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 1.37 million reaction records, over 1.5 million compounds and 396 reaction types (with 827K reactions attributed). The virtual stockroom has 1922 common and less common reagents and 90 solvents.
2024: added dataset of USPTO 2023 only (137K entries). Including reagents and solvents. 10.6084/m9.figshare.22491730.v1
2025: added full dataset (1.37M entries). Including reagents and solvents. 10.6084/m9.figshare.28230053.v1
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 year in review and alkyne protiodesilylation by the numbers
Example organic reaction
New datasets
- 1-Hydroxytaxuspine C, P. Schoch et al. 2025 reaction data | DOI
- (-)-Lepadiformine A, R.Sen et al. 2025 reaction data | DOI
- kavaratamide A, M.R. Sahu et al. 2025 reaction data | DOI
- kavaratamide A, T.I. Berida et al. 2025 reaction data | DOI
- Colletotrichumolide, S. Mandal et al. 2025 reaction data | DOI
- Rhodocorane L, E.A. Shimizu et al. 2025 reaction data | DOI
- Discorhabdin I, N. Magann et al. 2025 reaction data | DOI
- 4α,9α,10α-Trihydroxyguaia-11(13)en-12,6α-olide, H. Lee et al. 2025 reaction data | DOI
- Minimiflorin, W. Yamawaki et al. 2025 reaction data | DOI
- (+)-α-Tocopherol, J. Cheng et al. 2025 reaction data | DOI
- phrymarolins II, J. Paciorek et al. 2025 reaction data | DOI
- (–)-Gukulenin A, V. Gupta et al. 2025 reaction data | DOI
- Latrunculin B, A. Gamet et al. 2025 reaction data | DOI
- (+)-Pierisketone B, Q. Gu et al. 2025 reaction data | DOI
- (–)-Verrucarol, J.F. McCleerey Jr et al. 2025 reaction data | DOI
- (−)-Neocucurbol C, L.P. Zhong et al. 2025 reaction data | DOI
- Villosin B, Q. Zeng et al. 2025 reaction data | DOI
- (−)-Novofumigatonin, V. A. P. Ruf et al. 2025 reaction data | DOI
- Pandaroside D, K. Michalak et al. 2025 reaction data | DOI
- Densipolic acid, K. Plitzko et al. 2025 reaction data | DOI
- Psathyrin A, W. Zhao et al. 2025 reaction data | DOI
- (+)-Fumigaclavine F, A. O. Dukes et al. 2025 reaction data | DOI
- (3Z,6E)-14-Methyl-α-farnesene, R. M. Alam et al. 2025 reaction data | DOI
- Alantolactone, J. M. Larach et al. 2025 reaction data | DOI
- Entecavir, N. Li et al. 2025 reaction data | DOI
- (+)-Kuhistanicaol G, Y. Zhao et al. 2025 reaction data | DOI
- (±)-Lindleyanin, Chun-Hong Long et al. 2025 reaction data | DOI
- Pleurotin, J. Pang et al. 2025 reaction data | DOI
- (±)-alanense B, J. Matsumoto et al. 2025 reaction data | DOI
- (−)-Aspergilone A , M. K. Langer et al. 2025 reaction data | DOI
- Cyclic Microsclerodermin Derivatives,K. Bauer et al. 2025 reaction data | DOI
- (−)-Virol C, B.K. Osei-Badu et al. 2025 reaction data | DOI
- (+)-Punctaporonin , P. Gri et al. 2025 reaction data | DOI
- salvianolactone C , R.R. Strickland et al. 2025 reaction data | DOI
Example organic reaction