{"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": "CHEMBL1875183", "molecule_hierarchy": {"active_chembl_id": "CHEMBL1875183", "molecule_chembl_id": "CHEMBL1875183", "parent_chembl_id": "CHEMBL1875183"}, "molecule_properties": {"alogp": "2.11", "aromatic_rings": 2, "full_molformula": "C20H26N2O6", "full_mwt": "390.44", "hba": 7, "hbd": 1, "heavy_atoms": 28, "mw_freebase": "390.44", "np_likeness_score": "-1.42", "num_ro5_violations": 0, "psa": "82.40", "qed_weighted": "0.74", "ro3_pass": "N", "rtb": 8}, "molecule_structures": {"canonical_smiles": "COc1cc(C(=O)NCC(c2ccco2)N2CCOCC2)cc(OC)c1OC", "molfile": "\n RDKit 2D\n\n 28 30 0 0 0 0 0 0 0 0999 V2000\n -4.2740 2.5403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2740 0.8903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8451 3.3653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3947 2.6128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4162 0.0653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8707 0.0653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4417 0.8903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7017 1.3028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1306 1.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5596 2.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5596 1.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8451 2.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7273 1.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8451 0.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1306 2.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4162 0.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7273 2.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0128 0.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0598 2.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4417 0.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1562 1.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1398 3.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3148 3.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1562 -0.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8707 0.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9885 2.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2740 0.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1306 3.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 10 1 0\n 1 26 1 0\n 2 11 1 0\n 2 27 1 0\n 3 12 1 0\n 3 28 1 0\n 4 17 1 0\n 4 22 1 0\n 5 16 2 0\n 6 24 1 0\n 6 25 1 0\n 7 13 1 0\n 7 20 1 0\n 7 21 1 0\n 8 16 1 0\n 8 18 1 0\n 9 14 2 0\n 9 15 1 0\n 9 16 1 0\n 10 11 2 0\n 10 12 1 0\n 11 14 1 0\n 12 15 2 0\n 13 17 1 0\n 13 18 1 0\n 17 19 2 0\n 19 23 1 0\n 20 24 1 0\n 21 25 1 0\n 22 23 2 0\nM END\n> \nCHEMBL1875183\n\n> \nNone", "standard_inchi": "InChI=1S/C20H26N2O6/c1-24-17-11-14(12-18(25-2)19(17)26-3)20(23)21-13-15(16-5-4-8-28-16)22-6-9-27-10-7-22/h4-5,8,11-12,15H,6-7,9-10,13H2,1-3H3,(H,21,23)", "standard_inchi_key": "PKVQFVMPBJFYCX-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}