{"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": "CHEMBL1461057", "molecule_hierarchy": {"active_chembl_id": "CHEMBL1461057", "molecule_chembl_id": "CHEMBL1461057", "parent_chembl_id": "CHEMBL1461057"}, "molecule_properties": {"alogp": "2.11", "aromatic_rings": 3, "full_molformula": "C24H23N3O6", "full_mwt": "449.46", "hba": 7, "hbd": 1, "heavy_atoms": 33, "mw_freebase": "449.46", "np_likeness_score": "-1.59", "num_ro5_violations": 0, "psa": "106.94", "qed_weighted": "0.35", "ro3_pass": "N", "rtb": 6}, "molecule_structures": {"canonical_smiles": "COC(=O)c1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1", "molfile": "\n RDKit 2D\n\n 33 36 0 0 0 0 0 0 0 0999 V2000\n 0.1771 -1.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2812 -2.6238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3431 2.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7713 4.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2963 -4.9047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3582 -3.9485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2391 0.8934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3431 -1.6677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2812 3.0757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0237 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2391 -0.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0237 0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7541 0.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9841 -1.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7381 -0.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7381 1.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9841 1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5361 -1.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5361 2.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4526 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4526 0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8952 -2.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7021 -2.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6402 -3.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9992 -3.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8332 3.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4742 3.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2542 -2.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1922 -3.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5513 -4.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5783 4.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2193 4.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8483 -5.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 14 2 0\n 2 18 2 0\n 3 19 2 0\n 4 31 1 0\n 4 32 1 0\n 5 30 1 0\n 5 33 1 0\n 6 30 2 0\n 7 12 1 0\n 7 13 1 0\n 7 17 1 0\n 8 18 1 0\n 8 22 1 0\n 9 19 1 0\n 9 26 1 0\n 9 27 1 0\n 10 11 1 0\n 10 12 1 0\n 10 15 2 0\n 11 13 2 0\n 11 14 1 0\n 12 16 2 0\n 14 18 1 0\n 15 20 1 0\n 16 21 1 0\n 17 19 1 0\n 20 21 2 0\n 22 23 2 0\n 22 24 1 0\n 23 28 1 0\n 24 29 2 0\n 25 28 2 0\n 25 29 1 0\n 25 30 1 0\n 26 31 1 0\n 27 32 1 0\nM END\n> \nCHEMBL1461057\n\n> \nNone", "standard_inchi": "InChI=1S/C24H23N3O6/c1-32-24(31)16-6-8-17(9-7-16)25-23(30)22(29)19-14-27(20-5-3-2-4-18(19)20)15-21(28)26-10-12-33-13-11-26/h2-9,14H,10-13,15H2,1H3,(H,25,30)", "standard_inchi_key": "LLCNHKRTZDKXIJ-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}