(CNc2ccc3nc(N)nc(N)c3c2)c(OC)c1OC,CHEMBL116637,0
+COc1ccc(Cn2c(C)cc3nc(N)[nH]c(=O)c32)cc1,CHEMBL253581,0
+COc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1,CHEMBL266573,0
+COc1ccc(Nc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc1OC,CHEMBL464503,0
+COc1ccc(OC)c(CCc2sc3nc(N)nc(N)c3c2C)c1,CHEMBL322585,0
+COc1ccc(OC)c(CNc2ccc3nc(N)nc(N)c3c2)c1,CHEMBL116816,0
+COc1ccc(OC)c(NCc2coc3nc(N)nc(N)c23)c1,CHEMBL17044,0
+COc1ccc(OC)c(Sc2[nH]c3nc(N)nc(N)c3c2C(C)C)c1,CHEMBL516128,0
+COc1ccc(OC)c(Sc2c(C)[nH]c3nc(N)[nH]c(=O)c23)c1,CHEMBL492837,0
+COc1ccc(OC)c(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)c1,CHEMBL4069070,0
+COc1ccc(OCCCON2C(N)=NC(N)=NC23CCSCC3)cc1,CHEMBL3915711,0
+COc1ccc(OCc2ccc(C(=O)O)cc2)cc1Cc1cnc(N)nc1N,CHEMBL290806,0
+COc1ccc(OCc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N,CHEMBL288647,0
+COc1ccc(Oc2ccc(CN(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)cc1,CHEMBL5184646,0
+COc1ccc(Oc2ccc(CN(Cc3ccccc3)Cc3cnc4nc(N)nc(N)c4n3)cc2)cc1,CHEMBL5193762,0
+COc1ccc(Oc2ccc(CNCc3cnc4nc(N)nc(N)c4n3)cc2)cc1,CHEMBL5205037,0
+COc1ccc(Sc2[nH]c3nc(N)nc(N)c3c2C(C)C)cc1,CHEMBL478404,0
+COc1ccc(Sc2[nH]c3nc(N)nc(N)c3c2C(C)C)cc1OC,CHEMBL477566,0
+COc1ccc(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)cc1,CHEMBL4096329,0
+COc1ccc(Sc2oc3nc(N)nc(N)c3c2C)cc1,CHEMBL597885,0
+COc1ccc(Sc2oc3nc(N)nc(N)c3c2C)cc1OC,CHEMBL598293,0
+COc1ccc2cc([C@@H](C)C(=O)O)ccc2c1,CHEMBL1618254,0
+COc1ccc2cc([C@H](C)C(=O)O)ccc2c1,CHEMBL154,0
+COc1cccc(-c2ccc(C(=O)O)cc2)c1,CHEMBL4588996,0
+COc1cccc(-c2ccc(C(=O)O)o2)c1,CHEMBL5436355,0
+COc1cccc(Sc2oc3nc(N)nc(N)c3c2C)c1,CHEMBL598292,0
+COc1cccc2nc(N)nc(N)c12,CHEMBL343543,0
+COc1ccccc1-c1ccc(C(=O)O)cc1,CHEMBL432785,0
+COc1ccccc1Sc1oc2nc(N)nc(N)c2c1C,CHEMBL598090,0
+COc1nc(N)nc(Nc2ccccc2)c1/N=C/c1ccc(C(F)(F)F)cc1,CHEMBL5288242,0
+COc1nc(N)nc(Nc2ccccc2)c1/N=C/c1ccc(C)cc1,CHEMBL5282483,0
+COc1nc(N)nc(Nc2ccccc2)c1/N=C/c1ccccc1,CHEMBL5285331,0
+COc1nc(N)nc(Nc2ccccc2)c1/N=C/c1ccccc1O,CHEMBL5283807,0
+COc1nc(N)nc(Nc2ccccc2)c1/N=C/c1ccncc1,CHEMBL5273429,0
+COc1nc(O)c2cc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1,CHEMBL350033,0
+COc1nc2nc(N)nc(N)c2nc1C,CHEMBL2165173,0
+CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3C3CC4CCC3C4)cc2)cc1,CHEMBL203019,0
+CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3C3CCCC3)cc2)cc1,CHEMBL204897,0
+CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3C3CCCCC3)cc2)cc1,CHEMBL205294,0
+CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CN3CCc4ccccc4C3)cc2)cc1,CHEMBL379887,0
+CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3[C@@H]3CC4C=CC3C4)cc2)cc1,CHEMBL383073,0
+CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3[C@@H]3CCCO3)cc2)cc1,CHEMBL203158,0
+CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3[C@H]3CC4C=CC3C4)cc2)cc1,CHEMBL383766,0
+CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3[C@H]3CCCO3)cc2)cc1,CHEMBL204852,0
+CS(=O)(=O)c1ccc2nc(N)sc2c1,CHEMBL432942,0
+CSc1nc2ccc(C)cc2c(=O)n1Cc1ccccc1,CHEMBL1090602,0
+CSc1nc2ccc(N)cc2c(=O)n1Cc1ccccc1,CHEMBL1092094,0
+CSc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1,CHEMBL1090603,0
+Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)c(Cl)c1,CHEMBL400485,0
+Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc([N+](=O)[O-])cc1,CHEMBL400364,0
+Cc1[nH]c2nc(N)nc(O)c2c1Sc1cc(C(F)(F)F)cc(C(F)(F)F)c1,CHEMBL195874,0
+Cc1[nH]c2nc(N)nc(O)c2c1Sc1cc(F)cc(F)c1,CHEMBL196706,0
+Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(Br)c(Cl)c1,CHEMBL372371,0
+Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(Br)cc1,CHEMBL195782,0
+Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(C#N)cc1,CHEMBL195867,0
+Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(C(F)(F)F)cc1,CHEMBL364453,0
+Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(F)c(Cl)c1,CHEMBL370106,0
+Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(F)c(F)c1,CHEMBL371913,0
+Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(F)cc1,CHEMBL370639,0
+Cc1[nH]c2nc(N)nc(O)c2c1Sc1cccc(Cl)c1,CHEMBL370992,0
+Cc1c(CN(C=O)c2cc(Cl)c(Cl)c(Cl)c2)cnc2nc(N)nc(N)c12,CHEMBL334271,0
+Cc1c(CN(N=O)c2ccc(Cl)c(Cl)c2)ccc2nc(N)nc(N)c12,CHEMBL49857,0
+Cc1c(CNc2ccc(C(=O)NC(CC(=O)O)CC(=O)O)cc2)ccc2nc(N)nc(N)c12,CHEMBL3228303,0
+Cc1c(CNc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)ccc2nc(N)nc(N)c12,CHEMBL36323,0
+Cc1c(CNc2ccc(C(=O)NC(CCCNC(=O)c3ccccc3C(=O)O)C(=O)O)cc2)ccc2nc(N)nc(N)c12,CHEMBL149218,0
+Cc1c(CNc2ccc(C(=O)O)cc2)ccc2nc(N)nc(N)c12,CHEMBL154731,0
+Cc1c(CNc2ccc(Cl)c(C(=O)NC(CCC(=O)O)C(=O)O)c2)ccc2nc(N)nc(N)c12,CHEMBL3228304,0
