lig_smiles large_string | lig_file large_string | standard_type large_string | standard_relation large_string | standard_value float64 | standard_units large_string | pchembl_value float64 | active large_string | uniprot large_string | pocket large_string | ex_rec_file large_string | ex_rec_pdb large_string | ex_rec_pocket_file large_string | num_pocket_residues int64 | pocket_center_x float64 | pocket_center_y float64 | pocket_center_z float64 | pocket_size_x float64 | pocket_size_y float64 | pocket_size_z float64 | lig_cluster int64 | rec_cluster int64 | split large_string | sna bool | dataset_source large_string | protein_id large_string | ligand_smiles large_string | path large_string | source_set large_string | label int8 | sample_id large_string | gnina_score float64 | glide_score float64 | vina_score float64 | ligand_fingerprint unknown | hbd int64 | hba int64 | tpsa float64 | molecular_weight float64 | rotatable_bonds int64 | ring_count int64 | aromatic_ring_count int64 | lipinski_compliant bool | verber_compliant bool | scaffold large_string | protein_fingerprint unknown | protein_seq_ohe large list | esm_embedding large list |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1 | chembl_structures/mol_303882.sdf | IC50 | = | 2,786 | nM | 5.55 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 471 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1 | BayesBindMLV1.5/chembl_structures/mol_303882.sdf | measured | 1 | bayesbind::false::val::0 | 5.501712 | 4.46673 | 8 | [
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4,... | 2 | 7 | 113.01 | 396.446 | 6 | 3 | 1 | true | true | O=C(Cc1cccs1)NC1C(=O)N2C=CCSC12 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
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0.03065134099616858,
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0.02681992337164751,
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0.038314176245... | [
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0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
Cc1ccc(Cl)cc1N1CCN(C(=O)CSc2ccsc2[N+](=O)[O-])CC1 | chembl_structures/mol_128278.sdf | IC50 | = | 6,955 | nM | 5.16 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 49 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | Cc1ccc(Cl)cc1N1CCN(C(=O)CSc2ccsc2[N+](=O)[O-])CC1 | BayesBindMLV1.5/chembl_structures/mol_128278.sdf | measured | 1 | bayesbind::false::val::1 | 5.517949 | 4.47788 | 8.6 | [
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... | 0 | 6 | 66.69 | 411.936 | 5 | 3 | 2 | true | true | O=C(CSc1ccsc1)N1CCN(c2ccccc2)CC1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
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0.02681992337164751,
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0.038314176245... | [
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0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(Cc1cccs1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 | chembl_structures/mol_253027.sdf | IC50 | = | 4,946 | nM | 5.31 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 113 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(Cc1cccs1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 | BayesBindMLV1.5/chembl_structures/mol_253027.sdf | measured | 1 | bayesbind::false::val::2 | 5.382728 | 3.26435 | 8.1 | [
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1... | 1 | 4 | 66.48 | 364.492 | 5 | 3 | 2 | true | true | O=C(Cc1cccs1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
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0.011494252873563218,
0.02681992337164751,
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0.038314176245... | [
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0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1cc(F)ccc1F | chembl_structures/mol_177904.sdf | IC50 | = | 7,855 | nM | 5.11 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 22 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1cc(F)ccc1F | BayesBindMLV1.5/chembl_structures/mol_177904.sdf | measured | 1 | bayesbind::false::val::3 | 5.627923 | 5.47198 | 8.7 | [
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255,
255,
255,
0,
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... | 1 | 3 | 63.24 | 404.232 | 5 | 2 | 2 | true | true | O=C(CCS(=O)(=O)c1ccccc1)Nc1ccccc1 | null | [
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0.022988505747126436,
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0.038314176245... | [
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0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
COc1ccc(/C=C(\C#N)C(=O)Nc2ccc3[nH]c(O)nc3c2)cc1 | chembl_structures/mol_307771.sdf | IC50 | = | 3,260 | nM | 5.49 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 474 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | COc1ccc(/C=C(\C#N)C(=O)Nc2ccc3[nH]c(O)nc3c2)cc1 | BayesBindMLV1.5/chembl_structures/mol_307771.sdf | measured | 1 | bayesbind::false::val::4 | 5.298114 | 2.10993 | 8.3 | [
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0,
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... | 3 | 5 | 111.03 | 334.335 | 4 | 3 | 3 | true | true | O=C(C=Cc1ccccc1)Nc1ccc2[nH]cnc2c1 | null | [
