CASREACT

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  

Cheminform RX, nowadays called the Cheminform Reaction Library, is distributed as an in-house version in a client-seiwer architecture by M DL Information Systems, Inc., San Leandro, CA, USA [22]. 

This tutorial describes briefly some of the search capabilities possible with Cheminform RX and MDL ISIS used as the retrieval system. In this tutorial, the CIRX database. of the years 1992-1996 arc used, containing altogether 334 855 reactions. 

a quei y must be drawn using the MOL ISIS/Draw program. By using this reaction query, a eurrent reaction search can be performed. This type of reaction retrieval compares the starting material and the product of the reaction query with all the reactions in the CIRX database. Both query structures must match exactly, including the implicit hydrogen atoms not shown in the reaction query. In this case, one hit is found in the CIRX databases. 

The next abstraction level of reaction retrieval is a so-called reaction substructure search in which both query structures arc considered as substructures. In the case of a reaction substructure search, no hydrogen atoms arc added internally during the execution of the search. Atoms which have their valencies not completely saturated are considered as open sites, where any hind ofelement could be bonded. 

This is a reaction database based on Chemical Abstracts, and contains information on a huge number of chemical reactions taken from publications during the period 1985-present. It has powerful graphic searching facilities and displays detailed reaction schemes, bibliographic information and abstracts. It is an important source of information for anyone about to attempt a chemical transformation with which they are unfamiliar. 

This is the electronic version of the Science Citation Index and can be searched by a variety of text inputs including keywords, author s name, institute name, and citation. Currently it covers the time period 1981-present and is a very rapid alternative to manually searching this invaluable publication. 

Although the database Chemical Abstracts allows one to search for chemical reactions, it lacks some search strategies which prevents classifying it as a typical reaction database. As a general rule, reaction databases contain search fields, which are exclusively designed for chemical reactions. This includes denomination and specification of 

To fill this gap. Chemical Abstracts offers access to the file CASREACT, which contains all reactions collected by CAS from journals since 1985 and 

Cheminform RX and Chemreact are further reaction databases. For searching older publications search the databases Beilstein and Gmelin (Sects. 7.10 and 7.11). 

Structures and substructures can be searched directly in CASREACT. The specialities of structure searches can be taken from the manual CASREACT User Guide and Building Structures on STN. As a learning file LCASREACT is offered. 

The AN numbers in CASREACT correspond to those in the CA File. Cross-references to CASREACT can be found in the CA database in the field Other Sources (OS). By using the Accession Number you can carry out simple crossfile searches from CA to CASREACT (Fig. 135). 

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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 Chemical Abstracts Service chemical reactions biblio., reaction, struc- ture >400 000 documents >6.6 mio reactions journals, patents STN commercial CD-ROM, online weekly WUW.CflS.OTg... 

Compounds are stored as connection tables (CT) in structure and reaction databases, e.g., Beilstein, Cmelin, CAS Registry, and CASREACT. 

CAS/STlS[Interna.tiona.1. CAS/STN offers stmcture searchable files such as Registry, Beilstein, MARPAT, CASREACT, and Gmelin a variety of learning files, eg, LRegistry, LBeHstein, LMARPAT, and LCASREACT and software products such as STN Express for on-line stmcture and substmcture searching. Chemical Abstracts Service, a division of the American Chemical Society, has pubHshed Chemical Abstracts since 1907 and joindy operates STN International with EIZ Kadsmhe and the Japan Information Center of Science and Technology. 

Fig. 1. Sample reduction of an ester group to the corresponding primary alcohol (CASREACT) (87) s(carboxyhc or carboxylate)/fg.rct (s) (primary...

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

CASREACT Chemistry Abstract Services 81 http //www.cas.oig, http //www.cas.oig/prod.html... 

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. 

CASREACT Reaction information for single- and multiple-step reactions from 1840 to the present. 

In addition a number of elecuonic databases are particularly useful for searching synthetic methods most notable amongst these being CASREACT and REACCS both of which allow access to a huge number of uansformations (see Section 17.3). 

CASREACT . 1840-. Columbus, OH Chemical Abstracts Service. Weekly. Contains single-step and multistep reaction information from journals and patent documents. Information consists of structure diagrams for reactants and products, CAS Registry numbers for all compounds listed, textual reaction information. Available online. 

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