+Cc1c(CNc2ccc(Cl)c(Cl)c2)ccc2nc(N)nc(N)c12,CHEMBL534973,0
+Cc1c(CNc2cccc(Br)c2)ccc2nc(N)nc(N)c12,CHEMBL174194,0
+Cc1c(Cc2ccccc2)c(Cl)nc2nc(N)c(C(N)=O)cc12,CHEMBL2165163,0
+Cc1c(Cc2ccncc2)c(Cl)nc2nc(N)c(C(N)=O)cc12,CHEMBL2165165,0
+Cc1c(NC(=O)CCc2ccc(Cl)cc2)ccc2nc(N)nc(N)c12,CHEMBL265673,0
+Cc1c(NC(=O)COc2ccc3ccccc3c2)ccc2nc(N)nc(N)c12,CHEMBL7490,0
+Cc1c(NC(=O)CSc2ccc3ccccc3c2)ccc2nc(N)nc(N)c12,CHEMBL269357,0
+Cc1c(NC(=O)Cc2ccc(Br)cc2)ccc2nc(N)nc(N)c12,CHEMBL7315,0
+Cc1c(NC(=O)Cc2ccc(Cl)c(Cl)c2)ccc2nc(N)nc(N)c12,CHEMBL6812,0
+Cc1c(NC(=O)Cc2ccc(Cl)cc2)ccc2nc(N)nc(N)c12,CHEMBL6949,0
+Cc1c(NC(=O)Cc2ccc3ccccc3c2)ccc2nc(N)nc(N)c12,CHEMBL7049,0
+Cc1c(NC(=O)Cc2cccc(Br)c2)ccc2nc(N)nc(N)c12,CHEMBL269235,0
+Cc1c(NC(=O)Cc2cccc(C(F)(F)F)c2)ccc2nc(N)nc(N)c12,CHEMBL267219,0
+Cc1c(NCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)ccc2nc(N)nc(O)c12,CHEMBL3244863,0
+Cc1c(NCc2ccc(C(=O)O)cc2)ccc2nc(N)nc(O)c12,CHEMBL155679,0
+Cc1c(Sc2c(Cl)cccc2Cl)oc2nc(N)nc(N)c12,CHEMBL596680,0
+Cc1c(Sc2c(F)c(F)c(C(F)(F)F)c(F)c2F)oc2nc(N)nc(N)c12,CHEMBL604722,0
+Cc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]c2nc(N)[nH]c(=O)c12,CHEMBL224974,0
+Cc1c(Sc2ccc3ccccc3c2)oc2nc(N)nc(N)c12,CHEMBL596673,0
+Cc1c2cnc3nc(N)nc(O)c3c2c(C)n1C,CHEMBL122959,0
+Cc1cc(C(F)(F)F)nc2nc(N)c(C(N)=O)cc12,CHEMBL2164874,0
+Cc1cc(C)cc(CNC(=O)CCc2nc(N)nc(N)c2-c2ccc(NCc3ccc(S(C)(=O)=O)cc3)cc2)c1,CHEMBL377514,0
+Cc1cc(C)cc(OCCCON2C(N)=NC(N)=NC23CCOCC3)c1,CHEMBL3933606,0
+Cc1cc(N)c2ccccc2n1,CHEMBL595536,0
+Cc1cc2c3c(N)nc(N)nc3ccc2n1Cc1cccc2scnc12,CHEMBL5424137,0
+Cc1cc2c3c(N)nc(N)nc3ccc2n1Cc1nc2ccccc2s1,CHEMBL5399885,0
+Cc1cc2cc(C(N)=O)c(N)nc2nc1C(F)(F)F,CHEMBL2165170,0
+Cc1cc2nc(-c3cccn3C)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C,CHEMBL3127911,0
+Cc1cc2nc(-c3cccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C,CHEMBL3128015,0
+Cc1cc2nc(C3CCOC3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C,CHEMBL3127918,0
+Cc1cc2nc(N)[nH]c(=O)c2n1Cc1cc(Br)cc(Br)c1,CHEMBL253796,0
+Cc1cc2nc(N)[nH]c(=O)c2n1Cc1cc(Cl)cc(Cl)c1,CHEMBL401074,0
+Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(Br)cc1,CHEMBL252338,0
+Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(Cl)c(Cl)c1,CHEMBL429308,0
+Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(Cl)cc1,CHEMBL252134,0
+Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(F)cc1,CHEMBL446714,0
+Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(OC(F)(F)F)cc1,CHEMBL253795,0
+Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc([N+](=O)[O-])cc1,CHEMBL401073,0
+Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccccc1,CHEMBL400304,0
+Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccncc1,CHEMBL252133,0
+Cc1ccc(-c2ccc(C(=O)O)cc2)o1,CHEMBL5438167,0
+Cc1ccc(-c2nc3c(=O)[nH]c(N)nc3n2-c2ccccc2)cc1,CHEMBL5289931,0
+Cc1ccc(-c2nnc3c(N(C)C)nc4ccccc4n23)cc1,CHEMBL1277417,0
+Cc1ccc(C(=O)Nc2cccc(S)c2)c(O)c1,CHEMBL4471522,0
+Cc1ccc(CN2C(N)=NC(N)=NC23CCCC3)cc1,CHEMBL1824525,0
+Cc1ccc(CN2C(N)=NC(N)=NC23CCCCC3)cc1,CHEMBL1824529,0
+Cc1ccc(CN2C(N)=NC(N)=NC23CCCCCC3)cc1,CHEMBL1824535,0
+Cc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1,CHEMBL7004,0
+Cc1ccc(S(=O)(=O)N(C)c2nc3ccccc3n3c(-c4ccccc4)nnc23)cc1,CHEMBL1277507,0
+Cc1ccc(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)cc1,CHEMBL1093100,0
+Cc1ccc2nc(N)nc(N)c2c1,CHEMBL268456,0
+Cc1ccc2nc(S)n(Cc3ccccc3)c(=O)c2c1,CHEMBL1090572,0
+Cc1ccc2nc(SCCC(O)O)n(Cc3ccccc3)c(=O)c2c1,CHEMBL1093199,0
+Cc1ccc2nc(SCc3ccccc3)n(Cc3ccccc3)c(=O)c2c1,CHEMBL1090933,0
+Cc1cccc(-c2ccc3nc(N)[nH]c3c2)c1,CHEMBL483978,0
+Cc1cccc(C(C)C)c1Sc1oc2nc(N)nc(N)c2c1C,CHEMBL611984,0
+Cc1cccc(C)c1Sc1[nH]c2nc(N)nc(N)c2c1C(C)C,CHEMBL478192,0
+Cc1cccc(C)c1Sc1oc2nc(N)nc(N)c2c1C,CHEMBL609896,0
+Cc1cccc(Nc2ccccc2C(=O)O)c1C,CHEMBL686,0
+Cc1cccc(Oc2ccc(-c3nc(N)nc(N)n3)cc2)c1C,CHEMBL3752202,0
+Cc1cccc(SCc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2)c1,CHEMBL283916,0
+Cc1cccc2nc(N)nc(N)c12,CHEMBL7077,0
+Cc1cccc2nc(N)nc(O)c12,CHEMBL7416,0
+Cc1ccccc1N1CCN(c2cnc(N)nc2N)CC1,CHEMBL4569184,0
+Cc1ccccc1SCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1,CHEMBL30475,0
+Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O,CHEMBL1230421,0
+Cc1nc(N)c2nc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1,CHEMBL419087,0
+Cc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1,CHEMBL307137,0
+Cc1nc(N)nc(N)c1-c1cccc2ccccc12,CHEMBL422095,0
+Cc1nc(N)nc(N)c1-c1ccccc1,CHEMBL21408,0
+Cc1nc(N)nc(N)c1C(=O)N1CCN(c2cc(Cl)ccc2-c2ccccn2)CC1,CHEMBL3949585,0
+Cc1nc(N)nc(N)c1C(=O)N1CCN(c2cccc(-c3cccc(C#N)c3)c2)CC1,CHEMBL3940818,0
+Cc1nc(N)nc(N)c1C(=O)N1CCN(c2cccc(-c3ccccc3)c2)CC1,CHEMBL3958219,0