0.07662835249042145,
0.022988505747126436,
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0.04980842911877394,
0.04980842911877394,
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0.038314176245... | [
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0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(N/N=C\C=C\c1ccco1)c1cc(-c2ccc3ccccc3c2)[nH]n1 | chembl_structures/mol_198886.sdf | IC50 | = | 2,957 | nM | 5.53 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 205 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(N/N=C\C=C\c1ccco1)c1cc(-c2ccc3ccccc3c2)[nH]n1 | BayesBindMLV1.5/chembl_structures/mol_198886.sdf | measured | 1 | bayesbind::false::val::5 | 5.551208 | 5.09519 | 9.9 | [
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42... | 2 | 4 | 83.28 | 356.385 | 5 | 4 | 4 | true | true | O=C(NN=CC=Cc1ccco1)c1cc(-c2ccc3ccccc3c2)[nH]n1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
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0.011494252873563218,
0.02681992337164751,
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0.038314176245... | [
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0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccccc1 | chembl_structures/mol_293990.sdf | IC50 | = | 12,147 | nM | 4.92 | false | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 404 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccccc1 | BayesBindMLV1.5/chembl_structures/mol_293990.sdf | measured | 0 | bayesbind::false::val::6 | 5.239731 | 2.62989 | 8.2 | [
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255,
255,
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12... | 2 | 3 | 66.4 | 287.34 | 3 | 3 | 2 | true | true | O=C(Nc1cc2c(s1)CCC2)c1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
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0.03065134099616858,
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0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
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0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
COc1ccccc1N(CC(=O)NCc1ccco1)S(=O)(=O)c1ccc(C)cc1 | chembl_structures/mol_213991.sdf | IC50 | = | 5,167 | nM | 5.29 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 232 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | COc1ccccc1N(CC(=O)NCc1ccco1)S(=O)(=O)c1ccc(C)cc1 | BayesBindMLV1.5/chembl_structures/mol_213991.sdf | measured | 1 | bayesbind::false::val::7 | 6.324639 | 3.28926 | 8 | [
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... | 1 | 5 | 88.85 | 414.483 | 8 | 3 | 3 | true | true | O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccco1 | null | [
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0.022988505747126436,
0.08812260536398467,
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0.011494252873563218,
0.02681992337164751,
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0.038314176245... | [
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0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
Cc1ccc(C=C2C(=O)c3ccccc3C2=O)o1 | chembl_structures/mol_195672.sdf | IC50 | = | 6,254 | nM | 5.2 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 89 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | Cc1ccc(C=C2C(=O)c3ccccc3C2=O)o1 | BayesBindMLV1.5/chembl_structures/mol_195672.sdf | measured | 1 | bayesbind::false::val::8 | 5.006533 | 4.06401 | 8.1 | [
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185,
0
] | 0 | 3 | 47.28 | 238.242 | 1 | 3 | 2 | true | true | O=C1C(=Cc2ccco2)C(=O)c2ccccc21 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1 | chembl_structures/mol_339798.sdf | IC50 | = | 4,480 | nM | 5.35 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 487 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1 | BayesBindMLV1.5/chembl_structures/mol_339798.sdf | measured | 1 | bayesbind::false::val::9 | 4.775991 | 5.33261 | 8.6 | [
224,
255,
255,
255,
0,
8,
0,
0,
58,
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40,
86,
82,
92,
36,
52,
22,
82,
22,
28,
... | 4 | 9 | 158.21 | 395.422 | 5 | 3 | 1 | true | false | N=C(C(=O)NC1C(=O)N2C=CCSC12)c1cscn1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
C=Cc1ccc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1 | chembl_structures/mol_302268.sdf | IC50 | = | 22,166 | nM | 4.65 | false | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 462 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | C=Cc1ccc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1 | BayesBindMLV1.5/chembl_structures/mol_302268.sdf | measured | 0 | bayesbind::false::val::10 | 5.791251 | 3.09534 | 9.1 | [
224,
255,
255,
255,
0,
8,
0,
0,
56,
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118,
132,
38,
46,
70,
178,
80,
6,
18,
8,
102,
... | 0 | 4 | 56.75 | 432.568 | 6 | 4 | 2 | true | true | O=C(CCC1CCCN(C(=O)c2ccccc2)C1)N1CCN(c2ccccn2)CC1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
COc1ccc2cc3c(N)nn(C(=O)c4cccc([N+](=O)[O-])c4)c3nc2c1 | chembl_structures/mol_268785.sdf | IC50 | = | 4,349 | nM | 5.36 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 222 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | COc1ccc2cc3c(N)nn(C(=O)c4cccc([N+](=O)[O-])c4)c3nc2c1 | BayesBindMLV1.5/chembl_structures/mol_268785.sdf | measured | 1 | bayesbind::false::val::11 | 5.370811 | 4.42427 | 9.9 | [
