{"atc_classifications": [], "availability_type": null, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": 2, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": 0, "helm_notation": null, "inorganic_flag": 0, "max_phase": "2.0", "molecule_chembl_id": "CHEMBL2104250", "molecule_hierarchy": {"active_chembl_id": "CHEMBL2104250", "molecule_chembl_id": "CHEMBL2104250", "parent_chembl_id": "CHEMBL2104250"}, "molecule_properties": {"alogp": "5.67", "aromatic_rings": 3, "full_molformula": "C27H25ClN2O4", "full_mwt": "476.96", "hba": 4, "hbd": 0, "heavy_atoms": 34, "mw_freebase": "476.96", "np_likeness_score": "-0.15", "num_ro5_violations": 1, "psa": "66.92", "qed_weighted": "0.31", "ro3_pass": "N", "rtb": 8}, "molecule_structures": {"canonical_smiles": "CCCCC1(COC(=O)c2ccc(Cl)cc2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O", "molfile": "\n RDKit 2D\n\n 34 37 0 0 0 0 0 0 0 0999 V2000\n 1.8250 0.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5917 1.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2625 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9875 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6375 1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7000 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0750 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1667 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6625 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1167 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0000 -1.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1625 -0.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5958 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4833 -1.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2250 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1625 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5833 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6375 1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1000 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6833 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1583 2.6750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5000 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6625 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7375 2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2292 1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3167 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0208 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5542 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2292 3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3375 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5000 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3375 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2667 3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 4 1 0\n 4 1 1 0\n 5 2 1 0\n 6 3 1 0\n 7 12 1 0\n 8 2 1 0\n 9 1 1 0\n 10 5 2 0\n 11 4 2 0\n 12 6 1 0\n 13 7 1 0\n 14 7 2 0\n 15 3 1 0\n 16 13 2 0\n 17 13 1 0\n 18 19 1 0\n 19 17 2 0\n 20 16 1 0\n 21 18 1 0\n 22 9 1 0\n 23 9 2 0\n 24 8 1 0\n 25 8 2 0\n 26 15 1 0\n 27 26 1 0\n 28 27 1 0\n 29 24 2 0\n 30 25 1 0\n 31 22 2 0\n 32 23 1 0\n 33 32 2 0\n 34 30 2 0\n 3 5 1 0\n 31 33 1 0\n 29 34 1 0\n 20 18 2 0\nM END\n> \nCHEMBL2104250\n\n> \nFECLOBUZONE", "standard_inchi": "InChI=1S/C27H25ClN2O4/c1-2-3-18-27(19-34-24(31)20-14-16-21(28)17-15-20)25(32)29(22-10-6-4-7-11-22)30(26(27)33)23-12-8-5-9-13-23/h4-17H,2-3,18-19H2,1H3", "standard_inchi_key": "OZKQTMYKYQGCME-UHFFFAOYSA-N"}, "molecule_synonyms": [{"molecule_synonym": "AE-9", "syn_type": "RESEARCH_CODE", "synonyms": "AE-9"}, {"molecule_synonym": "Feclobuzona", "syn_type": "INN_SPANISH", "synonyms": "FECLOBUZONA"}, {"molecule_synonym": "Feclobuzone", "syn_type": "INN", "synonyms": "FECLOBUZONE"}], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": 0, "parenteral": false, "polymer_flag": 0, "pref_name": "FECLOBUZONE", "prodrug": 0, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": "-buzone", "usan_stem_definition": "anti-inflammatory analgesics (phenylbutazone type)", "usan_substem": "-buzone", "usan_year": null, "veterinary": 0, "withdrawn_flag": false}