+Cc1nc(N)nc2c1c(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)cn2Cc1ccccc1,CHEMBL124256,0
+Cc1nc2ccc3ccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)cc3c2c(=O)[nH]1,CHEMBL169896,0
+Cc1nc2sc3cccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)c3c2c(=O)[nH]1,CHEMBL1818548,0
+Cc1nc2sc3cccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)c3c2c(=O)[nH]1,CHEMBL1818549,0
+Cc1oc(-c2ccccc2)cc1C(=O)O,CHEMBL5208985,0
+Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cc2c3c(cccc3c1)C(=O)OC2=O,CHEMBL2323402,0
+Cn1c(-c2cccc(Cl)c2)cc2c(Cl)nc(N)nc21,CHEMBL3896873,0
+Cn1c(-c2cccc(Cl)c2)cc2c(N)nc(N)nc21,CHEMBL3906933,0
+Cn1cc(C[C@H](N)C(=O)O)c2ccccc21,CHEMBL504816,0
+FC(F)(F)c1ccc(-c2nnc3c(C(F)(F)F)nc4ccccc4n23)cc1,CHEMBL1277326,0
+Fc1ccccc1-c1nnc2c(C(F)(F)F)nc3ccccc3n12,CHEMBL1278036,0
+N#Cc1cc(F)cc(OCc2cccc3nc(N)nc(N)c23)c1,CHEMBL4077061,0
+N#Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1,CHEMBL120783,0
+N#Cc1ccc2nc(N)nc(N)c2c1,CHEMBL7246,0
+N=C(N)NC(=N)NCCc1ccccc1,CHEMBL170988,0
+NC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1,CHEMBL2178599,0
+NC(=O)CCC(NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)O,CHEMBL3228297,0
+NC(=O)c1cc2c(-c3ccccc3)cc(C(F)(F)F)nc2nc1N,CHEMBL2165161,0
+NC(=O)c1cc2c(CCO)cc(C(F)(F)F)nc2nc1N,CHEMBL2164876,0
+NC(=O)c1cc2c(N3CC(O)C3)c(Br)c(C(F)(F)F)nc2nc1N,CHEMBL2164868,0
+NC(=O)c1cc2c(N3CCC(O)CC3)c(Br)c(C(F)(F)F)nc2nc1N,CHEMBL2164869,0
+NC(=O)c1cc2c(N3CC[C@@H](O)C3)c(Br)c(C(F)(F)F)nc2nc1N,CHEMBL2163362,0
+NC(=O)c1cc2c3c(c(Cl)nc2nc1N)CC3,CHEMBL2165162,0
+NC(=O)c1cc2cc(Br)c(C(F)(F)F)nc2nc1N,CHEMBL2163365,0
+NC(=O)c1cc2cc(C3CC3)c(C(F)(F)F)nc2nc1N,CHEMBL2164863,0
+NC(=O)c1cc2cc(C3CCCC3)c(C(F)(F)F)nc2nc1N,CHEMBL2164864,0
+NC(=O)c1cc2cc(CO)c(C(F)(F)F)nc2nc1N,CHEMBL2164867,0
+NC(=O)c1cc2cc(Cc3ccccc3)c(C(F)(F)F)nc2nc1N,CHEMBL2164865,0
+NC(=O)c1cc2ccc(C(F)(F)F)nc2nc1N,CHEMBL2164873,0
+NC1=NC(c2ccccc2)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1,CHEMBL4800362,0
+NC1=NC2(CCCC2)N(Cc2ccc(Cl)c(Cl)c2)C(N)=N1,CHEMBL1824528,0
+NC1=NC2(CCCC2)N(Cc2ccc(Cl)cc2)C(N)=N1,CHEMBL1824527,0
+NC1=NC2(CCCCC2)N(Cc2ccc(Cl)c(Cl)c2)C(N)=N1,CHEMBL535030,0
+NC1=NC2(CCCCC2)N(Cc2ccc(Cl)cc2)C(N)=N1,CHEMBL1824532,0
+NC1=NC2(CCCCC2)N(Cc2ccc(F)cc2)C(N)=N1,CHEMBL1824531,0
+NC1=NC2(CCCCC2)N(c2cccc(C(F)(F)F)c2)C(N)=N1,CHEMBL4105317,0
+NC1=NC2(CCOCC2)N(OCCCOc2cccc(Br)c2)C(N)=N1,CHEMBL3933620,0
+NC1=NC2(CCOCC2)N(OCCCOc2cccc(Cl)c2)C(N)=N1,CHEMBL3942590,0
+NC1=NC2(CCOCC2)N(OCCCOc2cccc(Cl)c2Cl)C(N)=N1,CHEMBL3920457,0
+NC1=NC2(CCOCC2)N(OCCCOc2ccccc2Br)C(N)=N1,CHEMBL3961073,0
+NC1=NC2(CCOCC2)N(OCCCOc2ccccc2Cl)C(N)=N1,CHEMBL3972184,0
+NC1=NC2(CCSCC2)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1,CHEMBL3920311,0
+NC1=NC2(CCSCC2)N(OCCCOc2ccc(Cl)c(Cl)c2)C(N)=N1,CHEMBL3892325,0
+NC1=NC2(CCSCC2)N(OCCCOc2cccc(Br)c2)C(N)=N1,CHEMBL3981378,0
+NC1=NC2(CCSCC2)N(OCCCOc2cccc(Cl)c2Cl)C(N)=N1,CHEMBL3923080,0
+NC1=NC2(CCSCC2)N(OCCCOc2ccccc2Br)C(N)=N1,CHEMBL3902387,0
+NC1=NC2(CCSCC2)N(OCCCOc2ccccc2Cl)C(N)=N1,CHEMBL3906717,0
+NCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3c2)cc1)C(=O)O,CHEMBL287532,0
+NCc1cc(C(F)(F)F)nc2nc(N)c(C(N)=O)cc12,CHEMBL2165160,0
+NCc1ccc2nc(N)nc(N)c2c1,CHEMBL6950,0
+N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,CHEMBL54976,0
+N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,CHEMBL292303,0
+Nc1cc(C(F)(F)F)cc2nc(-c3ccccc3)c(Nc3ccc(C(=O)N4CCC(C(=O)O)CC4)cc3)nc12,CHEMBL4776197,0
+Nc1cc(N)c2cc(CCc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)ccc2c1,CHEMBL297558,0
+Nc1cc(N)c2nc(-c3ccccc3)c(Nc3ccc(Cl)c(Cl)c3)nc2c1,CHEMBL465890,0
+Nc1cc(N)c2nc(-c3ccccc3)c(Nc3ccc(F)cc3)nc2c1,CHEMBL465891,0
+Nc1cc(N)c2nc(CCc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2c1,CHEMBL47689,0
+Nc1cc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2c1,CHEMBL296545,0
+Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CHEMBL3278332,0
+Nc1ccc2cc(C(=O)O)ccc2c1,CHEMBL2042169,0
+Nc1ccc2nc(N)nc(N)c2c1,CHEMBL6885,0
+Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1,CHEMBL1091254,0
+Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,CHEMBL1622,0
+Nc1nc(N)c(-c2ccc(Br)cc2)c(CCCCCO)n1,CHEMBL226250,0
+Nc1nc(N)c(-c2ccc(Br)cc2)c(CC[C@@H](O)[C@@H](O)CO)n1,CHEMBL226198,0
+Nc1nc(N)c(-c2ccc(Br)cc2)c(CC[C@H](O)[C@@H](O)CO)n1,CHEMBL388840,0
+Nc1nc(N)c(-c2ccc(Br)cc2)c([C@H](O)[C@H](O)CO)n1,CHEMBL388407,0
+Nc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c(CCCCCO)n1,CHEMBL226251,0
+Nc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c(CC[C@@H](O)[C@@H](O)CO)n1,CHEMBL226199,0
+Nc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c([C@H](O)[C@H](O)CO)n1,CHEMBL226252,0
