A dictionary of over 78k chemical names and formulas from ZINC and Wikipedia. Only named chemicals are included form ZINC.
chemicals
A data frame with 77975 rows and 8 variables.
https://zinc.docking.org/substances
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)