{"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": "CHEMBL3190469", "molecule_hierarchy": {"active_chembl_id": "CHEMBL3190469", "molecule_chembl_id": "CHEMBL3190469", "parent_chembl_id": "CHEMBL3190469"}, "molecule_properties": {"alogp": "2.97", "aromatic_rings": 2, "full_molformula": "C17H14N2O3S", "full_mwt": "326.38", "hba": 4, "hbd": 0, "heavy_atoms": 23, "mw_freebase": "326.38", "np_likeness_score": "-1.25", "num_ro5_violations": 0, "psa": "58.97", "qed_weighted": "0.87", "ro3_pass": "N", "rtb": 3}, "molecule_structures": {"canonical_smiles": "COc1ccccc1N1C(=O)CS/C1=N\\C(=O)c1ccccc1", "molfile": "\n     RDKit          2D\n\n 23 25  0  0  0  0  0  0  0  0999 V2000\n    0.7536   -5.2860    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3518   -3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6003   -1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5189   -5.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000   -3.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6364   -3.3855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2149   -3.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2122   -3.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.7464   -5.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7596   -4.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1836   -3.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3076   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4819   -2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7298   -4.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9042   -1.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6387   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.0281   -2.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1  7  1  0\n  1 11  1  0\n  2  9  2  0\n  3 10  1  0\n  3 22  1  0\n  4 13  2  0\n  5  7  1  0\n  5  8  1  0\n  5  9  1  0\n  6  7  2  0\n  6 13  1  0\n  8 10  1  0\n  8 12  2  0\n  9 11  1  0\n 10 14  2  0\n 12 16  1  0\n 13 15  1  0\n 14 17  1  0\n 15 18  2  0\n 15 19  1  0\n 16 17  2  0\n 18 20  1  0\n 19 21  2  0\n 20 23  2  0\n 21 23  1  0\nM  END\n> <chembl_id>\nCHEMBL3190469\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C17H14N2O3S/c1-22-14-10-6-5-9-13(14)19-15(20)11-23-17(19)18-16(21)12-7-3-2-4-8-12/h2-10H,11H2,1H3/b18-17-", "standard_inchi_key": "YTUQPACSDNTSNR-ZCXUNETKSA-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}