{"atc_classifications": [], "availability_type": -1, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": null, "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL2094755", "molecule_hierarchy": {"active_chembl_id": "CHEMBL2094755", "molecule_chembl_id": "CHEMBL2094755", "parent_chembl_id": "CHEMBL2094755"}, "molecule_properties": {"alogp": "4.33", "aromatic_rings": 3, "full_molformula": "C17H15N3OS2", "full_mwt": "341.46", "hba": 5, "hbd": 1, "heavy_atoms": 23, "mw_freebase": "341.46", "np_likeness_score": "-2.30", "num_ro5_violations": 0, "psa": "54.88", "qed_weighted": "0.68", "ro3_pass": "N", "rtb": 6}, "molecule_structures": {"canonical_smiles": "O=C(CCSc1ccccc1)Nc1nc(-c2ccccn2)cs1", "molfile": "\n     RDKit          2D\n\n 23 25  0  0  0  0  0  0  0  0999 V2000\n    7.9735   -6.5514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7874   -6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4851   -5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4961   -6.7477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7492   -5.4884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9591   -5.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2431   -6.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6519   -5.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1779   -6.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   10.9326   -6.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2718   -5.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   12.3691   -6.8387    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   11.6508   -6.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.0873   -6.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3399   -6.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3311   -5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.1304   -5.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.8055   -6.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0000   -5.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4884   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.8582   -5.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.5237   -6.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.5668   -5.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  2  0\n  3  1  1  0\n  4  2  1  0\n  5  2  1  0\n  6  3  2  0\n  7  4  1  0\n  8  3  1  0\n  9  8  2  0\n 10  7  1  0\n 11  7  2  0\n 12 13  1  0\n 13 10  1  0\n 14 12  1  0\n 15  9  1  0\n 16  8  1  0\n 17 14  1  0\n 18 14  2  0\n 19 20  1  0\n 20 16  2  0\n 21 17  2  0\n 22 18  1  0\n 23 22  2  0\n  5  6  1  0\n 19 15  2  0\n 21 23  1  0\nM  END\n> <chembl_id>\nCHEMBL2094755\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C17H15N3OS2/c21-16(9-11-22-13-6-2-1-3-7-13)20-17-19-15(12-23-17)14-8-4-5-10-18-14/h1-8,10,12H,9,11H2,(H,19,20,21)", "standard_inchi_key": "RBNWPHSYWNJGBC-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "veterinary": -1, "withdrawn_flag": false}