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Administrator of search is indicated by the choice made in the structure pull-down menu found above the structure box. The following is a list of types of structure searching found in the Structure pull-down menu: • Substructure - identical to the structure drawn in addition to any records with other attachments at open positions of the structure • Exact Structure - identical to the structure drawn (hits isotopes) • Identity - identical to the structure drawn (does not find isotopes) including equivalent stereochemistry • Tanimoto Searching - similar to the structure drawn Drawing a structure in the box provided is facilitated by the ChemDraw toolbar. The ChemDraw toolbar makes particular pieces of a structure available with one mouse click. For more information about using the ChemDraw toolbar, please see “Drawing Chemical Structures” in the ChemDraw Manual. If the ChemDraw toolbar is not visible when you are ready to start drawing: 1. Right click anywhere inside the structure box. 2. Go to View>Main Tools. The ChemDraw Toolbar appears Similarity (Tanimoto) Searching The Tanimoto Similarity option finds structures that have structural features that generally correspond to those in the query. Similarity searches are usually indistinct. In a full structure similarity search, the results are guaranteed to include all those you would obtain from a substructure search with the same query and usually some additional hits. Similarity searches are useful if you have a general idea of the types of compounds you are looking for, but do not know the precise target compound. Similarity searching matches general structural features and not specific atoms and bonds. The application uses a Tanimoto calculation to determine if compounds are similar. How similar the results should be can be specified in the Preferences dialog box. For more information on setting preferences, see “Setting Your Display and Search Preferences” on page 184. Searching With Molecular Formulas Searching for molecular stoichiometry is accomplished with the inclusion of a formula query method. Formula queries consist of element symbols and element counts or ranges. When searching by formula, use the following rules: • Capitalize the symbols properly. • Use symbols that are one or two letters, and upper or lower case. • Use element counts that are single integers or ranges (two integers separated by a hyphen). If a count is omitted, it is assumed to be 1. • Note that formula searches are completely non-structural. The formula CH3CH2OH matches dimethyl ether and ethyl alcohol because both compounds have the same molecular formula: C2H6O. For example, the following searches really mean: Formula Results C6H6* Entries with 6 carbons and 6 hydrogens, plus any number of other elements in the formula field. Matches include C6H6, C6H6N2O. CH3CH3 2 carbons and 6 hydrogens. 174•ChemOffice WebServer CambridgeSoft Searching ChemOffice WebServer Applications
Formula Results For example, the following searches really mean: (CH2)3 3 carbons and 6 hydrogens. C6* 6 carbons plus any number of other elements. Molecular Weight Results 78.15 78.145 to 78.155. 78 77.5 to 78.5. C6 N1-3* 6 carbons and between one and three nitrogens, plus any number of other elements. Matches include C6H7N and C6H5NO2. 89.5–90.5 89.5 to 90.5. 90.05–91.05 90.05 to 91.05. Searching With Numerical Ranges All numeric fields allow the inclusion of one particular number or a range of numbers. The Molecular Weight field is an example of a numeric range field found in the Sample Application. If a numeric search is performed with one number, the application will interpret the number as a range. For example, if 78 is entered, the range used spans .5 above and .5 below the number (77.5-78.5). When searching by molecular weight, use the following rules: • To search over a range of weights, use a hyphen between the values at either end of the range. Ranges may also be indicated using inequality operators () together with the AND operator. • Note that the number of significant digits determines the precision of the search. A hit is any value that rounds off to the query. 90–100 90 to 100. >=90 and 90 and
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ChemOffice.Com ® ChemOffice ® Ent
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License Information ChemOffice, Che
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· Licensed users of ChemOffice Ent
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computer, except as provided below.
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Q: IS IT OK TO COPY MY COLLEAGUE’
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A Guide to CambridgeSoft Manuals An
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Administrator Viewing Marked Record
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Administrator Formgroup . . . . . .
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Administrator Logging Off . . . . .
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Administrator 2• CambridgeSoft
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Administrator Submitting Documents
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The Registration System log in page
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Function Name Description Administr
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CAMBRIDGESOFT ChemOffice Desktop to
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CS ChemOffice Software Suites ChemO
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DESKTOP CS E-Notebook Electronic Jo
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DESKTOP CS Chem3D Molecular Modelin
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ENTERPRISE ChemOffice WebServer Ent
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ENTERPRISE Oracle Cartridge Enterpr
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KNOWLEDGE E-Notebook Enterprise Des
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KNOWLEDGE Document Manager Desktop
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KNOWLEDGE 21CFR11 Compliance Electr
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CHEMICAL ChemACX Database Available
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CHEMICAL The Merck Index Chemistry
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CHEMICAL Chemical Databases Referen
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CONSULTING & Consulting & Services
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CS Software Problem Report For fast
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