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Administrator either side) is part of the reaction center. The rest of the structure is unchanged from the reactant to the product: O F Cl F Cl By default, E-Notebook does not consider reaction centers in the search. In order to include the reaction center in the search, you must select the Map Reaction Centers checkbox before running the search. For example: F will only hit the reaction shown above if the Map Reaction Centers option is not selected. The reason for this is that, although there is a C-F bond in the target reactant and a C-Cl bond in the target product, these bonds do not participate in the reaction, which affects another part of the compound. When creating reaction queries, it is important to consider what sort of information you really wish to find. Suppose you want to convert n-decanal to n- decanol: OH Cl Are you really interested in these two compounds exclusively? You might be interested in any reaction that converts a straight-chain aldehyde to the alcohol: H H H O Since the corresponding n-octanol -> n-octanol reaction would probably occur under very similar conditions, it is a reasonable reaction to look at. Generally, you want to use substructure queries that include little beyond the reaction center in question when you are searching for reactions. Atom-to-Atom Mapping In chemical structure fields, you can specify atom maps. These maps can be used during searching to resolve certain type of structure hits. Consider a simple esterification reaction: O OH OH Does the ester oxygen come from the acid or the alcohol? You specify the fate of individual atoms through an atom-to atom map. In reality, the ester oxygen in this reaction originates in the alcohol, so the atom-to-atom map looks like this: H O H O H OH H 2 O O 3 O 3 O OH 6 1 1 Rxn 2 OH 4 5 2 Rxn O 6 5 H 2 O 4 OH 464• Searching <strong>CambridgeSoft</strong> Chemical Structure Search
By matching numbers across the arrow, you can see where atoms move during the course of the reaction. The other reaction (not observed experimentally) in which the ester oxygen comes from the acid, would be mapped like this: 1 3 O 2 OH 4 5 E-Notebook uses atom-to-atom map information to determine the reacting centers for reactions. If only some atoms are mapped, E-Notebook uses that information and does not worry about the specific fates of other atoms. Foe example, if you do not know (or do not care) about the mapping of certain atoms, you can leave them unspecified in the-atom-to-atom map. Searching for Reactants If you know what starting materials you are interested in but do not know their products, you might perform a reactants query. A reactants query is very similar to a reaction search, except that there is nothing to the right of the arrow. For example, consider the query: O Rxn OH 6 1 3 O 2 O Rxn 4 5 H 2 O 6 Searching for Products If you know the desired end product but not how to get there, you can do a products query. A products query is similar to a reaction search, except that there is nothing to the left of the arrow. For example, consider the query: If you are doing a substructure search, this finds any reactions in which bicyclo[2.2.1]heptane or a compound containing its substructure is produced. Searching with the Search Location Field The search location field makes it possible for you to select the specific branch of the collection tree over which your search is conducted. To use the search location field: 1. While in Search mode with a search form displayed, click the Search In... checkbox to activate the field. O O If you are doing a substructure search, this finds any reactions in which maleic anhydride or a compound containing a maleic anhydride substructure is consumed or transformed. The Collection Tree appears. E-Notebook 2. Then, either: <strong>ChemOffice</strong> 2005/E-Notebook Searching • 465 Searching with the Search Location Field
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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 Chapter 28: Introduci
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Administrator 26 •Chem3D Basics C
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Administrator In the Measurements t
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CAMBRIDGESOFT ChemOffice Desktop to
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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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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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