Is there a procedure to do this manually and create a local list of extra chemicals not present in the library?
would be nice to have a method to import from pubchem json format but not sure how complex would be.
Happy to help if you can give me some guidance.
What is the chemical's pubchem ID? 157846
What is its formula? "isosmiles": "CCCCCCCCCCCCCCCCCCCCCCN+(C)C.COS(=O)(=O)[O-]",
This is the Json from pubchem:
[ { "cid": "157846", "cmpdname": "Behentrimonium methosulfate", "cmpdsynonym": ["Behentrimonium methosulfate","81646-13-1","Docosyltrimethylammonium methyl sulphate","docosyl(trimethyl)azanium;methyl sulfate","5SHP745C61","Behenyl trimethyl ammonium methosulfate","UNII-5SHP745C61","EINECS 279-791-1","EC 279-791-1","SCHEMBL126381","DTXSID00231231","BEHENTRIMONIUM METHOSULPHATE","behenyltrimethylammonium methyl sulfate","BEHENTRIMONIUM METHOSULFATE [INCI]","N,N,N-Trimethyl-1-docosanaminium methosulfate","BEHENYL TRIMETHYL AMMONIUM METHOSULPHATE","1-Docosanaminium, N,N,N-trimethyl-, methosulfate","Q27262812"], "mw": "479.800", "mf": "C26H57NO4S", "polararea": "74.800", "complexity": "344.000", "heavycnt": "32", "hbonddonor": "0", "hbondacc": "4", "rotbonds": "21", "inchi": "InChI=1S/C25H54N.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2,3)4;1-5-6(2,3)4/h5-25H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1", "isosmiles": "CCCCCCCCCCCCCCCCCCCCCCN+(C)C.COS(=O)(=O)[O-]", "canonicalsmiles": "CCCCCCCCCCCCCCCCCCCCCCN+(C)C.COS(=O)(=O)[O-]", "inchikey": "QIVLQXGSQSFTIF-UHFFFAOYSA-M", "iupacname": "docosyl(trimethyl)azanium;methyl sulfate", "exactmass": "479.401", "monoisotopicmass": "479.401", "charge": "0", "covalentunitcnt": "2", "isotopeatomcnt": "0", "totalatomstereocnt": "0", "definedatomstereocnt": "0", "undefinedatomstereocnt": "0", "totalbondstereocnt": "0", "definedbondstereocnt": "0", "undefinedbondstereocnt": "0", "pclidcnt": "0", "gpidcnt": "3818", "gpfamilycnt": "1390", "neighbortype": "2D", "annothits": ["Classification","Patents","Safety and Hazards","Use and Manufacturing"], "annothitcnt": "4", "cidcdate": "2005-08-08", "sidsrcname": ["A2B Chem","AA BLOCKS","ABI Chem","Alfa Chemistry","BenchChem","ChemIDplus","Chemieliva Pharmaceutical Co., Ltd","ChemSpider","ChemTik","Cooke Chemical Co., Ltd","CymitQuimica","DiscoveryGate","Egon Willighagen, Department of Bioinformatics - BiGCaT, Maastricht University","EPA DSSTox","FDA Global Substance Registration System (GSRS)","Google Patents","Hairui Chemical","J&H Chemical Co.,ltd","labseeker","NextBio","NORMAN Suspect List Exchange","PATENTSCOPE (WIPO)","RR Scientific","Smolecule","SureChEMBL","THE BioTek","Thomson Pharma","ToxPlanet","Wikidata","Yick-Vic Chemicals & Pharmaceuticals (HK) Ltd."], "depcatg": ["Chemical Vendors","Curation Efforts","Governmental Organizations","Journal Publishers","Legacy Depositors","Research and Development","Subscription Services"] } ]
Is there a procedure to do this manually and create a local list of extra chemicals not present in the library? would be nice to have a method to import from pubchem json format but not sure how complex would be. Happy to help if you can give me some guidance.
thanks Marco