{"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": "CHEMBL87665", "molecule_hierarchy": {"active_chembl_id": "CHEMBL87665", "molecule_chembl_id": "CHEMBL87665", "parent_chembl_id": "CHEMBL87665"}, "molecule_properties": {"alogp": "1.67", "aromatic_rings": 1, "full_molformula": "C15H20N2O4S", "full_mwt": "324.40", "hba": 4, "hbd": 1, "heavy_atoms": 22, "mw_freebase": "324.40", "np_likeness_score": "-0.78", "num_ro5_violations": 0, "psa": "81.70", "qed_weighted": "0.81", "ro3_pass": "N", "rtb": 6}, "molecule_structures": {"canonical_smiles": "CCC[S+]([O-])c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1", "molfile": "\n     RDKit          2D\n\n 22 23  0  0  1  0  0  0  0  0999 V2000\n    7.6384   -5.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.3037   -4.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4564   -5.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4169   -2.9861    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    6.5783   -4.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.6339   -4.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9085   -4.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2203   -6.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1324   -3.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.8100   -4.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0609   -4.6255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4163   -2.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.8959   -3.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8634   -4.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.5748   -3.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1330   -4.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8444   -2.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.3880   -4.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6970   -3.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.4829   -4.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9772   -2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2623   -3.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  3  1  1  0\n  4  9  1  0\n  5  2  1  0\n  6  3  1  0\n  7  2  1  0\n  8  1  2  0\n  9 17  1  0\n 10 11  1  0\n 11 18  1  0\n 12  4  1  0\n 13 10  2  0\n 14  5  2  0\n 15  5  1  0\n 16 14  1  0\n 17 15  2  0\n  6 18  1  6\n 19  4  1  0\n 20 10  1  0\n 21 19  1  0\n 22 21  1  0\n  7  6  1  0\n 16  9  2  0\nM  CHG  2   4   1  12  -1\nM  END\n> <chembl_id>\nCHEMBL87665\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C15H20N2O4S/c1-3-8-22(20)14-6-4-12(5-7-14)17-10-13(21-15(17)19)9-16-11(2)18/h4-7,13H,3,8-10H2,1-2H3,(H,16,18)/t13-,22?/m0/s1", "standard_inchi_key": "ALWMLTKBLUFEAH-JHAYDQECSA-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}