{"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": "CHEMBL4924410", "molecule_hierarchy": {"active_chembl_id": "CHEMBL4924410", "molecule_chembl_id": "CHEMBL4924410", "parent_chembl_id": "CHEMBL4924410"}, "molecule_properties": {"alogp": "1.29", "aromatic_rings": 2, "full_molformula": "C16H15N3O4S", "full_mwt": "345.38", "hba": 6, "hbd": 0, "heavy_atoms": 24, "mw_freebase": "345.38", "np_likeness_score": "-1.51", "num_ro5_violations": 0, "psa": "71.97", "qed_weighted": "0.84", "ro3_pass": "N", "rtb": 3}, "molecule_structures": {"canonical_smiles": "O=C(Cc1ccc2c(c1)OCO2)N1CCN(c2nccs2)C(=O)C1", "molfile": "Compound 83108\n     RDKit          2D\n\n 24 27  0  0  0  0  0  0  0  0999 V2000\n    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1654   -1.4770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4533    0.3190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1934   -2.0796   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.4770   -2.2096   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1859   -0.9689   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.7885   -1.4533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.4888   -3.6983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.8003    0.0591   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.1001   -2.1859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.8003   -4.4309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.1119   -3.6747   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.4235   -4.4073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.4353   -5.8961   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -6.7350   -3.6511   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -8.0466   -4.3837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -9.3581   -3.6275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -8.0584   -5.8725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  -10.6697   -4.3600   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -9.3699   -6.6050   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  -12.1112   -3.8874   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n  -10.6815   -5.8488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  -13.0092   -5.0926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  -12.1230   -6.2978   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  1  0\n  1  3  1  0\n  2  4  2  0\n  2  5  1  0\n  3  6  2  0\n  5  7  1  0\n  5  8  1  0\n  7  9  2  0\n  7 10  1  0\n  8 11  1  0\n 10 12  1  0\n 12 13  1  0\n 13 14  2  0\n 13 15  1  0\n 15 16  1  0\n 16 17  2  0\n 16 18  1  0\n 17 19  1  0\n 18 20  2  0\n 19 21  1  0\n 19 22  2  0\n 21 23  1  0\n 22 24  1  0\n  4  6  1  0\n 11 12  1  0\n 20 22  1  0\n 23 24  1  0\nM  END\n> <chembl_id>\nCHEMBL4924410\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C16H15N3O4S/c20-14(8-11-1-2-12-13(7-11)23-10-22-12)18-4-5-19(15(21)9-18)16-17-3-6-24-16/h1-3,6-7H,4-5,8-10H2", "standard_inchi_key": "KHQUUZOXJQUXHO-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": "Unknown", "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}