224,
255,
255,
255,
0,
8,
0,
0,
54,
0,
0,
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1,
236,
110,
52,
152,
29,
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146,
46,
156,
122,
8,
30,
44,
8,
142,
2,
20,
66,
62,
146,
... | 1 | 7 | 126.17 | 363.333 | 3 | 4 | 4 | true | true | O=C(c1ccccc1)n1ncc2cc3ccccc3nc21 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
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0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
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0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NC1CCCCC1 | chembl_structures/mol_303457.sdf | IC50 | = | 7,340 | nM | 5.13 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 33 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NC1CCCCC1 | BayesBindMLV1.5/chembl_structures/mol_303457.sdf | measured | 1 | bayesbind::false::val::12 | 5.495771 | 4.17258 | 7.9 | [
224,
255,
255,
255,
0,
8,
0,
0,
43,
0,
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76,
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72,
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84,
108,
48,
70,
68,
6,
80,
78,
20,
122,
34,
4... | 1 | 5 | 75.71 | 372.512 | 5 | 3 | 1 | true | true | O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NC1CCCCC1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1cccc(C(=O)O)c1 | chembl_structures/mol_229091.sdf | IC50 | = | 4,802 | nM | 5.32 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 2 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1cccc(C(=O)O)c1 | BayesBindMLV1.5/chembl_structures/mol_229091.sdf | measured | 1 | bayesbind::false::val::13 | 5.903543 | 7.20711 | 9.1 | [
224,
255,
255,
255,
0,
8,
0,
0,
55,
0,
0,
0,
82,
76,
32,
172,
0,
10,
46,
114,
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22,
182,
96,
14,
82,
12,
12,
92,
98,
206,
52,
2,
4,
112,
42,
... | 2 | 5 | 86.71 | 438.53 | 7 | 3 | 2 | true | true | O=C(CCN1C(=O)C(=CC=Cc2ccccc2)SC1=S)Nc1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C(=C)C)C3)c1 | chembl_structures/mol_198983.sdf | IC50 | = | 1,894 | nM | 5.72 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 197 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C(=C)C)C3)c1 | BayesBindMLV1.5/chembl_structures/mol_198983.sdf | measured | 1 | bayesbind::false::val::14 | 5.359369 | 2.7793 | 8.4 | [
224,
255,
255,
255,
0,
8,
0,
0,
57,
0,
0,
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182,
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32,
34,
4,
54,
28,
12,
12,
34,
32,
14... | 2 | 5 | 114.09 | 396.447 | 5 | 3 | 1 | true | true | c1ccc(C2=NOC3(CCNC3)C2)cc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2 | chembl_structures/mol_339800.sdf | IC50 | = | 3,198 | nM | 5.5 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 488 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2 | BayesBindMLV1.5/chembl_structures/mol_339800.sdf | measured | 1 | bayesbind::false::val::15 | 6.021848 | -10,000 | 7 | [
224,
255,
255,
255,
0,
8,
0,
0,
65,
0,
0,
0,
108,
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110,
2,
192,
72,
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146,
88,
9,
0,
60,
0,
14,
80,
48,
70,
44,
20,
... | 0 | 6 | 96.43 | 415.449 | 6 | 4 | 3 | true | true | C(=C1CCc2cc3ccccc3nc21)c1ccco1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
COc1ccc(N2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)cc1 | chembl_structures/mol_254646.sdf | IC50 | = | 6,077 | nM | 5.22 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 314 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | COc1ccc(N2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)cc1 | BayesBindMLV1.5/chembl_structures/mol_254646.sdf | measured | 1 | bayesbind::false::val::16 | 6.023695 | 3.64583 | 8.5 | [
224,
255,
255,
255,
0,
8,
0,
0,
50,
0,
0,
0,
160,
162,
72,
66,
176,
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48,
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80,
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168,
14,
0,
28,
116,
94,
104,
173,
0,
120,
72,
48,
70,
68,
6,
... | 0 | 7 | 79.39 | 465.597 | 6 | 4 | 2 | true | true | O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCN(c2ccccc2)CC1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
CCCCCCNC(=O)c1cc(-c2ccco2)nc2ccccc12 | chembl_structures/mol_163736.sdf | IC50 | = | 5,097 | nM | 5.29 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 48 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CCCCCCNC(=O)c1cc(-c2ccco2)nc2ccccc12 | BayesBindMLV1.5/chembl_structures/mol_163736.sdf | measured | 1 | bayesbind::false::val::17 | 5.439337 | 3.89917 | 7.4 | [
224,
255,
255,
255,
0,
8,
0,
0,
48,
0,
0,
0,
16,
142,
80,
150,
182,
8,
166,
20,
168,
22,
208,
0,
114,
10,
20,
238,
12,
8,
14,
120,
12,
208,
152,
42,
16,
16,
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0,
16,
92,
66,
166,
30,
46,
44,
44,
80,
1,
0,
193,
... | 1 | 3 | 55.13 | 322.408 | 7 | 3 | 3 | true | true | c1coc(-c2ccc3ccccc3n2)c1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
