{"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": "CHEMBL3774448", "molecule_hierarchy": {"active_chembl_id": "CHEMBL3774448", "molecule_chembl_id": "CHEMBL3774448", "parent_chembl_id": "CHEMBL3774448"}, "molecule_properties": {"alogp": "2.72", "aromatic_rings": 2, "full_molformula": "C13H8N2OS2", "full_mwt": "272.35", "hba": 4, "hbd": 1, "heavy_atoms": 18, "mw_freebase": "272.35", "np_likeness_score": "-1.79", "num_ro5_violations": 0, "psa": "41.99", "qed_weighted": "0.64", "ro3_pass": "N", "rtb": 1}, "molecule_structures": {"canonical_smiles": "O=C1NC(=S)S/C1=C\\c1ccc2ncccc2c1", "molfile": "\n     RDKit          2D\n\n 18 20  0  0  0  0  0  0  0  0999 V2000\n   -6.5644    1.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -7.5644    0.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -6.8101   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.3439   -0.7368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.2109    0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.9122    1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -7.2946   -2.1514    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   -6.8108    2.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  1  0\n  2  3  1  0\n  3  4  1  0\n  4  5  1  0\n  1  5  1  0\n  7  8  1  0\n  8  9  2  0\n  9 10  1  0\n 14 10  2  0\n 13  7  2  0\n  6  8  1  0\n  5  6  2  0\n  3 11  2  0\n  1 12  2  0\n 13 14  1  0\n 14 15  1  0\n 15 16  2  0\n 16 17  1  0\n 17 18  2  0\n 18 13  1  0\nM  END\n> <chembl_id>\nCHEMBL3774448\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C13H8N2OS2/c16-12-11(18-13(17)15-12)7-8-3-4-10-9(6-8)2-1-5-14-10/h1-7H,(H,15,16,17)/b11-7-", "standard_inchi_key": "ZFGAUFCQRUSRCF-XFFZJAGNSA-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}