Compound registry and search system

The structure entry system was designed to accommodate rapid error-free structure entry, with much consideration given to structure diagram cosmetics. It was also designed so that it could be easily incorporated into the compound registry and search system with little or no modification. For that reason, we will present an operational overview of the graphical structure entry system, focusing in particular on its use in the creation of the structural database. 

The compound registry and search system provides the graphical usei Interface, Interactive command language, search functions, and database management support which allow compound-associated Information to be added to the database and existing data to be modified or queried. The registry facility Is available on a restricted basis to those users with authority to update the compound database. On the other hand, the query facility is available to all users and allows search, display, and hard copy output of the various types of Information stored In the database. 

Initial work on the incorporation of biological Information into the compound registry and search system will deal mainly with data that is already being captured on a routine basis for computer input and storage. This Includes screening results in which the biological response of compounds to a variety of test screens is indicated by numerical activity values or binary activity assignments (actlve/lnactive). Additional data types to be Incor-... 

CA Search Data-Star, DIALOG, ORBIT, Questel, etc Chemical Abstracts Service international, chemistry limited bibhographic data deep indexing of chemical concepts compound registry searchable by stmcture on Questel and by name and molecular features on other systems... 

The data base that is used in the CNMR search system consists currently of 4,100 CNMR spectra (3). As in the case of the MSSS, every compound has a CAS registry number, and all exact duplicate spectra have been removed from the file. A specific compound may still appear in this file more than once, however, because its CNMR spectrum may have been recorded in different solvents. The CNMR file is still small but is growing at a fairly steady rate and should benefit considerably from recent international agreements to the effect that all major compilations of CNMR data will, in the future, be pooled. 

Our full structure search system determines the possible Chemical Abstracts Service (CAS) registry numbers and internal compound numbers for a given structural drawing. Additionally the user can select from a set of predefined keyword profiles and submit a job for CAS ONLINE. A minicomputer will set up the query, call the host system, perform the search, capture the answers and inform the user that the job was successfully completed. The user can now play back the answers at his terminal with structural formulae, bibliography and abstracts. The only activities are structure drawing, menu selection, waiting and scanning the results. 

The Registry of Toxic Effects of Chemical Substances (RTECS) is published annually by the US National Institute for Occupational Safety and Health (Ohio). The computerized version, which contains data on over 40000 compounds, is available via the TOXLINE system of the US National Library of Medicine and the Chemical Information Service (CIS), sponsored jointly by the National Institutes of Health and the Environmental Protection Agency, Washington. Within CIS there exists also a powerful structural search system known as SANSS (Structure and Nomenclature Search System) which provides... 

As shown by the first prompt there are four types of search, of which we will discuss two exact and substructure (SSS). In an exact search, only information regarding exactly the stracture given will be retrieved, but even so there may well be several answers, because CA treats stereoisomers and isotopically substituted compounds as separate answers. At the conclusion of the search the system gives the number of answers, (e.g., 4). We may now look at the four answers by using the display command. As in the CA File, there is a choice of display formats, but if we choose SUB we will get (1) the Registry Number, (2) the approved CA index name, (3) other names that have appeared in CA for that compound, (4) a structural formula, and (5) the number of CA references since 1967, along with a notation as to... 

Both common and systematic names of compounds are used throughout this volume, depending on which the Editor-in-Chief felt was more appropriate. Preparations appear in alphabetical order of titles of the synthetic procedures. The Chemical Abstracts indexing name for each title compound, if it differs from the title name, is given as a subtitle. Systematic Chemical Abstracts nomenclature, used in both the 8th and 9th Collective Indexes for the title compound and a selection of other compounds mentioned in the procedure, is provided in an appendix at the end of each preparation. Registry numbers, which are useful in computer searching and identification, are also provided in these appendixes. Whenever two names are concurrently in use and one name is the correct Chemical Abstracts name, that name is adopted. For example, both diethyl ether and ethyl ether are normally used. Since ethyl ether is the established Chemical Abstracts name for the 8th Collective Index, it has been used in this volume. The 9th Collective Index name is 1, l -oxybisethane, which the Editors consider too cumbersome. The prefix -is deleted from M-alkanes and n-alkyls. All reported dimensions are now expressed in Systeme International units. 

Access to all this information is provided by the Index Chemicus Registry System (ICRS), which contains records of new compounds and associated data on magnetic tape (6). Structures are described by the Wiswesser Line Notation (7), a system for describing chemical formulas in terms of a linear groups of symbols. A recent development is the ICRS Substructure Index (G5), which enables manual searches to be made for new chemical information, and is based on the occurrence of fragments of structures, the most common of which are illustrated as conventional structural diagrams. 

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