+Nc1nc(N)c(-c2ccc(Cl)cc2)c(CCCCCO)n1,CHEMBL389063,0
+Nc1nc(N)c(-c2ccc(Cl)cc2)c(CC[C@H](O)[C@@H](O)CO)n1,CHEMBL226200,0
+Nc1nc(N)c(-c2ccc(Cl)cc2)c([C@H](O)[C@H](O)CO)n1,CHEMBL226312,0
+Nc1nc(N)c(-c2ccc(NC(=O)C3CCCC3)cc2)c(COCc2ccccc2)n1,CHEMBL379191,0
+Nc1nc(N)c(-c2ccc(NC(=O)Cc3ccccc3)cc2)c(COCc2ccccc2)n1,CHEMBL213704,0
+Nc1nc(N)c(-c2ccc(NC(=O)Cc3ccsc3Br)cc2)c(COCc2ccccc2)n1,CHEMBL412362,0
+Nc1nc(N)c(-c2ccc(NC(=O)NCCc3ccccc3)cc2)c(COCc2ccccc2)n1,CHEMBL211454,0
+Nc1nc(N)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)c(COCc2ccccc2)n1,CHEMBL211211,0
+Nc1nc(N)c(-c2ccc(NCc3ccc(Cl)cc3)cc2)c(CCc2ccccc2)n1,CHEMBL205833,0
+Nc1nc(N)c(-c2cccc(Cl)c2)c(CCc2ccccc2OCCCc2ccccc2)n1,CHEMBL4456065,0
+Nc1nc(N)c(-c2ccccc2)c(CCCCCO)n1,CHEMBL226249,0
+Nc1nc(N)c(-c2ccccc2)c(CCCc2ccccc2)n1,CHEMBL22693,0
+Nc1nc(N)c(-c2ccccc2)c(CC[C@@H](O)[C@@H](O)CO)n1,CHEMBL226147,0
+Nc1nc(N)c(-c2ccccc2)c(CC[C@H](O)[C@@H](O)CO)n1,CHEMBL387509,0
+Nc1nc(N)c(-c2ccccc2)c([C@H](O)[C@H](O)CO)n1,CHEMBL1162949,0
+Nc1nc(N)c(CCCNc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(O)n1,CHEMBL13659,0
+Nc1nc(N)c2c(/C=C\c3ccc4ccccc4c3)cccc2n1,CHEMBL267928,0
+Nc1nc(N)c2c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)coc2n1,CHEMBL193275,0
+Nc1nc(N)c2c(CCc3ccc4ccccc4c3)cccc2n1,CHEMBL7134,0
+Nc1nc(N)c2c(CNc3cc(Cl)c(Cl)c(Cl)c3)coc2n1,CHEMBL17235,0
+Nc1nc(N)c2c(CNc3ccc(Cl)c(Cl)c3)coc2n1,CHEMBL274278,0
+Nc1nc(N)c2c(COC3CCOCC3)cccc2n1,CHEMBL4072481,0
+Nc1nc(N)c2c(COc3cccc(F)c3)cccc2n1,CHEMBL4062544,0
+Nc1nc(N)c2c(COc3ccccc3Cl)cccc2n1,CHEMBL399673,0
+Nc1nc(N)c2c(CSc3ccc(Cl)cc3)cccc2n1,CHEMBL266875,0
+Nc1nc(N)c2c(CSc3ccc4ccccc4c3)cccc2n1,CHEMBL6975,0
+Nc1nc(N)c2c(Cl)c(Br)ccc2n1,CHEMBL266638,0
+Nc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)NC(CC(=O)O)C(=O)O)cc3)ccc2n1,CHEMBL156358,0
+Nc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)ccc2n1,CHEMBL146917,0
+Nc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)O)cc3)ccc2n1,CHEMBL155141,0
+Nc1nc(N)c2c(Cl)c(CNc3ccc(Cl)c(Cl)c3)ccc2n1,CHEMBL172345,0
+Nc1nc(N)c2c(Cl)c(Cl)ccc2n1,CHEMBL6772,0
+Nc1nc(N)c2c(Cl)c(N)ccc2n1,CHEMBL6708,0
+Nc1nc(N)c2c(Cl)c(NC(=O)CCc3ccc(Cl)cc3)ccc2n1,CHEMBL6906,0
+Nc1nc(N)c2c(Cl)c(NC(=O)COc3ccc(Cl)c(Cl)c3)ccc2n1,CHEMBL7106,0
+Nc1nc(N)c2c(Cl)c(NC(=O)Cc3ccc(Br)cc3)ccc2n1,CHEMBL6841,0
+Nc1nc(N)c2c(Cl)c(NC(=O)Cc3ccc(Cl)c(Cl)c3)ccc2n1,CHEMBL266761,0
+Nc1nc(N)c2c(Cl)c(NC(=O)Cc3ccc(Cl)cc3)ccc2n1,CHEMBL6928,0
+Nc1nc(N)c2c(Cl)c(NC(=O)Cc3ccc4ccccc4c3)ccc2n1,CHEMBL7176,0
+Nc1nc(N)c2c(Cl)c(NC(=O)Cc3cccc(Br)c3)ccc2n1,CHEMBL7481,0
+Nc1nc(N)c2c(Cl)c(NCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1,CHEMBL39674,0
+Nc1nc(N)c2c(Cl)cccc2n1,CHEMBL266320,0
+Nc1nc(N)c2c(OCC3CCN(C(=O)c4cccc(Cl)c4)CC3)cccc2n1,CHEMBL413990,0
+Nc1nc(N)c2c(OCC3CCN(C(=O)c4ccccc4Cl)CC3)cccc2n1,CHEMBL250075,0
+Nc1nc(N)c2c(OCC3CCN(Cc4cccc(Cl)c4)CC3)cccc2n1,CHEMBL251430,0
+Nc1nc(N)c2c(OCC3CCN(Cc4ccccc4F)CC3)cccc2n1,CHEMBL251429,0
+Nc1nc(N)c2c(OCC3CCN(S(=O)(=O)c4ccccc4F)CC3)cccc2n1,CHEMBL251434,0
+Nc1nc(N)c2c(OCC3CCOCC3)cccc2n1,CHEMBL4068466,0
+Nc1nc(N)c2c(OCc3ccc(F)cc3F)cccc2n1,CHEMBL251675,0
+Nc1nc(N)c2c(OCc3cccc(Cl)c3)cccc2n1,CHEMBL250231,0
+Nc1nc(N)c2c(OCc3ccccc3)cccc2n1,CHEMBL342595,0
+Nc1nc(N)c2c(S(=O)(=O)c3ccc(Cl)c(Cl)c3)cccc2n1,CHEMBL6552,0
+Nc1nc(N)c2c(S(=O)(=O)c3ccc4ccccc4c3)cccc2n1,CHEMBL6693,0
+Nc1nc(N)c2c(Sc3ccc(C4CCCCC4)cc3)cccc2n1,CHEMBL334017,0
+Nc1nc(N)c2c(Sc3ccc(Cl)c(Cl)c3)cccc2n1,CHEMBL427605,0
+Nc1nc(N)c2c(Sc3ccc(N4CCOCC4)cc3)cccc2n1,CHEMBL328827,0
+Nc1nc(N)c2c(Sc3ccc([N+](=O)[O-])cc3)cccc2n1,CHEMBL121680,0
+Nc1nc(N)c2c(Sc3ccc4ccccc4c3)cccc2n1,CHEMBL157652,0
+Nc1nc(N)c2c([S+]([O-])c3ccc(Cl)c(Cl)c3)cccc2n1,CHEMBL6642,0
+Nc1nc(N)c2c([S+]([O-])c3ccc4ccccc4c3)cccc2n1,CHEMBL6726,0
+Nc1nc(N)c2c(ccc3c2cc(-c2ccccc2)n3Cc2nc3ccccc3s2)n1,CHEMBL5436640,0
+Nc1nc(N)c2c(ccc3c2ccn3Cc2cc3ccccc3o2)n1,CHEMBL5399236,0
+Nc1nc(N)c2c(ccc3c2ccn3Cc2cc3ccccc3s2)n1,CHEMBL5413005,0
+Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc(-c3ccccc3)cc2)n1,CHEMBL587612,0
+Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc(Br)c3ccccc23)n1,CHEMBL5401669,0
+Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc(C(=O)O)c3ccccc23)n1,CHEMBL5407162,0
+Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc3cc(C(=O)O)ccc3n2)n1,CHEMBL5409950,0
+Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc3ccccc3c2)n1,CHEMBL5279457,0
+Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc3ccccc3n2)n1,CHEMBL5393757,0
+Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc3nc(N)sc3c2)n1,CHEMBL5403429,0
+Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc3ncsc3c2)n1,CHEMBL5416797,0
+Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc3occc3c2)n1,CHEMBL5438726,0
+Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc3ocnc3c2)n1,CHEMBL5431835,0
+Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc3sccc3c2)n1,CHEMBL5439969,0
+Nc1nc(N)c2c(ccc3c2ccn3Cc2cccc3ccccc23)n1,CHEMBL529140,0
+Nc1nc(N)c2c(ccc3c2ccn3Cc2cccc3cccnc23)n1,CHEMBL5420327,0
+Nc1nc(N)c2c(ccc3c2ccn3Cc2nc3ccc(C(=O)O)cc3s2)n1,CHEMBL5431787,0
+Nc1nc(N)c2c(ccc3c2ccn3Cc2nc3ccccc3o2)n1,CHEMBL5435092,0
+Nc1nc(N)c2c(ccc3c2ccn3Cc2nc3ccccc3s2)n1,CHEMBL5402769,0
+Nc1nc(N)c2c(n1)CCCC2,CHEMBL269317,0
+Nc1nc(N)c2c(n1)OC(c1ccccc1)C(c1ccccc1)=N2,CHEMBL3228467,0
+Nc1nc(N)c2c(n1)OCC(c1ccccc1)=N2,CHEMBL3228468,0
+Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccc(Cl)cc3)c12,CHEMBL4079829,0
+Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccc4ccccc4c3)c12,CHEMBL4060383,0
+Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3cccc4ccccc34)c12,CHEMBL4088617,0
+Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccccc3)c12,CHEMBL1093099,0
+Nc1nc(N)c2cc(Br)ccc2n1,CHEMBL6549,0
+Nc1nc(N)c2cc(C=O)ccc2n1,CHEMBL7275,0
+Nc1nc(N)c2cc(CN(N=O)c3ccc(Cl)c(Cl)c3)ccc2n1,CHEMBL581732,0
+Nc1nc(N)c2cc(CNC(=O)Cc3ccc(Cl)c(Cl)c3)ccc2n1,CHEMBL267617,0
+Nc1nc(N)c2cc(CNC(=O)c3ccc(Cl)c(Cl)c3)ccc2n1,CHEMBL7427,0
+Nc1nc(N)c2cc(CNC(=O)c3ccc4ccccc4c3)ccc2n1,CHEMBL7347,0
+Nc1nc(N)c2cc(CNC(=O)c3cccc(C(F)(F)F)c3)ccc2n1,CHEMBL7358,0
+Nc1nc(N)c2cc(CNc3cc(C(=O)NC(CC(=O)O)C(=O)O)ccc3Cl)ccc2n1,CHEMBL3228299,0
+Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(C(=O)O)C(=O)O)cc3)ccc2n1,CHEMBL3228295,0
+Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CC(=O)O)C(=O)O)cc3)ccc2n1,CHEMBL156237,0
+Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CC(=O)O)CC(=O)O)cc3)ccc2n1,CHEMBL3228296,0
+Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)c4ccccc34)cnc2n1,CHEMBL132142,0
+Nc1nc(N)c2cc(CNc3ccc(C(=O)O)cc3)ccc2n1,CHEMBL156870,0
+Nc1nc(N)c2cc(CNc3ccc(Cl)c(C(=O)NC(CC(=O)O)C(=O)O)c3)ccc2n1,CHEMBL3228300,0
+Nc1nc(N)c2cc(CNc3ccc(Cl)c(C(=O)NC(CCC(=O)O)C(=O)O)c3)ccc2n1,CHEMBL3228301,0
+Nc1nc(N)c2cc(CNc3ccc(Cl)c(C(F)(F)F)c3)ccc2n1,CHEMBL581103,0
+Nc1nc(N)c2cc(CNc3ccc(Cl)cc3)ccc2n1,CHEMBL23092,0
+Nc1nc(N)c2cc(CNc3cccc(Cl)c3)ccc2n1,CHEMBL535206,0
+Nc1nc(N)c2cc(COC(=O)Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1,CHEMBL126579,0
+Nc1nc(N)c2cc(Cl)ccc2n1,CHEMBL267002,0
+Nc1nc(N)c2cc(NC(=O)CCc3ccc(Cl)cc3)ccc2n1,CHEMBL6687,0
+Nc1nc(N)c2cc(NC(=O)Cc3ccc(Cl)c(Cl)c3)ccc2n1,CHEMBL6940,0
+Nc1nc(N)c2cc(NC(=O)Cc3ccc(Cl)cc3)ccc2n1,CHEMBL268310,0
+Nc1nc(N)c2cc(NC(=O)Cc3ccc4ccccc4c3)ccc2n1,CHEMBL7403,0
+Nc1nc(N)c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)ccc2n1,CHEMBL6653,0
+Nc1nc(N)c2cc(NCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1,CHEMBL464048,0
+Nc1nc(N)c2cc(NCc3ccc(Cl)c(Cl)c3)ccc2n1,CHEMBL414017,0
+Nc1nc(N)c2cc(Oc3ccc(CNc4ccc(C(=O)NC(CC(=O)O)C(=O)O)cc4)cc3)ccc2n1,CHEMBL3228308,0
+Nc1nc(N)c2cc(Oc3ccc(CNc4ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc4)cc3)ccc2n1,CHEMBL3228307,0
+Nc1nc(N)c2cc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)ccc2n1,CHEMBL428658,0
+Nc1nc(N)c2cc(S(=O)(=O)c3ccc4ccccc4c3)ccc2n1,CHEMBL268584,0
+Nc1nc(N)c2cc(Sc3ccc(Cl)c(Cl)c3)ccc2n1,CHEMBL6877,0
+Nc1nc(N)c2cc(Sc3ccc4ccccc4c3)ccc2n1,CHEMBL7050,0
+Nc1nc(N)c2cc(Sc3cccc(C(F)(F)F)c3)ccc2n1,CHEMBL268089,0
+Nc1nc(N)c2cc([S+]([O-])c3ccc4ccccc4c3)ccc2n1,CHEMBL6979,0
+Nc1nc(N)c2cc3c(nc2n1)CCN(C(=O)OCc1ccccc1)C3,CHEMBL148599,0
+Nc1nc(N)c2cc3c(nc2n1)CCN(Cc1ccc(Cl)c(Cl)c1)C3,CHEMBL439816,0
+Nc1nc(N)c2cc3c(nc2n1)CCN(Cc1ccccc1)C3,CHEMBL421959,0
+Nc1nc(N)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1,CHEMBL48296,0
+Nc1nc(N)c2nc(/C=C/C(=O)/C=C/c3ccccc3)ccc2n1,CHEMBL4227744,0
+Nc1nc(N)c2nc(/C=C/C(=O)c3ccccc3)ccc2n1,CHEMBL4229201,0
+Nc1nc(N)c2nc(/C=C/c3ccc(Br)cc3)ccc2n1,CHEMBL4070083,0
+Nc1nc(N)c2nc(/C=C/c3ccc(Cl)cc3)ccc2n1,CHEMBL4063614,0
+Nc1nc(N)c2nc(C(=O)NCc3cccc(C(F)(F)F)c3)cnc2n1,CHEMBL5175397,0
+Nc1nc(N)c2nc(C(=O)NCc3ccccc3)cnc2n1,CHEMBL5198855,0
+Nc1nc(N)c2nc(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1,CHEMBL125982,0
+Nc1nc(N)c2nc(CNCc3ccc(Oc4ccccc4)cc3)cnc2n1,CHEMBL5201599,0
+Nc1nc(N)c2nc3c4ccccc4c4ccccc4c3nc2n1,CHEMBL4639534,0
+Nc1nc(N)nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)n1,CHEMBL4169358,0
+Nc1nc(N)nc(-c2ccc(OCc3cccc(Cl)c3)cc2)n1,CHEMBL4162075,0
+Nc1nc(NC(=O)c2ccc3ccccc3c2)nc2ccc3[nH]ccc3c12,CHEMBL3133940,0
+Nc1nc(O)c2c(Cl)cccc2n1,CHEMBL7101,0
+Nc1nc(O)c2c(S(=O)(=O)c3ccc4ccccc4c3)cccc2n1,CHEMBL269511,0
+Nc1nc(O)c2c(Sc3ccc4ccccc4c3)cccc2n1,CHEMBL6897,0
+Nc1nc(O)c2c(n1)CCCC2,CHEMBL6419,0
