{"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": "CHEMBL1577737", "molecule_hierarchy": {"active_chembl_id": "CHEMBL1577737", "molecule_chembl_id": "CHEMBL1577737", "parent_chembl_id": "CHEMBL1577737"}, "molecule_properties": {"alogp": "2.98", "aromatic_rings": 2, "full_molformula": "C13H13N3O4", "full_mwt": "275.26", "hba": 6, "hbd": 1, "heavy_atoms": 20, "mw_freebase": "275.26", "np_likeness_score": "-1.63", "num_ro5_violations": 0, "psa": "90.43", "qed_weighted": "0.67", "ro3_pass": "N", "rtb": 5}, "molecule_structures": {"canonical_smiles": "COc1cccc(N/C=C/c2onc(C)c2[N+](=O)[O-])c1", "molfile": "\n     RDKit          2D\n\n 20 21  0  0  0  0  0  0  0  0999 V2000\n   -1.2815   -3.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.0141   -3.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.5725   -2.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.1945    1.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.4010   -3.4118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.5364   -4.4514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2345   -1.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6164   -3.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.9489   -3.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3614   -4.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.9489   -2.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.5200   -0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2345   -1.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.8464   -5.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.1945    0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.5200    0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.1945   -1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9089    0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9089   -0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.5200    1.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1  6  1  0\n  1  9  1  0\n  2  5  1  0\n  3  5  2  0\n  4 15  1  0\n  4 20  1  0\n  5  8  1  0\n  6 10  2  0\n  7 12  1  0\n  7 13  1  0\n  8  9  2  0\n  8 10  1  0\n  9 11  1  0\n 10 14  1  0\n 11 13  2  0\n 12 16  2  0\n 12 17  1  0\n 15 16  1  0\n 15 18  2  0\n 17 19  2  0\n 18 19  1  0\nM  CHG  2   2  -1   5   1\nM  END\n> <chembl_id>\nCHEMBL1577737\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C13H13N3O4/c1-9-13(16(17)18)12(20-15-9)6-7-14-10-4-3-5-11(8-10)19-2/h3-8,14H,1-2H3/b7-6+", "standard_inchi_key": "PHDPDISOBZPHKI-VOTSOKGWSA-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}