Chemical reactions databases CASREACT

CASREACT The CASREACT Eile (The Chemical Absiracts Reaction Search Service) is a chemical reaction database with reaction inlormatioii derived from journal documients from 1974 to the present and from patent documeiiis from 1982 to date. Thie document-based file conlains both 3 million single-step and 3.0 million multi-step reactions (Pcbiniaiy, 2003). 

CASREACT is a structure and text-searchable organic chemical reaction database containing more than 17 million single- and multistep reactions with more than six hundred thousand records from journal articles and patents with reaction information. Coverage is from 1840 to the present. 

Other useful databases available from STN include Beilstein and CASREACTS. As described in Section 29.10, Beilstein is very useful to organic chemists. Currently, there are more than 3.5 million compounds listed in the database. You can use the CAS Numbers to help in a search that has the potential of going back to 1830. CASREACTS is a chemical reactions database derived from over 100 journals covered by Chemical Abstracts, starting in 1985. With this database, you can specify a starting material and a product using the CAS Numbers. Further information on CA Online, Beilstein, CASREACTS, and other databases can be obtained from the following references ... 

Substance information such as chemical structures, molecular formulas, and chemical names Is stored in the REGISTRY database. This is the largest collection of chemical substance Information worldwide (see Section 3,1,2), While REGISTRY contains information on specific substances, generic substances are covered by MARPAT, Generic structures are called Markush structures after the American chemist Eugene Markush, who introduced these structures in the patent literature in 1924, MaRPAT comprises generic structures from the patent literature since 1988 (see Structure Representation). Chemical reactions or molecular transformations are covered by CASREACT (see also Reaction Databases). CASREACT has been indexed since 1985 and currently holds 2.9 million chemical reactions from the chemical and patent literature,... 

CASREACT (Chemical Abstracts Reaction Search Service) is a reaction database started in 1985 with more than 6.7 million reactions (3 million single-step and 3.7 million multi-step reactions) (March, 2003) derived from 400 000 documents (journals, patents, etc.). The records contain the following information ... 

Famous examples of reaction databa.ses are CASREACT, Chemreact, and ChemInformRX, all online on STN. None of the reaction databases covers the whole chemical literature, and furthermore there arc time periods that are not included in any of the available databases. ... 

Current awareness of new chemical reactions can. in principle. be organized in databases as for other types of queries, with search profiles that are automatically executed at each database update ( alerts . SDls ). Because of the frequency of updating (see Section 3.2), at present this only makes sense for CASREACT. Although the printed current awareness journals, such as the Journal of Synthetic Methods, Current Chemical Reactions, Methods in Organic Synthesis, and Cheminform RX are all available in electronic form, both as in-house databases for MDL s REACCS or ISIS system, and, with the exception of Current Chemical Reactions and Methods in... 

CASREACT Database of abstracts related to reaction chemistry, including hazard/safety information American Chemical Society (Chemical Abstract Service)... 

Chemical Abstracts Service (CAS) has created a protocol for machine generation of multi-step reactions within a document from the single-step reactions which are input. This protocol is being used in the CASREACT database for both explicit and imphed multi-step reactions. Both the input data and the output are described. Special features of this tool include ... 

Bob Dana and colleagues at Chemical Abstracts Service presented a poster on the machine generation of multi-step reactions for the CASREACT system on STN International. The online version of FIZ s Cheminform database will be available on STN International also. Alex Parlow gave a poster presentation on the creation of Cheminform both as an electronic database (for onhne and in-house use) and as a printed product. 

SciFinder. SciFinder is an interface to the Chemical Abstracts family of databases. The CAPLUS file is the equivalent to the printed Chemical Abstracts from 1907 to the present. The Registry file of chemical substances is described above. CASREACT is a file of single- and multistep organic reactions drawn from selected organic journals. SciFinder provides a user-friendly, graphical interface that permits searching by topic, author, chemical structure, and substructure. Search results can be refined, analyzed, and displayed in a number of ways. SciFinder also provides links to the electronic full text of many papers. 

Figure 9 Reaction record from the STN CASREACT database (reprinted with permission of the American Chemical Society)...

As quite a number of reactions are, like other chemical information, first, or only, published in patents, these are an important source of reaction information, even though one would normally assume that new synthetic methods would also be published in the journal literature. Since 1991, reactions taken from patents have been included in CASREACT patents comprise less than 10% of the CASREACT database in 1997, compared to about 16% of the CA database. CrossFire plus Reactions contains many reactions from patents registered before 1980, when Beilstein ceased to index patents. About 14% of the reactions in CRDS/JSM and 10% of those in ChemReact originate from patents CCR includes only US patents, which contribute about 10% of the reactions and Cheminform covers no patents at all. 

CASREACT, as an online database, it is possible to search for reactions and reaction types, for catalysts and yields, for substructures and compound classes. Every two weeks - according to Chemical Abstracts - 3000 to 4000 new reactions are reported from the recent literature, complete with CA abstract, title of the publication and name of the author. 

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