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0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
COc1cc2c(cc1NC(=O)CSc1nc3ccccc3[nH]1)oc1ccccc12 | chembl_structures/mol_166088.sdf | IC50 | = | 17,098 | nM | 4.77 | false | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 130 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | COc1cc2c(cc1NC(=O)CSc1nc3ccccc3[nH]1)oc1ccccc12 | BayesBindMLV1.5/chembl_structures/mol_166088.sdf | measured | 0 | bayesbind::false::val::18 | 5.9363 | 3.76994 | 10.1 | [
224,
255,
255,
255,
0,
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0,
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78,
102,
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34,
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88,
38,
92,
44,
148,
100,
58,
... | 2 | 5 | 80.15 | 403.463 | 5 | 5 | 5 | false | true | O=C(CSc1nc2ccccc2[nH]1)Nc1ccc2c(c1)oc1ccccc12 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
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0.09328079968690872,
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0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCO)NCc1ccco1 | chembl_structures/mol_166147.sdf | IC50 | = | 8,386 | nM | 5.08 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 131 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCO)NCc1ccco1 | BayesBindMLV1.5/chembl_structures/mol_166147.sdf | measured | 1 | bayesbind::false::val::19 | 5.935079 | 5.24159 | 8.8 | [
224,
255,
255,
255,
0,
8,
0,
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59,
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12,
28,
62,
18,
46,
246,
... | 2 | 7 | 97.36 | 415.496 | 7 | 4 | 4 | true | true | O=C(CSc1nc2c(sc3ccccc32)c(=O)[nH]1)NCc1ccco1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
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0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
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0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
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0.09328079968690872,
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0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
Cc1ccc(Cl)cc1NC(=O)CSc1sc2c(O)cc(O)nc2c1C#N | chembl_structures/mol_293019.sdf | IC50 | = | 4,492 | nM | 5.35 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 255 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | Cc1ccc(Cl)cc1NC(=O)CSc1sc2c(O)cc(O)nc2c1C#N | BayesBindMLV1.5/chembl_structures/mol_293019.sdf | measured | 1 | bayesbind::false::val::20 | 6.047646 | 4.53682 | -1,000 | [
224,
255,
255,
255,
0,
8,
0,
0,
56,
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0,
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10,
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116,
238,
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156,
30,
142,
109,
0,
6,
12,
126,
78,
20,
118,... | 3 | 7 | 106.24 | 405.888 | 4 | 3 | 3 | true | true | O=C(CSc1cc2ncccc2s1)Nc1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
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0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
CCc1ccc(NC(=O)C[S+]([O-])CC(=O)NCCCc2ccccc2)cc1 | chembl_structures/mol_319651.sdf | IC50 | = | 7,618 | nM | 5.12 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 271 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CCc1ccc(NC(=O)C[S+]([O-])CC(=O)NCCCc2ccccc2)cc1 | BayesBindMLV1.5/chembl_structures/mol_319651.sdf | measured | 1 | bayesbind::false::val::21 | 5.516572 | 4.36853 | 8.9 | [
224,
255,
255,
255,
0,
8,
0,
0,
43,
0,
0,
0,
82,
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128,
90,
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30,
102,
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20,
20,
126,
92,
86,
74,
196,
229,
2,
110,
6,
88,
32,
112... | 2 | 3 | 81.26 | 386.517 | 10 | 2 | 2 | true | true | O=C(C[SH+]CC(=O)Nc1ccccc1)NCCCc1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
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0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
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0.09328079968690872,
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-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccc(F)cc3Cl)ccc12 | chembl_structures/mol_294471.sdf | IC50 | = | 2,166 | nM | 5.66 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 19 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccc(F)cc3Cl)ccc12 | BayesBindMLV1.5/chembl_structures/mol_294471.sdf | measured | 1 | bayesbind::false::val::22 | 5.974382 | 7.19599 | 9.1 | [
224,
255,
255,
255,
0,
8,
0,
0,
51,
0,
0,
0,
160,
26,
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122,
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44,
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182,
161,
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48,
14,
44,
58,
82,
30,
36,
178,
52,
130,
2... | 1 | 4 | 76.74 | 390.794 | 5 | 3 | 3 | true | true | O=c1ccc2ccc(OCc3ccccc3)cc2o1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
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