{"atc_classifications": ["A02BA51", "A02BA01"], "availability_type": 2, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": 2, "cross_references": [{"xref_id": "cimetidine", "xref_name": "cimetidine", "xref_src": "DailyMed"}], "dosed_ingredient": true, "first_approval": 1977, "first_in_class": 0, "helm_notation": null, "inorganic_flag": 0, "max_phase": "4.0", "molecule_chembl_id": "CHEMBL30", "molecule_hierarchy": {"active_chembl_id": "CHEMBL30", "molecule_chembl_id": "CHEMBL30", "parent_chembl_id": "CHEMBL30"}, "molecule_properties": {"alogp": "0.60", "aromatic_rings": 1, "full_molformula": "C10H16N6S", "full_mwt": "252.35", "hba": 4, "hbd": 3, "heavy_atoms": 17, "mw_freebase": "252.35", "np_likeness_score": "-1.18", "num_ro5_violations": 0, "psa": "88.89", "qed_weighted": "0.23", "ro3_pass": "N", "rtb": 5}, "molecule_structures": {"canonical_smiles": "CN/C(=N\\CCSCc1nc[nH]c1C)NC#N", "molfile": "\n RDKit 2D\n\n 17 17 0 0 0 0 0 0 0 0999 V2000\n 5.5500 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1417 -4.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6167 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8417 -3.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2167 -4.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7792 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0375 -3.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6917 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4667 -3.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4417 -4.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8417 -3.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9167 -4.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3250 -3.8792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3792 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0542 -3.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6917 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4625 -2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 5 1 0\n 4 10 2 0\n 5 4 1 0\n 6 1 2 0\n 7 3 3 0\n 8 2 2 0\n 9 6 1 0\n 10 15 1 0\n 11 4 1 0\n 12 1 1 0\n 13 12 1 0\n 14 6 1 0\n 15 16 1 0\n 16 13 1 0\n 17 11 1 0\n 8 9 1 0\nM END\n> \nCHEMBL30\n\n> \nCIMETIDINE", "standard_inchi": "InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)", "standard_inchi_key": "AQIXAKUUQRKLND-UHFFFAOYSA-N"}, "molecule_synonyms": [{"molecule_synonym": "Acid-eze", "syn_type": "TRADE_NAME", "synonyms": "ACID-EZE"}, {"molecule_synonym": "Aciloc", "syn_type": "OTHER", "synonyms": "ACILOC"}, {"molecule_synonym": "Acinil", "syn_type": "OTHER", "synonyms": "ACINIL"}, {"molecule_synonym": "Acitak 200", "syn_type": "TRADE_NAME", "synonyms": "ACITAK 200"}, {"molecule_synonym": "Acitak 400", "syn_type": "TRADE_NAME", "synonyms": "ACITAK 400"}, {"molecule_synonym": "Acitak 800", "syn_type": "TRADE_NAME", "synonyms": "ACITAK 