+Nc1nc(O)c2c(n1)NCC(CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C2,CHEMBL170101,0
+Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)NC(CCP(=O)(O)O)C(=O)O)cc1)C2,CHEMBL38902,0
+Nc1nc(O)c2c(n1)NCC(NCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C2,CHEMBL157230,0
+Nc1nc(O)c2c(n1)NCC1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CC21,CHEMBL123231,0
+Nc1nc(O)c2c(n1)OC(c1ccccc1)C(c1ccccc1)=N2,CHEMBL3228456,0
+Nc1nc(O)c2c(n1)OCC(Cc1ccccc1)=N2,CHEMBL3228461,0
+Nc1nc(O)c2c(n1)OCC(c1ccccc1)=N2,CHEMBL3228459,0
+Nc1nc(O)c2c(ncc3cn(-c4ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc4)cc32)n1,CHEMBL331208,0
+Nc1nc(O)c2cc(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1,CHEMBL3228311,0
+Nc1nc(O)c2cc(CN(CC3CC3)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1,CHEMBL49651,0
+Nc1nc(O)c2cc(CNc3ccc(C(=O)O)cc3)ccc2n1,CHEMBL422159,0
+Nc1nc(O)c2cc(NCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1,CHEMBL3244861,0
+Nc1nc(O)c2cc(NCc3ccc(C(=O)O)cc3)ccc2n1,CHEMBL154757,0
+Nc1nc(O)c2cc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)ccc2n1,CHEMBL7000,0
+Nc1nc(O)c2cc(S(=O)(=O)c3ccc4ccccc4c3)ccc2n1,CHEMBL6967,0
+Nc1nc(O)c2cc(Sc3ccc(Cl)c(Cl)c3)ccc2n1,CHEMBL6815,0
+Nc1nc(O)c2cc(Sc3ccc4ccccc4c3)ccc2n1,CHEMBL6991,0
+Nc1nc(O)c2cc([S+]([O-])c3ccc4ccccc4c3)ccc2n1,CHEMBL269059,0
+Nc1nc(O)c2ccc(C(F)(F)F)cc2n1,CHEMBL267971,0
+Nc1nc(O)nc2ccc(Sc3ccc4ccccc4c3)cc12,CHEMBL6905,0
+Nc1nc(O)nc2ccccc12,CHEMBL404320,0
+Nc1nc(S)c2cc(S(=O)(=O)c3ccc4ccccc4c3)ccc2n1,CHEMBL6929,0
+Nc1nc(S)c2cc(Sc3ccc4ccccc4c3)ccc2n1,CHEMBL6686,0
+Nc1nc(S)c2ccccc2n1,CHEMBL6941,0
+Nc1nc(S)nc2ccc(Sc3ccc4ccccc4c3)cc12,CHEMBL268786,0
+Nc1nc(S)nc2ccccc12,CHEMBL7153,0
+Nc1nc2[nH]c(-c3cccc(Cl)c3)cc2c(=O)[nH]1,CHEMBL3962899,0
+Nc1nc2[nH]c(CCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2c(=O)[nH]1,CHEMBL3086865,0
+Nc1nc2[nH]c(CCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2c(=O)[nH]1,CHEMBL3086867,0
+Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1,CHEMBL365307,0
+Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1,CHEMBL192632,0
+Nc1nc2[nH]c(CCNC(=O)c3ccccc3C(=O)NCc3ccccn3)cc2c(=O)[nH]1,CHEMBL4453185,0
+Nc1nc2[nH]c(CCNC(=O)c3ccccc3C(=O)NCc3cccnc3)cc2c(=O)[nH]1,CHEMBL4516593,0
+Nc1nc2[nH]cc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1,CHEMBL374172,0
+Nc1nc2c(Cl)cccc2s1,CHEMBL1413383,0
+Nc1nc2c(c(Nc3ccc(Cl)cc3)n1)-c1ccccc1C2,CHEMBL2047247,0
+Nc1nc2c(c(Nc3ccc(Cl)cc3F)n1)-c1ccccc1C2,CHEMBL2047253,0
+Nc1nc2c(c(Nc3ccc(F)c(Cl)c3)n1)-c1ccccc1C2,CHEMBL2047252,0
+Nc1nc2c(c(Nc3cccc(Br)c3)n1)-c1ccccc1C2,CHEMBL2047248,0
+Nc1nc2c(nc(-c3ccc(Br)cc3)n2-c2ccccc2)c(=O)[nH]1,CHEMBL5282297,0
+Nc1nc2c(nc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)c(=O)[nH]1,CHEMBL5281935,0
+Nc1nc2c(nc(-c3ccccc3O)n2-c2ccccc2)c(=O)[nH]1,CHEMBL5269398,0
+Nc1nc2cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)[nH]c2c(=O)[nH]1,CHEMBL4207929,0
+Nc1nc2ccc(C(=O)N3CCCCC3)cc2s1,CHEMBL483965,0
+Nc1nc2ccc(Cl)cc2[nH]1,CHEMBL269158,0
+Nc1nc2ccc(OC(F)(F)F)cc2s1,CHEMBL744,0
+Nc1nc2ccc([N+](=O)[O-])cc2s1,CHEMBL318275,0
+Nc1nc2cccc(-c3ccccc3)c2n1Cc1ccc(Cl)c(Cl)c1,CHEMBL484995,0
+Nc1nc2cccc(Cl)c2n1Cc1ccc(Cl)c(Cl)c1,CHEMBL484827,0
+Nc1nc2ccccc2c(=O)[nH]1,CHEMBL6993,0
+Nc1nc2ccccc2n1CCc1ccccc1,CHEMBL502582,0
+Nc1nc2ccccc2s1,CHEMBL329785,0
+Nc1ncc(-c2ccccc2)c(CCc2ccccc2)n1,CHEMBL427445,0
+Nc1ncc(CCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(N)n1,CHEMBL145947,0
+Nc1ncc(CN2CCCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)c(N)n1,CHEMBL3892841,0
+Nc1ncc(CN2CCN(c3cc(Cl)ccc3OCc3cccc(C(F)(F)F)c3)CC2)c(N)n1,CHEMBL3972872,0
+Nc1ncc(CNc2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)c(N)n1,CHEMBL2012910,0
+Nc1ncc(Cn2cc(-c3ccc(F)c(F)c3)c3cnccc32)c(N)n1,CHEMBL3924966,0
+Nc1ncc(Cn2cc(-c3cccc(C(F)(F)F)c3)c3ccccc32)c(N)n1,CHEMBL3963161,0
+Nc1ncc(Cn2cc(-c3cccc(Cl)c3)c3cccnc32)c(N)n1,CHEMBL3948504,0
+Nc1ncc(Cn2ccc3c(-c4ccc(C(F)(F)F)cc4)cccc32)c(N)n1,CHEMBL3970251,0
+Nc1ncc(N2CCN(c3ccccc3)CC2)c(N)n1,CHEMBL4553229,0
+Nc1ncc(N2CCN(c3ccccc3Cl)CC2)c(N)n1,CHEMBL4463544,0
+Nc1ncnc2ccc(S(=O)(=O)c3ccc4ccccc4c3)cc12,CHEMBL7104,0
+Nc1ncnc2ccc(Sc3ccc4ccccc4c3)cc12,CHEMBL6933,0
+Nc1ncnc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc12,CHEMBL430797,0
+Nc1nnc(-c2cc(=O)c3ccccc3o2)s1,CHEMBL1650283,0
+Nc1nnc(-c2ccc3[nH]nnc3c2)s1,CHEMBL1650282,0
+Nc1nnc(-c2cnccc2N)s1,CHEMBL1650277,0
+Nc1nnc(CCC(=O)c2ccc(Cl)cc2)s1,CHEMBL1650288,0
+Nc1nnc(CCC(=O)c2cccs2)s1,CHEMBL1650287,0
+O=C(CCCl)Nc1nnc(CCCl)s1,CHEMBL1650465,0
+O=C(CN1C(=O)c2ccccc2C1=O)Nc1nnc(CN2C(=O)c3ccccc3C2=O)s1,CHEMBL1650466,0
+O=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1cccc([N+](=O)[O-])c1,CHEMBL2323378,0
