{"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": "CHEMBL1958384", "molecule_hierarchy": {"active_chembl_id": "CHEMBL1958384", "molecule_chembl_id": "CHEMBL1958384", "parent_chembl_id": "CHEMBL1958384"}, "molecule_properties": {"alogp": "1.86", "aromatic_rings": 1, "full_molformula": "C13H13NO4S", "full_mwt": "279.32", "hba": 4, "hbd": 1, "heavy_atoms": 19, "mw_freebase": "279.32", "np_likeness_score": "-0.29", "num_ro5_violations": 0, "psa": "95.23", "qed_weighted": "0.85", "ro3_pass": "N", "rtb": 4}, "molecule_structures": {"canonical_smiles": "CC(C)(C(=O)O)c1ccc(S(=O)(=O)/C=C/C#N)cc1", "molfile": "\n     RDKit          2D\n\n 19 19  0  0  0  0  0  0  0  0999 V2000\n    1.8095   -5.5394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2193   -4.8234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3943   -4.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.0466   -7.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.4596   -7.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.6346   -7.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.3306   -5.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.3318   -6.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.3830   -7.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.0995   -6.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.0966   -5.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.3812   -5.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5255   -5.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.2385   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.9545   -5.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6714   -6.3514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.7607   -6.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.7612   -5.9590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.4766   -7.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  2  0\n  1  3  2  0\n 12  7  1  0\n  4  6  1  0\n 11  1  1  0\n  8  9  1  0\n  1 13  1  0\n 13 14  2  0\n  9 10  2  0\n 14 15  1  0\n  5  4  1  0\n 15 16  3  0\n  8  4  1  0\n 10 11  1  0\n  4 17  1  0\n  7  8  2  0\n 11 12  2  0\n 17 18  1  0\n 17 19  2  0\nM  END\n> <chembl_id>\nCHEMBL1958384\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C13H13NO4S/c1-13(2,12(15)16)10-4-6-11(7-5-10)19(17,18)9-3-8-14/h3-7,9H,1-2H3,(H,15,16)/b9-3+", "standard_inchi_key": "KXIUDNVQBXMHAA-YCRREMRBSA-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}