{"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": "CHEMBL1532427", "molecule_hierarchy": {"active_chembl_id": "CHEMBL1532427", "molecule_chembl_id": "CHEMBL1532427", "parent_chembl_id": "CHEMBL1532427"}, "molecule_properties": {"alogp": "2.73", "aromatic_rings": 2, "full_molformula": "C16H17NO5S2", "full_mwt": "367.45", "hba": 6, "hbd": 1, "heavy_atoms": 24, "mw_freebase": "367.45", "np_likeness_score": "-2.11", "num_ro5_violations": 0, "psa": "89.54", "qed_weighted": "0.76", "ro3_pass": "N", "rtb": 7}, "molecule_structures": {"canonical_smiles": "CCOC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccccc1", "molfile": "\n     RDKit          2D\n\n 24 25  0  0  0  0  0  0  0  0999 V2000\n    1.5645   -0.9741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2230   -2.2070    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1520   -1.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9770   -0.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4489    0.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8466    0.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7079   -2.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4223   -0.9741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8905   -1.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1368   -1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8500   -0.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0620   -0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2789   -1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4425   -1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7079   -1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0300   -2.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9934   -0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.1355   -0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8500    0.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.5790   -0.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.1355    0.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.5790    0.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6204    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4051    1.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1  3  2  0\n  1  4  2  0\n  1 11  1  0\n  1 13  1  0\n  2 10  1  0\n  2 16  1  0\n  5 12  1  0\n  5 23  1  0\n  6 12  2  0\n  7 15  2  0\n  8 10  1  0\n  8 15  1  0\n  9 10  2  0\n  9 12  1  0\n  9 14  1  0\n 11 18  2  0\n 11 19  1  0\n 13 17  1  0\n 14 16  2  0\n 15 17  1  0\n 18 20  1  0\n 19 21  2  0\n 20 22  2  0\n 21 22  1  0\n 23 24  1  0\nM  END\n> <chembl_id>\nCHEMBL1532427\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C16H17NO5S2/c1-2-22-16(19)13-8-10-23-15(13)17-14(18)9-11-24(20,21)12-6-4-3-5-7-12/h3-8,10H,2,9,11H2,1H3,(H,17,18)", "standard_inchi_key": "QCUWKGDFUQJZJX-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}