{"atc_classifications": ["D05BB02"], "availability_type": 1, "biotherapeutic": null, "black_box_warning": 1, "chemical_probe": 0, "chirality": 2, "cross_references": [{"xref_id": "acitretin", "xref_name": "acitretin", "xref_src": "DailyMed"}], "dosed_ingredient": true, "first_approval": 1996, "first_in_class": 0, "helm_notation": null, "inorganic_flag": 0, "max_phase": "4.0", "molecule_chembl_id": "CHEMBL1131", "molecule_hierarchy": {"active_chembl_id": "CHEMBL1131", "molecule_chembl_id": "CHEMBL1131", "parent_chembl_id": "CHEMBL1131"}, "molecule_properties": {"alogp": "5.17", "aromatic_rings": 1, "full_molformula": "C21H26O3", "full_mwt": "326.44", "hba": 2, "hbd": 1, "heavy_atoms": 24, "mw_freebase": "326.44", "np_likeness_score": "1.38", "num_ro5_violations": 1, "psa": "46.53", "qed_weighted": "0.58", "ro3_pass": "N", "rtb": 6}, "molecule_structures": {"canonical_smiles": "COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C", "molfile": "\n     RDKit          2D\n\n 24 24  0  0  0  0  0  0  0  0999 V2000\n    3.2625   -4.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6417   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8875   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0167   -4.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0167   -5.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.2625   -5.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6417   -5.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4792   -4.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1667   -4.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7667   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3167   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5500   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1042   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9292   -4.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7167   -4.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7667   -3.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4000   -5.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.3792   -4.8167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6417   -3.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8875   -5.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5500   -3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1125   -3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7667   -5.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  3  1  1  0\n  4  2  2  0\n  5  7  2  0\n  6  1  2  0\n  7  6  1  0\n  8  3  2  0\n  9 12  2  0\n 10  9  1  0\n 11 15  1  0\n 12 14  1  0\n 13  8  1  0\n 14 11  2  0\n 15 13  2  0\n 16 10  2  0\n 17  5  1  0\n 18 10  1  0\n 19  2  1  0\n 20  4  1  0\n 21  6  1  0\n 22 12  1  0\n 23 13  1  0\n 24 17  1  0\n  5  4  1  0\nM  END\n> <chembl_id>\nCHEMBL1131\n\n> <chembl_pref_name>\nACITRETIN", "standard_inchi": "InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+", "standard_inchi_key": "IHUNBGSDBOWDMA-AQFIFDHZSA-N"}, "molecule_synonyms": [{"molecule_synonym": "Acitretin", "syn_type": "ATC", "synonyms": "ACITRETIN"}, {"molecule_synonym": "Acitretin", "syn_type": "BAN", "synonyms": "ACITRETIN"}, {"molecule_synonym": "Acitretin", "syn_type": "BNF", "synonyms": "ACITRETIN"}, {"molecule_synonym": "Acitretin", "syn_type": "FDA", "synonyms": "ACITRETIN"}, {"molecule_synonym": "Acitretin", "syn_type": "INN", "synonyms": "ACITRETIN"}, {"molecule_synonym": "Acitretin", "syn_type": "MERCK_INDEX", "synonyms": "ACITRETIN"}, {"molecule_synonym": "Acitretin", "syn_type": "OTHER", "synonyms": "ACITRETIN"}, {"molecule_synonym": "Acitretin", "syn_type": "TRADE_NAME", "synonyms": "ACITRETIN"}, {"molecule_synonym": "Acitretin", "syn_type": "USAN", "synonyms": "ACITRETIN"}, {"molecule_synonym": "Acitretin", "syn_type": "USP", "synonyms": "ACITRETIN"}, {"molecule_synonym": "Acitretina", "syn_type": "INN_SPANISH", "synonyms": "ACITRETINA"}, {"molecule_synonym": "Acitretine", "syn_type": "INN_FRENCH", "synonyms": "ACITRETINE"}, {"molecule_synonym": "Etretin", "syn_type": "OTHER", "synonyms": "ETRETIN"}, {"molecule_synonym": "Neotigason", "syn_type": "TRADE_NAME", "synonyms": "NEOTIGASON"}, {"molecule_synonym": "RO 10-1670", "syn_type": "RESEARCH_CODE", "synonyms": "RO 10-1670"}, {"molecule_synonym": "Ro-10-1670-000", "syn_type": "RESEARCH_CODE", "synonyms": "Ro-10-1670-000"}, {"molecule_synonym": "RO 10-1670/000", "syn_type": "RESEARCH_CODE", "synonyms": "RO 10-1670/000"}, {"molecule_synonym": "RO-10-1670/000", "syn_type": "RESEARCH_CODE", "synonyms": "RO-10-1670/000"}, {"molecule_synonym": "RO-101670000", "syn_type": "RESEARCH_CODE", "synonyms": "RO-101670000"}, {"molecule_synonym": "Soriatane", "syn_type": "TRADE_NAME", "synonyms": "SORIATANE"}], "molecule_type": "Small molecule", "natural_product": 1, "oral": true, "orphan": 0, "parenteral": false, "polymer_flag": 0, "pref_name": "ACITRETIN", "prodrug": 0, "structure_type": "MOL", "therapeutic_flag": true, "topical": false, "usan_stem": "-retin", "usan_stem_definition": "retinol derivatives", "usan_substem": "-retin", "usan_year": 1987, "veterinary": 0, "withdrawn_flag": false}