{"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": "CHEMBL5014094", "molecule_hierarchy": {"active_chembl_id": "CHEMBL5014094", "molecule_chembl_id": "CHEMBL5014094", "parent_chembl_id": "CHEMBL5014094"}, "molecule_properties": {"alogp": "2.11", "aromatic_rings": 2, "full_molformula": "C13H13N3O3", "full_mwt": "259.26", "hba": 5, "hbd": 1, "heavy_atoms": 19, "mw_freebase": "259.26", "np_likeness_score": "-2.16", "num_ro5_violations": 0, "psa": "77.25", "qed_weighted": "0.89", "ro3_pass": "N", "rtb": 5}, "molecule_structures": {"canonical_smiles": "O=C(Nc1ccon1)c1ccnc(OCC2CC2)c1", "molfile": "Compound 25031\n     RDKit          2D\n\n 19 21  0  0  0  0  0  0  0  0999 V2000\n    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3104   -0.7438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6209    0.0118   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3223   -2.2313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.9313   -0.7320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6327   -2.9751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0354   -2.9751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.3126   -0.1063   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.0966   -2.2077   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6445   -4.4626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0472   -4.4626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -6.3279   -1.2042   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.5724   -2.5028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.9550   -5.2064   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3577   -5.1946   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.2654   -4.4508   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -6.5759   -5.1946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -8.0870   -5.1828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -7.3314   -6.4814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  2  0\n  2  3  1  0\n  2  4  1  0\n  3  5  1  0\n  4  6  2  0\n  4  7  1  0\n  5  8  2  0\n  5  9  1  0\n  6 10  1  0\n  7 11  2  0\n  8 12  1  0\n  9 13  2  0\n 10 14  1  0\n 10 15  2  0\n 14 16  1  0\n 16 17  1  0\n 17 18  1  0\n 17 19  1  0\n 11 15  1  0\n 12 13  1  0\n 18 19  1  0\nM  END\n> <chembl_id>\nCHEMBL5014094\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C13H13N3O3/c17-13(15-11-4-6-19-16-11)10-3-5-14-12(7-10)18-8-9-1-2-9/h3-7,9H,1-2,8H2,(H,15,16,17)", "standard_inchi_key": "LSAJHXFHBFRKCE-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}