{"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": "CHEMBL1418025", "molecule_hierarchy": {"active_chembl_id": "CHEMBL1418025", "molecule_chembl_id": "CHEMBL1418025", "parent_chembl_id": "CHEMBL1418025"}, "molecule_properties": {"alogp": "2.19", "aromatic_rings": 2, "full_molformula": "C14H16N2O5S2", "full_mwt": "356.43", "hba": 6, "hbd": 1, "heavy_atoms": 23, "mw_freebase": "356.43", "np_likeness_score": "-1.60", "num_ro5_violations": 0, "psa": "84.94", "qed_weighted": "0.86", "ro3_pass": "N", "rtb": 6}, "molecule_structures": {"canonical_smiles": "COc1ccc(NC(=O)c2sccc2OS(=O)(=O)N(C)C)cc1", "molfile": "\n     RDKit          2D\n\n 23 24  0  0  0  0  0  0  0  0999 V2000\n   -0.2170    0.9950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3440   -1.5120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.9315    0.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.6295    1.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.1955    0.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.5551    0.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -6.1352   -0.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4974    1.4075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.9967   -1.0245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.9315   -0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.5990   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3836   -0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.2641   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.5190   -1.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.7813   -0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.3944   -1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.9528    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.3505   -0.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2119    0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4974    2.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.1790   -1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.7374    0.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -6.7482   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1  3  1  0\n  1  4  2  0\n  1  5  2  0\n  1  8  1  0\n  2 11  1  0\n  2 14  1  0\n  3 10  1  0\n  6 12  2  0\n  7 18  1  0\n  7 23  1  0\n  8 19  1  0\n  8 20  1  0\n  9 12  1  0\n  9 15  1  0\n 10 11  2  0\n 10 13  1  0\n 11 12  1  0\n 13 14  2  0\n 15 16  2  0\n 15 17  1  0\n 16 21  1  0\n 17 22  2  0\n 18 21  2  0\n 18 22  1  0\nM  END\n> <chembl_id>\nCHEMBL1418025\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C14H16N2O5S2/c1-16(2)23(18,19)21-12-8-9-22-13(12)14(17)15-10-4-6-11(20-3)7-5-10/h4-9H,1-3H3,(H,15,17)", "standard_inchi_key": "SKRKGYTZWLSANH-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}