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 1.4 million reaction records, over 1.2 million compounds and 320 reaction types (with 650K reactions attributed). The virtual stockroom has 1338 common and less common reagents and 83 solvents.
Reaction SMILES dataset now available on Figshare, see 10.6084/m9.figshare.22491730.v1
2024: added dataset of USPTO 2023 only (137K entries). Including reagents and solvents. 10.6084/m9.figshare.22491730.v1
New datasets
- (±)-Salvinorin A formal synthesis, H. Tran et al. 2023 reaction data | DOI
- (−)-Cotylenol, S.I. Ting et al. 2023 reaction data | DOI
- Salinosporamide D, S. Park et al. 2023 reaction data | DOI
- 10-Deoxymethynolide, K.J. Chambers et al. 2023 reaction data | DOI
- (+)-Euphorikanin A, M.J. Classen et al. 2023 reaction data | DOI
- Isoxeniolide A, L. Betschart and K-H. Altmann 2023 reaction data | DOI
- pancratistatin framework, D. Azubuike et al. 2024 reaction data | DOI
- sealutomicin C, S. Astle et al. 2024 reaction data | DOI
- Aanacine, G. Han et al. 2024 reaction data | DOI
- Lobatamide C, S. Yasui et al. 2024 reaction data | DOI
- (+)-Randainin D, O. Vyhivskyi et al. 2024 reaction data | DOI
- Macrotricolorin A , P. G. Tanguturi et al. 2024 reaction data | DOI
- Belzutifan , D.L. Le et al. 2024 reaction data | DOI
- Natalamycin A C9 - C21 fragment , M. Suzuki, K.Takatori 2024 reaction data | DOI
- Ecklonialactone D , F. von Kieseritzky et al. 2024 reaction data | DOI
- Octalactin A , J. Wu and M. J. Krische 2024 reaction data | DOI
- 1,4a-di-epi-ent-Pancratistatin , C. Sun et al. 2024 reaction data | DOI
- Greensporone C, S. Narendra et al. 2024 reaction data | DOI
- (15S)-Prostaglandin A2, J. Lackner et al. 2024 reaction data | DOI
- Ethyl Plakortide Z, N. Jamey and L. Ferrié 2024 reaction data | DOI
- Hypersampsone M, A. E. Samkian, S. C. Virgil, and B. M. Stoltz 2024 reaction data | DOI
- Asprenol B, M. C. Benda et al., 2024 reaction data | DOI
- Hyperfirin, J. A. König, B. Morgenstern, and J. Jauch, 2024 reaction data | DOI
- Oridamycin A, M. Murmu et al. 2024 reaction data | DOI
- Borrecapine, R. Lavernhe, Q. Wang, J. Zhu 2024 reaction data | DOI
- Poison Dart-Frog Alkaloid (-)-209D, Kuei-Chen Chang et al. 2024 reaction data | DOI
Example organic reaction
The blog
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Example organic reaction
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 2001-2016 as compiled by Daniel Lowe with data enhancing. The second dataset is also mined from USPTO 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.