{"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": "CHEMBL1617549", "molecule_hierarchy": null, "molecule_properties": {"alogp": "3.05", "aromatic_rings": 2, "full_molformula": "C23H32N2O5", "full_mwt": "416.52", "hba": 7, "hbd": 0, "heavy_atoms": 30, "mw_freebase": "416.52", "np_likeness_score": "-0.57", "num_ro5_violations": 0, "psa": "52.63", "qed_weighted": "0.62", "ro3_pass": "N", "rtb": 9}, "molecule_structures": {"canonical_smiles": "COc1cccc(CN2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)c1OC", "molfile": "\n RDKit 2D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n -1.7385 3.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3096 4.0838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7385 1.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1193 -3.3413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3096 -4.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1193 0.7837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1193 -0.8663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0241 2.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3096 3.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0241 2.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4049 2.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4049 2.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3096 1.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4049 -2.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4049 -2.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1193 1.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3096 -3.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1193 -1.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8338 0.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4049 0.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3096 -1.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8338 -0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4049 -0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0241 -2.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0241 -2.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4530 2.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4049 4.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7385 0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1193 -4.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4049 -4.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 8 1 0\n 1 26 1 0\n 2 9 1 0\n 2 27 1 0\n 3 10 1 0\n 3 28 1 0\n 4 15 1 0\n 4 29 1 0\n 5 17 1 0\n 5 30 1 0\n 6 16 1 0\n 6 19 1 0\n 6 20 1 0\n 7 18 1 0\n 7 22 1 0\n 7 23 1 0\n 8 9 2 0\n 8 10 1 0\n 9 12 1 0\n 10 13 2 0\n 11 12 2 0\n 11 13 1 0\n 11 16 1 0\n 14 15 2 0\n 14 18 1 0\n 14 21 1 0\n 15 17 1 0\n 17 24 2 0\n 19 22 1 0\n 20 23 1 0\n 21 25 2 0\n 24 25 1 0\nM END\n> \nCHEMBL1617549\n\n> \nNone", "standard_inchi": "InChI=1S/C23H32N2O5/c1-26-19-8-6-7-18(22(19)29-4)16-25-11-9-24(10-12-25)15-17-13-20(27-2)23(30-5)21(14-17)28-3/h6-8,13-14H,9-12,15-16H2,1-5H3", "standard_inchi_key": "OJNBWCGDUWDYIZ-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}