Home to the Chemical Reaction Database

The chemical reaction database (CRD) is a collection of chemical reactions drawn from the scientific literature and patent literature. Work in progress, for now emphasis on organic reactions

Includes search options for catalysts and ligands, all data normalized with calculated ratio's for each reaction component.

The current database size is over 233 thousand reaction records and over 373 thousand compounds. The virtual stockroom has 1165 common and less common reagents and 68 solvents.

Reaction SMILES dataset now available on Figshare, see 10.6084/m9.figshare.20279733

Papers are considered for inclusion if supplemental info contains individual reaction steps with systematic name (Opsin validated) for all reactants and products and clear identifiable reagents. The estimated percentage of papers meeting these requirements in 2022 is smaller than 1%.

New

Older dataset additions

Case study on Molnupiravir synthesis, Covid antiviral medication.

Case study on Remdesivir synthesis, Covid antiviral medication.

Case study on Paxlovid (Nirmatrelvir) synthesis, Covid antiviral medication.