{"molecules": [{"atc_classifications": ["D10BA01", "D10AD54", "D10AD04"], "availability_type": 1, "biotherapeutic": null, "black_box_warning": 1, "chemical_probe": 0, "chirality": 2, "cross_references": [{"xref_id": "isotretinoin", "xref_name": "isotretinoin", "xref_src": "DailyMed"}], "dosed_ingredient": true, "first_approval": 1982, "first_in_class": 0, "helm_notation": null, "inorganic_flag": 0, "max_phase": "4.0", "molecule_chembl_id": "CHEMBL547", "molecule_hierarchy": {"active_chembl_id": "CHEMBL547", "molecule_chembl_id": "CHEMBL547", "parent_chembl_id": "CHEMBL547"}, "molecule_properties": {"alogp": "5.60", "aromatic_rings": 0, "full_molformula": "C20H28O2", "full_mwt": "300.44", "hba": 1, "hbd": 1, "heavy_atoms": 22, "mw_freebase": "300.44", "np_likeness_score": "2.31", "num_ro5_violations": 1, "psa": "37.30", "qed_weighted": "0.53", "ro3_pass": "N", "rtb": 5}, "molecule_structures": {"canonical_smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C\\C(=O)O)C(C)(C)CCC1", "molfile": "\n RDKit 2D\n\n 22 22 0 0 0 0 0 0 0 0999 V2000\n 3.7030 -5.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7030 -6.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4175 -7.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1365 -6.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1365 -5.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4175 -5.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8504 -7.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8214 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9964 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8480 -5.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5584 -5.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2734 -5.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9839 -5.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6989 -5.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4093 -5.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1243 -5.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2766 -4.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8316 -5.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1286 -4.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8294 -6.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1137 -7.1592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5426 -7.1632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10 11 2 0\n 4 5 2 0\n 11 12 1 0\n 5 6 1 0\n 12 13 2 0\n 13 14 1 0\n 4 7 1 0\n 14 15 2 0\n 1 2 1 0\n 15 16 1 0\n 6 8 1 0\n 12 17 1 0\n 1 6 1 0\n 16 18 2 0\n 6 9 1 0\n 16 19 1 0\n 2 3 1 0\n 18 20 1 0\n 5 10 1 0\n 20 21 1 0\n 3 4 1 0\n 20 22 2 0\nM END\n> \nCHEMBL547\n\n> \nISOTRETINOIN", "standard_inchi": "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-", "standard_inchi_key": "SHGAZHPCJJPHSC-XFYACQKRSA-N"}, "molecule_synonyms": [{"molecule_synonym": "13 cis-retinoic acid", "syn_type": "OTHER", "synonyms": "13 Cis-Retinoic Acid"}, {"molecule_synonym": "13-cis-retinoic acid", "syn_type": "OTHER", "synonyms": "13-CIS-RETINOIC ACID"}, {"molecule_synonym": "Absorica", "syn_type": "TRADE_NAME", "synonyms": "ABSORICA"}, {"molecule_synonym": "Absorica ld", "syn_type": "TRADE_NAME", "synonyms": "ABSORICA LD"}, {"molecule_synonym": "Accutane", "syn_type": "TRADE_NAME", "synonyms": "ACCUTANE"}, {"molecule_synonym": "Amnesteem", "syn_type": "TRADE_NAME", "synonyms": "AMNESTEEM"}, {"molecule_synonym": "Claravis", "syn_type": "TRADE_NAME", "synonyms": "CLARAVIS"}, {"molecule_synonym": "Isotretinoin", "syn_type": "ATC", "synonyms": "ISOTRETINOIN"}, {"molecule_synonym": "Isotretinoin", "syn_type": "BAN", "synonyms": "ISOTRETINOIN"}, {"molecule_synonym": "Isotretinoin", "syn_type": "BNF", "synonyms": "ISOTRETINOIN"}, {"molecule_synonym": "Isotretinoin", "syn_type": "FDA", "synonyms": "ISOTRETINOIN"}, {"molecule_synonym": "Isotretinoin", "syn_type": "INN", "synonyms": "ISOTRETINOIN"}, {"molecule_synonym": "Isotretinoin", "syn_type": "MERCK_INDEX", "synonyms": "ISOTRETINOIN"}, {"molecule_synonym": "Isotretinoin", "syn_type": "OTHER", "synonyms": "ISOTRETINOIN"}, {"molecule_synonym": "Isotretinoin", "syn_type": "USAN", "synonyms": "ISOTRETINOIN"}, {"molecule_synonym": "Isotretinoin", "syn_type": "USP", "synonyms": "ISOTRETINOIN"}, {"molecule_synonym": "Isotretinoina", "syn_type": "INN_SPANISH", "synonyms": "ISOTRETINOINA"}, {"molecule_synonym": "Isotretinoine", "syn_type": "INN_FRENCH", "synonyms": "ISOTRETINOINE"}, {"molecule_synonym": "Isotrex", "syn_type": "TRADE_NAME", "synonyms": "ISOTREX"}, {"molecule_synonym": "Myorisan", "syn_type": "TRADE_NAME", "synonyms": "MYORISAN"}, {"molecule_synonym": "NSC-758156", "syn_type": "RESEARCH_CODE", "synonyms": "NSC-758156"}, {"molecule_synonym": "PAT-001", "syn_type": "RESEARCH_CODE", "synonyms": "PAT-001"}, {"molecule_synonym": "Retinoic acid, 13-cis-", "syn_type": "OTHER", "synonyms": "RETINOIC ACID, 13-CIS-"}, {"molecule_synonym": "Retinoic acid 13-cis-form", "syn_type": "MERCK_INDEX", "synonyms": "RETINOIC ACID 13-CIS-FORM"}, {"molecule_synonym": "RO 4-3780", "syn_type": "RESEARCH_CODE", "synonyms": "RO 4-3780"}, {"molecule_synonym": "RO-4-3780", "syn_type": "RESEARCH_CODE", "synonyms": "RO-4-3780"}, {"molecule_synonym": "RO-43780", "syn_type": "RESEARCH_CODE", "synonyms": "RO-43780"}, {"molecule_synonym": "Roaccutane", "syn_type": "TRADE_NAME", "synonyms": "ROACCUTANE"}, {"molecule_synonym": "Sotret", "syn_type": "TRADE_NAME", "synonyms": "SOTRET"}, {"molecule_synonym": "Vitamin a acid, 13-cis", "syn_type": "OTHER", "synonyms": "VITAMIN A ACID, 13-CIS"}, {"molecule_synonym": "Zenatane", "syn_type": "TRADE_NAME", "synonyms": "ZENATANE"}], "molecule_type": "Small molecule", "natural_product": 1, "oral": true, "orphan": 0, "parenteral": false, "polymer_flag": 0, "pref_name": "ISOTRETINOIN", "prodrug": 0, "structure_type": "MOL", "therapeutic_flag": true, "topical": false, "usan_stem": "-retin-", "usan_stem_definition": "retinol derivatives", "usan_substem": "-retin-", "usan_year": 1979, "veterinary": 0, "withdrawn_flag": false}], "page_meta": {"limit": 20, "next": null, "offset": 0, "previous": null, "total_count": 1}}