{"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": "CHEMBL4581725", "molecule_hierarchy": {"active_chembl_id": "CHEMBL4581725", "molecule_chembl_id": "CHEMBL4581725", "parent_chembl_id": "CHEMBL4581725"}, "molecule_properties": {"alogp": "-1.16", "aromatic_rings": 0, "full_molformula": "C5H12N2O2", "full_mwt": "132.16", "hba": 3, "hbd": 2, "heavy_atoms": 9, "mw_freebase": "132.16", "np_likeness_score": "0.72", "num_ro5_violations": 0, "psa": "78.34", "qed_weighted": "0.51", "ro3_pass": "N", "rtb": 4}, "molecule_structures": {"canonical_smiles": "COC(CN)CC(N)=O", "molfile": "\n     RDKit          2D\n\n  9  8  0  0  0  0  0  0  0  0999 V2000\n   -2.0656    3.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.0676    2.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2026    1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.3356    2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5294    1.8298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2046    0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.3396    0.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.3416   -0.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5274    0.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  1  0\n  2  3  1  0\n  3  4  1  0\n  4  5  1  0\n  3  6  1  0\n  6  7  1  0\n  7  8  1  0\n  7  9  2  0\nM  END\n> <chembl_id>\nCHEMBL4581725\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C5H12N2O2/c1-9-4(3-6)2-5(7)8/h4H,2-3,6H2,1H3,(H2,7,8)", "standard_inchi_key": "AEBUFXQFNREKLG-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}