{"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": "CHEMBL1351657", "molecule_hierarchy": {"active_chembl_id": "CHEMBL1351657", "molecule_chembl_id": "CHEMBL1351657", "parent_chembl_id": "CHEMBL1351657"}, "molecule_properties": {"alogp": "3.55", "aromatic_rings": 2, "full_molformula": "C17H17NO3", "full_mwt": "283.33", "hba": 3, "hbd": 1, "heavy_atoms": 21, "mw_freebase": "283.33", "np_likeness_score": "-0.96", "num_ro5_violations": 0, "psa": "47.56", "qed_weighted": "0.93", "ro3_pass": "N", "rtb": 4}, "molecule_structures": {"canonical_smiles": "CC(CC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1", "molfile": "\n     RDKit          2D\n\n 21 23  0  0  0  0  0  0  0  0999 V2000\n   -5.2442    1.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.2442    2.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.6017    2.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3161    1.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.4595    1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.4595    2.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.0306    1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.7451    1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.7451    2.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.0306    2.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.7291    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.6017    1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1727    1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.8872    1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5418    1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2562    1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5418    0.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1727    2.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9707    1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2562    0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9707    0.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1  5  1  0\n  1 11  1  0\n  2  6  1  0\n  2 11  1  0\n  3 12  2  0\n  4  7  1  0\n  4 12  1  0\n  5  6  1  0\n  5  8  2  0\n  6  9  2  0\n  7  8  1  0\n  7 10  2  0\n  9 10  1  0\n 12 14  1  0\n 13 14  1  0\n 13 15  1  0\n 13 18  1  0\n 15 16  2  0\n 15 17  1  0\n 16 19  1  0\n 17 20  2  0\n 19 21  2  0\n 20 21  1  0\nM  END\n> <chembl_id>\nCHEMBL1351657\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C17H17NO3/c1-12(13-5-3-2-4-6-13)9-17(19)18-14-7-8-15-16(10-14)21-11-20-15/h2-8,10,12H,9,11H2,1H3,(H,18,19)", "standard_inchi_key": "FMCHFLYTLWZHQN-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}