{"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": "CHEMBL4906455", "molecule_hierarchy": {"active_chembl_id": "CHEMBL4906455", "molecule_chembl_id": "CHEMBL4906455", "parent_chembl_id": "CHEMBL4906455"}, "molecule_properties": {"alogp": "1.94", "aromatic_rings": 2, "full_molformula": "C13H11NO4", "full_mwt": "245.23", "hba": 4, "hbd": 1, "heavy_atoms": 18, "mw_freebase": "245.23", "np_likeness_score": "-1.35", "num_ro5_violations": 0, "psa": "60.70", "qed_weighted": "0.90", "ro3_pass": "N", "rtb": 3}, "molecule_structures": {"canonical_smiles": "O=C(NCc1ccco1)c1ccc2c(c1)OCO2", "molfile": "Compound 12090\n     RDKit          2D\n\n 18 20  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   -1.3066    0.7534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6132    0.0235   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3184    2.2601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.9198    0.7769   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0353    3.0134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6250    3.0134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.2264    0.0471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0471    4.5201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6367    4.5201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -6.6036    0.6710   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.3912   -1.4243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.0476    5.5324   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3537    5.2735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -7.6159   -0.4238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -6.8626   -1.7186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4238    6.9097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.0594    6.7449   -0.0000 O   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  1  0\n  6  9  1  0\n  7 10  2  0\n  8 11  1  0\n  8 12  2  0\n  9 13  1  0\n  9 14  2  0\n 11 15  1  0\n 12 16  1  0\n 13 17  1  0\n 14 18  1  0\n 10 14  1  0\n 15 16  2  0\n 17 18  1  0\nM  END\n> <chembl_id>\nCHEMBL4906455\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C13H11NO4/c15-13(14-7-10-2-1-5-16-10)9-3-4-11-12(6-9)18-8-17-11/h1-6H,7-8H2,(H,14,15)", "standard_inchi_key": "AHFZNYQQOYJWQD-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}