800"}, {"molecule_synonym": "Brumetadina", "syn_type": "TRADE_NAME", "synonyms": "Brumetadina"}, {"molecule_synonym": "Brumetidina", "syn_type": "OTHER", "synonyms": "BRUMETIDINA"}, {"molecule_synonym": "Cimal", "syn_type": "OTHER", "synonyms": "CIMAL"}, {"molecule_synonym": "Cimetidina", "syn_type": "INN_SPANISH", "synonyms": "CIMETIDINA"}, {"molecule_synonym": "Cimetidine", "syn_type": "ATC", "synonyms": "CIMETIDINE"}, {"molecule_synonym": "Cimetidine", "syn_type": "BAN", "synonyms": "CIMETIDINE"}, {"molecule_synonym": "Cimetidine", "syn_type": "BNF", "synonyms": "CIMETIDINE"}, {"molecule_synonym": "Cimetidine", "syn_type": "FDA", "synonyms": "CIMETIDINE"}, {"molecule_synonym": "Cimetidine", "syn_type": "INN", "synonyms": "CIMETIDINE"}, {"molecule_synonym": "Cimetidine", "syn_type": "JAN", "synonyms": "CIMETIDINE"}, {"molecule_synonym": "Cimetidine", "syn_type": "MERCK_INDEX", "synonyms": "CIMETIDINE"}, {"molecule_synonym": "Cimetidine", "syn_type": "OTHER", "synonyms": "CIMETIDINE"}, {"molecule_synonym": "Cimetidine", "syn_type": "TRADE_NAME", "synonyms": "CIMETIDINE"}, {"molecule_synonym": "Cimetidine", "syn_type": "USAN", "synonyms": "CIMETIDINE"}, {"molecule_synonym": "Cimetidine", "syn_type": "USP", "synonyms": "CIMETIDINE"}, {"molecule_synonym": "Cimetidinum", "syn_type": "OTHER", "synonyms": "CIMETIDINUM"}, {"molecule_synonym": "Dyspamet", "syn_type": "TRADE_NAME", "synonyms": "DYSPAMET"}, {"molecule_synonym": "Galenamet", "syn_type": "TRADE_NAME", "synonyms": "GALENAMET"}, {"molecule_synonym": "Gastromet", "syn_type": "OTHER", "synonyms": "GASTROMET"}, {"molecule_synonym": "Kentamet", "syn_type": "TRADE_NAME", "synonyms": "KENTAMET"}, {"molecule_synonym": "NSC-335308", "syn_type": "RESEARCH_CODE", "synonyms": "NSC-335308"}, {"molecule_synonym": "Peptimax 200", "syn_type": "TRADE_NAME", "synonyms": "PEPTIMAX 200"}, {"molecule_synonym": "Peptimax 400", "syn_type": "TRADE_NAME", "synonyms": "PEPTIMAX 400"}, {"molecule_synonym": "Peptimax 800", "syn_type": "TRADE_NAME", "synonyms": "PEPTIMAX 800"}, {"molecule_synonym": "SKF-92334", "syn_type": "RESEARCH_CODE", "synonyms": "SKF-92334"}, {"molecule_synonym": "Stomedine", "syn_type": "OTHER", "synonyms": "STOMEDINE"}, {"molecule_synonym": "Tagadine", "syn_type": "TRADE_NAME", "synonyms": "TAGADINE"}, {"molecule_synonym": "Tagamet", "syn_type": "TRADE_NAME", "synonyms": "TAGAMET"}, {"molecule_synonym": "Tagamet 100", "syn_type": "TRADE_NAME", "synonyms": "TAGAMET 100"}, {"molecule_synonym": "Tagamet hb", "syn_type": "TRADE_NAME", "synonyms": "TAGAMET HB"}, {"molecule_synonym": "Tagamet hb 200", "syn_type": "TRADE_NAME", "synonyms": "TAGAMET HB 200"}, {"molecule_synonym": "Ulcedin", "syn_type": "OTHER", "synonyms": "ULCEDIN"}, {"molecule_synonym": "Ulcimet", "syn_type": "OTHER", "synonyms": "ULCIMET"}, {"molecule_synonym": "Ulcomedina", "syn_type": "OTHER", "synonyms": "ULCOMEDINA"}, {"molecule_synonym": "Ultec", "syn_type": "TRADE_NAME", "synonyms": "ULTEC"}, {"molecule_synonym": "Valmagen", "syn_type": "TRADE_NAME", "synonyms": "Valmagen"}, {"molecule_synonym": "Zita", "syn_type": "TRADE_NAME", "synonyms": "ZITA"}], "molecule_type": "Small molecule", "natural_product": 1, "oral": true, "orphan": 0, "parenteral": true, "polymer_flag": 0, "pref_name": "CIMETIDINE", "prodrug": 0, "structure_type": "MOL", "therapeutic_flag": true, "topical": false, "usan_stem": "-tidine", "usan_stem_definition": "H2-receptor antagonists (cimetidine type)", "usan_substem": "-tidine", "usan_year": 1975, "veterinary": 0, "withdrawn_flag": false}