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
- (−)-Grayanotoxin III, Lingran Kong et al. 2022 reaction data | DOI
- Aquilanol B, Anastasia Maliori et al. 2022 reaction data | DOI
- (−)-3-Oxoisotaxodione, Samuel Plamondon and James Gleason 2022 reaction data | DOI
- (+)-Cochlearol B, C.S. Schindler et al. 2022 reaction data | DOI
- Linezolid, Martin Vrbický et al. 2022 reaction data | DOI
- Denigrin D, Yu Chen et al. 2022 reaction data | DOI
- Bastimolide B, Daniele Fiorito et al. 2022 reaction data | DOI
- Nuphar Indolizidine, Donovan J. Robinson et al. 2022 reaction data | DOI
- (+)-minovincine (formal), Yucheng Mu, et al. 2022 reaction data | DOI
- dolabelide C, Fangqing Zhang et al. 2022 reaction data | DOI
- alcyopterosin O, Radulactone Kun Ho Kenny Park et al. 2022 reaction data | DOI
- Plecarpenene, Zhimin Xing et al. 2022 reaction data | DOI
- Amphidinolide F framework part, Filippo Romiti et al. 2022 reaction data | DOI
- Beru'amide, Raimu Taguchi et al. 2022 reaction data | DOI
- Abifarine B, Mykhaylo Alekseychuk et al. 2022 reaction data | DOI
- Asnovolin J, Feng Yang, John A. Porco Jr. 2022 reaction data | DOI
- Erogorgiaene-type terpenoids, Christian Eric Schumacher 2022 reaction data | DOI
- (+)-Isolaurepinnacin,(+)-Neoisoprelaurefucin, Victoria Sinka et al. 2022 reaction data | DOI
- Eribulin, K. C. Nicolaou et al. 2022 reaction data | DOI
- tetraphenylammonium tetrafluoroborate, Hikaru Fujit et al. 2022 reaction data | DOI
- ophiorrhine G, Wei Cao et al. 2022 reaction data | DOI
- octafluorocubane, M. Sugiyama et al. 2022 reaction data | DOI
- Salarin C ring system, J. Evan Woods et al. 2022 reaction data | DOI
- (+)-Aberrarone, W.M. Amberg and E.M. Carreira 2022 reaction data | DOI
Older dataset additions
- Dimethylepidoxorubin, Dennis P. A. Wander, et al. 2021 reaction data | DOI
- novel Dengue virus inhibitor synthesis, Kaptein et al. 2021 reaction data | DOI
- Taxol synthesis, Kanda et al. 2020 reaction data | DOI
- Taxol synthesis, Hu et al. 2021 reaction data | DOI
- Taxol synthesis, Liyama et al. 2021 reaction data | DOI
- Tacalcitol (vitamin D3 analogue) synthesis, Seung Jong Lee, et al. 2021 reaction data | DOI
- Keramaphidin synthesis, Zhanchao Meng, et al. 2021 reaction data | DOI
- (+)-strempeliopine synthesis, Wenqiang Zhou, et al. 2021 reaction data | DOI
- Giredestrant synthesis, Jie Xu et al. 2021 reaction data | DOI
- Antibiotic armeniaspirol A synthesis, Nanaji Arisetti, et al. 2021 reaction data | DOI
- Shearinine G synthesis, Nicole Hauser, et al. 2021 reaction data | DOI
- Roxadustat synthesis, Ondrěj Písǎ, et al. 2021 reaction data | DOI
- Verinurad synthesis, Oliver T. Ring, et al. 2021 reaction data | DOI
- Tetrodotoxin precursor, Jacob Robins, et al. 2021 reaction data | DOI
- Fasudil hydrochloride, Jianhong Zhao et al. 2021 reaction data | DOI
- (−)-Lamellodysidine A, Shogo Kamo, et al. 2022 reaction data | DOI
- Soraphen A, Schempp / Krische 2022 reaction data | DOI
- Scabrolide A, Meng / Fürstner 2022 reaction data | DOI
- Strasseriolide A (antimalarial), Salituro et al. 2022 reaction data | DOI
- Isohirsut-4-ene, Jing Liu et al. 2022 reaction data | DOI
- Himgaline, E.M. Landwehr et al. 2022 reaction data | DOI
Case study on Molnupiravir synthesis, Covid antiviral medication.
- Emory patent 2019 reaction data
- Merck synthesis 2021 reaction data | DOI
- MIT / TCG Greenchem / Medicines for All 2021 reaction data | DOI
- Ajaz Ahmed et al. 2021 reaction data | DOI
Case study on Remdesivir synthesis, Covid antiviral medication.
- Remdesivir, Gilead Sciences, Inc., 2016 patent reaction data |
- Remdesivir, Mo Wang et al. 2021 reaction data | DOI
- Remdesivir, KishoreKumar Palli et al. 2022 reaction data | DOI
Case study on Paxlovid (Nirmatrelvir) synthesis, Covid antiviral medication.
- Paxlovid synthesis, Owen et al. 2021 reaction data | DOI
- Paxlovid synthesis, Joseph R. A. Kincaid et al. 2022 reaction data | DOI
