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 1.44 million reaction records (January 2026), over 1.6 million compounds and 500 reaction types. The virtual stockroom has 1922 common and less common reagents and 90 solvents.
2025: added full dataset (1.37M entries). Including reagents and solvents. 10.6084/m9.figshare.28230053.v1
January 2026: added full reaction SMILES dataset (1.44M entries). Including reagents and solvents. 10.6084/m9.figshare.30978826.v1 or 10.5281/zenodo.18109268
Organic reactions by year
Organic reactions in the database by year
Main datasets
Currently the database contains 4 main datasets. The first is the USPTO dataset 1976-2016 as compiled by Daniel Lowe but with data enhancing. The second dataset is also mined from USPTO (2017 to present) but with custom programming and with the aid of Oscar4 software or ChatGPT and the Opsin service. The third dataset is derived from the academic literature (anything with a DOI), progressing at a snails pace (is manual labour). Occasional use of Decimer and Clipboard-To-SMILES Converter. The CJHIF dataset (academic literature) is also included, a total amount of 3.2 million records but only a fraction included thus far. Additional SMILES to IUPAC conversion by STOUT. Reaction images by SmilesDrawer. Reaction types calculated with RDKit.
The blog
Recently in the blog: The Precursor Prompter and Human vs Algorithm
Example organic reaction
New datasets
- (-)-Sinensine E , G.K. Venkata , S.V. Ramana 2026 reaction data | DOI
- Chondrochloren A , K. Das et al. 2026 reaction data | DOI
- Okeaniamide A , S. BhaskarRajib , K. Goswami 2026 reaction data | DOI
- (±)-Beraprost Sodium , X. Zhu et al. 2026 reaction data | DOI
- Citrifelin A , K. Hori et al. 2026 reaction data | DOI
- Rubrolides A , J. Janneschütz et al. 2026 reaction data | DOI
- Lagriene Methyl Ester , K.L. Verboom et al. 2026 reaction data | DOI
- (-)-Strychnine , R. Wiechert et al. 2026 reaction data | DOI
- (+)-Malbrancheamide B , M.A. Bosi et al. 2026 reaction data | DOI
- neocosmosin A , K.M. Mandal et al. 2026 reaction data | DOI
- Mulberrofuran G , B. Zheng et al. 2026 reaction data | DOI
- Daphnepapytone A , I. Lubins et al. 2026 reaction data | DOI
- Strasseriolide A , A. Umehara et al. 2026 reaction data | DOI
- Orbiculamide A , K.C. Newell et al. 2026 reaction data | DOI
- (+)-pleuromutilin , S. Hua et al. 2026 reaction data | DOI
- (+)-talcarpine , K.P. Pandey et al. 2026 reaction data | DOI
- lipofuscin fluorophores A2E , B. Vidal et al. 2026 reaction data | DOI
- (+)-Shearilicine , F.Q. Ni et al. 2026 reaction data | DOI
- Menominin B , A.S. Kedar, S. Ghosh 2026 reaction data | DOI
- Voratin C , C-H Ip et al. 2026 reaction data | DOI
- (+)-Neosorangicin A (partial) , M. Wenninger et al. 2026 reaction data | DOI
- Papililone A , X.Q Shan et al. 2026 reaction data | DOI
- Pestalustaine A , W. Cao et al. 2026 reaction data | DOI
- Notopterol , Y. Hou et al. 2026 reaction data | DOI
Example organic reaction