{"atc_classifications": ["D06BB11"], "availability_type": 2, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": 2, "cross_references": [{"xref_id": "docosanol", "xref_name": "docosanol", "xref_src": "DailyMed"}], "dosed_ingredient": true, "first_approval": 2000, "first_in_class": 0, "helm_notation": null, "inorganic_flag": 0, "max_phase": "4.0", "molecule_chembl_id": "CHEMBL1200453", "molecule_hierarchy": {"active_chembl_id": "CHEMBL1200453", "molecule_chembl_id": "CHEMBL1200453", "parent_chembl_id": "CHEMBL1200453"}, "molecule_properties": {"alogp": "7.80", "aromatic_rings": 0, "full_molformula": "C22H46O", "full_mwt": "326.61", "hba": 1, "hbd": 1, "heavy_atoms": 23, "mw_freebase": "326.61", "np_likeness_score": "0.33", "num_ro5_violations": 1, "psa": "20.23", "qed_weighted": "0.23", "ro3_pass": "N", "rtb": 20}, "molecule_structures": {"canonical_smiles": "CCCCCCCCCCCCCCCCCCCCCCO", "molfile": "\n     RDKit          2D\n\n 23 22  0  0  0  0  0  0  0  0999 V2000\n   -1.7833   -4.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.1500   -5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.5333   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2917   -5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.6792   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9375   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.2167   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5542   -5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5792   -5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1792   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9667   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.8042   -5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3417   -5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4292   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7167   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0542   -5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0917   -5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0667   -5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6875   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4542   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3125   -5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8292   -5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.9292   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  3  2  1  0\n  4  5  1  0\n  5 16  1  0\n  6 21  1  0\n  7  9  1  0\n  8  6  1  0\n  9 11  1  0\n 10  8  1  0\n 11 13  1  0\n 12 10  1  0\n 13 15  1  0\n 14 12  1  0\n 15 17  1  0\n 16 14  1  0\n 17  3  1  0\n 18 20  1  0\n 19 18  1  0\n 20 22  1  0\n 21 19  1  0\n 22  7  1  0\n 23  4  1  0\nM  END\n> <chembl_id>\nCHEMBL1200453\n\n> <chembl_pref_name>\nDOCOSANOL", "standard_inchi": "InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3", "standard_inchi_key": "NOPFSRXAKWQILS-UHFFFAOYSA-N"}, "molecule_synonyms": [{"molecule_synonym": "Abreva", "syn_type": "TRADE_NAME", "synonyms": "ABREVA"}, {"molecule_synonym": "Behenic alcohol", "syn_type": "OTHER", "synonyms": "BEHENIC ALCOHOL"}, {"molecule_synonym": "Behenyl alcohol", "syn_type": "OTHER", "synonyms": "BEHENYL ALCOHOL"}, {"molecule_synonym": "Docosanol", "syn_type": "ATC", "synonyms": "DOCOSANOL"}, {"molecule_synonym": "Docosanol", "syn_type": "FDA", "synonyms": "DOCOSANOL"}, {"molecule_synonym": "Docosanol", "syn_type": "OTHER", "synonyms": "DOCOSANOL"}, {"molecule_synonym": "Docosanol", "syn_type": "USAN", "synonyms": "DOCOSANOL"}, {"molecule_synonym": "Lidakol", "syn_type": "OTHER", "synonyms": "LIDAKOL"}, {"molecule_synonym": "N-docosanol", "syn_type": "MERCK_INDEX", "synonyms": "N-DOCOSANOL"}, {"molecule_synonym": "N-docosanol", "syn_type": "OTHER", "synonyms": "N-DOCOSANOL"}, {"molecule_synonym": "NSC-8407", "syn_type": "RESEARCH_CODE", "synonyms": "NSC-8407"}, {"molecule_synonym": "Stenol 1822", "syn_type": "OTHER", "synonyms": "STENOL 1822"}], "molecule_type": "Small molecule", "natural_product": 1, "oral": false, "orphan": 0, "parenteral": false, "polymer_flag": 0, "pref_name": "DOCOSANOL", "prodrug": 0, "structure_type": "MOL", "therapeutic_flag": true, "topical": true, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": 1999, "veterinary": 0, "withdrawn_flag": false}