+O=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1sc2ccccc2c1Cl,CHEMBL2323386,0
+O=C(Nc1cccc(S)c1)c1cc(Br)ccc1O,CHEMBL4454554,0
+O=C(Nc1nc2cnc(N3CCCC3)nc2s1)c1ccc(Cl)c([N+](=O)[O-])c1,CHEMBL5434898,0
+O=C(O)C1CCN(C(=O)c2ccc(Nc3cnc4cc(C(F)(F)F)ccc4n3)cc2)CC1,CHEMBL4763597,0
+O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1,CHEMBL277522,0
+O=C(O)CNC(=O)c1ccccc1,CHEMBL461,0
+O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,CHEMBL139,0
+O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,CHEMBL898,0
+O=C(O)c1cc(-c2ccccc2)ccc1O,CHEMBL121772,0
+O=C(O)c1cc2nccnc2s1,CHEMBL2042170,0
+O=C(O)c1ccc(-c2ccc(O)cc2)cc1,CHEMBL90522,0
+O=C(O)c1ccc(-c2ccccc2)cn1,CHEMBL1801808,0
+O=C(O)c1ccc(-c2ccccc2F)o1,CHEMBL383599,0
+O=C(O)c1ccc(-c2cccnc2)cc1,CHEMBL4539725,0
+O=C(O)c1ccc(-c2ccncc2)cc1,CHEMBL5421340,0
+O=C(O)c1ccc(-c2cnco2)cc1,CHEMBL3354470,0
+O=C(O)c1ccc(-n2cccc2)cc1,CHEMBL262601,0
+O=C(O)c1ccc(OCCCCCOc2ccc(C(=O)O)cc2)cc1,CHEMBL2040864,0
+O=C(O)c1ccc2[nH]c(-c3ccc(OCC(O)COc4ccc(-c5nc6cc(C(=O)O)ccc6[nH]5)cc4)cc3)nc2c1,CHEMBL2042172,0
+O=C(O)c1ccc2[nH]cnc2c1,CHEMBL1774061,0
+O=C(O)c1ccc2cc(O)ccc2c1,CHEMBL278950,0
+O=C(O)c1cccc(-c2ccccc2)n1,CHEMBL5412168,0
+O=C(O)c1cccc(-c2cccnc2)c1,CHEMBL3896367,0
+O=C(O)c1ccccc1-c1ccco1,CHEMBL5394314,0
+O=C(O)c1ccccc1-c1ccncc1,CHEMBL5394423,0
+O=C(O)c1cccnc1-c1ccccc1,CHEMBL5440934,0
+O=C(O)c1ccnc(-c2ccccc2)c1,CHEMBL5404148,0
+O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,CHEMBL8,0
+O=C(c1ccc(O)cc1)c1ccc(F)cc1,CHEMBL1650274,0
+O=C1/C(=C\c2ccccn2)c2ccccc2N1c1c(Cl)cccc1Cl,CHEMBL1812993,0
+O=C1OC(c2ccc(O)c(F)c2)(c2ccc(O)c(F)c2)c2ccc3ccccc3c21,CHEMBL411871,0
+O=C1OC(c2ccc(O)c(F)c2)(c2ccc(O)c(F)c2)c2cccc3cccc1c23,CHEMBL303171,0
+O=C1OC(c2ccc(O)c(I)c2)(c2ccc(O)c(I)c2)c2cccc3cccc1c23,CHEMBL385296,0
+O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c1ccc1ccccc21,CHEMBL386685,0
+O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc3ccccc3c21,CHEMBL386442,0
+O=c1[nH]c(=O)c2cc(Sc3ccc4ccccc4c3)ccc2[nH]1,CHEMBL266266,0
+O=c1[nH]c(=O)c2ccccc2[nH]1,CHEMBL421646,0
+O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)c2nc(-c3ccccc3)c(-c3ccccc3)nc12,CHEMBL3143659,0
+O=c1[nH]c(=S)c2cc(Sc3ccc4ccccc4c3)ccc2[nH]1,CHEMBL267666,0
+O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12,CHEMBL170405,0
+O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12,CHEMBL31574,0
+O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccc(O)cc12,CHEMBL1224325,0
+O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12,CHEMBL242383,0
+O=c1c(O)c(-c2ccc(O)cc2)oc2ccc(O)cc12,CHEMBL243676,0
+O=c1c(O)c(-c2cccc(O)c2)oc2cc(O)ccc12,CHEMBL1801015,0
+O=c1c(O)c(-c2cccc(O)c2)oc2ccc(O)cc12,CHEMBL4464764,0
+O=c1c(O)c(-c2cccc(O)c2)oc2ccccc12,CHEMBL242172,0
+O=c1c2cc([N+](=O)[O-])ccc2n(C(O)/C=C/c2ccccc2)c(=S)n1Cc1ccccc1,CHEMBL1093476,0
+O=c1c2cc([N+](=O)[O-])ccc2nc(S)n1Cc1ccccc1,CHEMBL1093884,0
+O=c1c2cc([N+](=O)[O-])ccc2nc(SCCC(O)O)n1Cc1ccccc1,CHEMBL1093024,0
+O=c1c2cc([N+](=O)[O-])ccc2nc(SCc2ccccc2)n1Cc1ccccc1,CHEMBL1093215,0
+Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,CHEMBL583912,0
+Oc1nc(S)nc2ccc(Sc3ccc4ccccc4c3)cc12,CHEMBL6759,0
+Sc1nc(S)c2cc(Sc3ccc4ccccc4c3)ccc2n1,CHEMBL7316,0
+[N-]=[N+]=Nc1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1,CHEMBL2012915,0

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

@@ -0,0 +1,30 @@
+{
+  "target": "dyr",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:41.585393",
+  "n_actives_total": 956,
+  "n_inactives_raw": 9560,
+  "n_inactives_working": 9560,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 812,
+  "train_inactives": 8120,
+  "train_total": 8932,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8493723849372385,
+  "val_actives": 144,
+  "val_inactives": 1440,
+  "val_total": 1584,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.1506276150627615,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 19,
+  "test_inactives": 760,
+  "test_total": 779,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL202_final_ecfp4.npz",
+  "topu_npz": "CHEMBL202_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

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

@@ -0,0 +1,30 @@
+{
+  "target": "dyr",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:46.414037",
+  "n_actives_total": 956,
+  "n_inactives_raw": 9560,
+  "n_inactives_working": 9560,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 812,
+  "train_inactives": 8120,
+  "train_total": 8932,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8493723849372385,
