A dictionary of over 78k chemical names and formulas from ZINC and Wikipedia. Only named chemicals are included from ZINC.
Variables
name. Name of the chemical
formula. Formula of the chemical
inchi_key. A unique key, a structure-based chemical identifier, developed by IUPAC and the InChI Trust
smiles. Simplified Molecular Input Line Entry System) is a chemical notation
zinc_id. The id of the chemical on the ZINC website
zinc_url. URL for the chemical on the ZINC website
source. ZINC or Wikipedia
cas_number. unique identification number, assigned by the Chemical Abstracts Service (CAS)