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Administrator Bond Type Wavy specifies stereochemistry “either” at both ends Hollow Wedged same as Wedged Dative Description same as Single Hydrogen atoms in the query must match hydrogens in the target when the query hydrogen is at the end of an explicit bond. The matched hydrogen in the target may be implicit in an unlabeled carbon atom. H O Double target must have double bond; stereo dictated by geometry H N finds any of: does NOT find any of: OH Double Either target must have double bond; any stereochemistry ok HN O Cl O NH 2 Double Bold same as Double H Br OH O OH Triple target must have triple bond here H Br N NH 2 H H OH NH 2 Substituents In ChemFinder, a substituent is defined as a nonhydrogen atom connected by a bond of any order. For example, a carbonyl oxygen is a substituent of the carbonyl carbon. All unfilled valences in the query may be filled by hydrogen atoms or by non-hydrogen substituents. The normal valence of an atom is determined from data in the Periodic Table window. For example, carbon has a valence of 4, while sulfur has valences of 2, 4, and 6. Any explicit charges, radicals, or query properties modify the normal valence. For example, a carbocation has a valence of 3. Hydrogen atoms in the query may match nonhydrogen substituents in the target if the hydrogen in the query is implicit on an unlabeled carbon atom or heteroatom. Charges and Radicals Charges or radicals specified on atoms in the query must match those in the target. Uncharged atoms in the query may or may not match charged atoms in the target, depending on the state of the appropriate check box in the Search tab of the Preferences dialog. The valence of a charged atom is taken to be the valence of the isoelectronic neutral atom. With a substructure search, the query: N + 678• Structural Query Features <strong>CambridgeSoft</strong> General Properties
finds any of: N Br O OH N Isotopes does NOT find any of: Isotopic labels specified in the query must match the target. Unlabeled atoms in the query match unlabeled or isotopically labeled atoms in the target. Additionally, D is treated interchangeably with 2 H, and T is treated the same as 3 H. With a Substructure Search, the query: finds any of: Cl NH 2 D O H H 13 C OH NH 2 OH NH 2 OH does NOT find any of: Stereochemistry Stereochemistry specified on the query must match the target if the relevant Match Stereo item is selected in the Search tab of the Preferences. Stereochemistry is specified at a tetrahedral site by using stereo bonds (up, down, either). Stereochemistry about a double bond is specified by the geometry of the drawing. ChemFinder cannot currently interpret other stereochemistry types (allenic, square planar, octahedral, etc.) and ignores them during a search. When evaluating a possible match, the following rules are applied: • Unspecified stereochemistry (a plain bond) may match any stereochemistry (either a wedged, hashed, bold, or a plain bond). • Specific bond types need not match as long as the overall stereochemistry at a given atom does match. • Implicit hydrogens are taken into consideration in both the query and the target if doing so helps to determine the chirality of a stereocenter. With a full structure search and the Match Tetrahedral stereo option selected, the query: HO O 13 C O D HO 13 CH 3 T finds any of: OH does NOT find any of: 2 H O 13 CH 3 O 13 CH 3 D O D D 13 C HO Appendices <strong>ChemOffice</strong> 2005/Appendix Structural Query Features • 679 General Properties
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· Licensed users of ChemOffice Ent
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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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Chapter 31: Changes and Audit Trail
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Administrator Tutorial 7: Docking M
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Administrator Connection Table . .
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Administrator Specifying Properties
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Administrator Undoing Changes . . .
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Administrator Chapter 28: Introduci
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Administrator Atom Properties . . .
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Administrator Deleting a Field Type
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Administrator Example 2. . . . . .
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Administrator the activation each t
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Administrator The following table d
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Administrator • Bond Angles—Dis
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Administrator The Building Toolbar
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Administrator The Calculation Toolb
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Administrator • In the Model Sett
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Administrator In the Measurements t
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Administrator Tutorial 7: Docking M
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Administrator To save the iteration
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Administrator Determine the raw spi
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Administrator atoms are relatively
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Administrator The following table d
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Administrator When Correct Atom Typ
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Administrator To use the same text
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Administrator Example 2. Building a
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Administrator copied into blank tab
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Administrator 3. Type the atom type
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Administrator Clean Up Structure or
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Administrator Refining a Model Afte
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Administrator Selecting Multiple At
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Administrator New in Chem3D version
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Administrator • Second Positioned
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Administrator • Semiempirical Ext
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Method Type Advantages Disadvantage
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Administrator A variety of other ba
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3. From the Calculations menu, poin
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Administrator staggered form. The m
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Administrator The procedures assume
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Administrator improvements in each
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Administrator • Overall errors in
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Administrator To search over a list
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When you release the mouse button,
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Administrator 250•ChemFinder Tuto
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The Open dialog box appears. To cho
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A data source tree appears, contain
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ChemFinder saves the form with a .c
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Administrator To save a metafile fr
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Administrator • Rich Text—displ
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Administrator Adding a Data Box Men
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Administrator 282•Relational Data
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CAMBRIDGESOFT ChemOffice Desktop to
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CS ChemOffice Software Suites ChemO
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ENTERPRISE ChemOffice WebServer Ent
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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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RESEARCH & Registration System Chem
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RESEARCH & Inventory Manager Chemic
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RESEARCH & CombiChem Enterprise Des
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RESEARCH & BioAssay HTS Biological
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RESEARCH & BioSAR Browser Biologica
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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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