+  "val_actives": 144,
+  "val_inactives": 1440,
+  "val_total": 1584,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.1506276150627615,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 19,
+  "test_inactives": 760,
+  "test_total": 779,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL202_final_ecfp4.npz",
+  "topu_npz": "CHEMBL202_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

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

@@ -0,0 +1,30 @@
+{
+  "target": "dyr",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:48.593677",
+  "n_actives_total": 956,
+  "n_inactives_raw": 9560,
+  "n_inactives_working": 9560,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 812,
+  "train_inactives": 8120,
+  "train_total": 8932,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8493723849372385,
+  "val_actives": 144,
+  "val_inactives": 1440,
+  "val_total": 1584,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.1506276150627615,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 19,
+  "test_inactives": 760,
+  "test_total": 779,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL202_final_ecfp4.npz",
+  "topu_npz": "CHEMBL202_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

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

@@ -0,0 +1,30 @@
+{
+  "target": "egfr",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:41.658806",
+  "n_actives_total": 7356,
+  "n_inactives_raw": 73560,
+  "n_inactives_working": 73560,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 6252,
+  "train_inactives": 62520,
+  "train_total": 68772,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8499184339314845,
+  "val_actives": 1104,
+  "val_inactives": 11040,
+  "val_total": 12144,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.1500815660685155,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 153,
+  "test_inactives": 6120,
+  "test_total": 6273,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL203_final_ecfp4.npz",
+  "topu_npz": "CHEMBL203_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

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

@@ -0,0 +1,30 @@
+{
+  "target": "egfr",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:46.436008",
+  "n_actives_total": 7356,
+  "n_inactives_raw": 73560,
+  "n_inactives_working": 73560,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 6252,
+  "train_inactives": 62520,
+  "train_total": 68772,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8499184339314845,
+  "val_actives": 1104,
+  "val_inactives": 11040,
+  "val_total": 12144,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.1500815660685155,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 153,
+  "test_inactives": 6120,
+  "test_total": 6273,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL203_final_ecfp4.npz",
+  "topu_npz": "CHEMBL203_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

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

@@ -0,0 +1,30 @@
+{
+  "target": "egfr",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:48.621063",
+  "n_actives_total": 7356,
+  "n_inactives_raw": 73560,
+  "n_inactives_working": 73560,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 6252,
+  "train_inactives": 62520,
+  "train_total": 68772,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8499184339314845,
+  "val_actives": 1104,
+  "val_inactives": 11040,
+  "val_total": 12144,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.1500815660685155,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 153,
+  "test_inactives": 6120,
+  "test_total": 6273,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL203_final_ecfp4.npz",
+  "topu_npz": "CHEMBL203_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/esr1/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "esr1",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:41.706682",
+  "n_actives_total": 3114,
+  "n_inactives_raw": 31140,
+  "n_inactives_working": 31140,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 2646,
+  "train_inactives": 26460,
+  "train_total": 29106,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8497109826589595,
+  "val_actives": 468,
+  "val_inactives": 4680,
+  "val_total": 5148,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15028901734104047,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 112,
+  "test_inactives": 4480,
+  "test_total": 4592,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL206_final_ecfp4.npz",
+  "topu_npz": "CHEMBL206_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}