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Structure Drawing

Follow these steps to create a compound or reaction structure and to search for records containing the compound or reaction.

  1. Select Current Chemical Reactions and/or Index Chemicus. Clear the check boxes of the other citation indexes that appear under the More Settings section of the page.

  2. Draw a compound or reaction structure using the Accelrys JDraw applet that we provide.

  3. Right-click on your chemical structure to display an atom/bond contextual menu in which you can modify Atom Properties or Bond Properties.

  4. Select the appropriate options to apply to your chemical structure.

  5. Select a search mode:

    Substructure to find compounds or reactions that contain what is in the Structure Drawing window.

    Exact Match to find compounds or reactions that exactly match what is in the Structure Drawing window.

  6. [Optional] Scroll down to the Compound Data section and/or to the Reaction Data section to enter chemical text queries.

  7. Click the Search button to go to the Reaction Results page or the Compound Results page.

For practice, try drawing this simple compound structure query.

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After you click Search, the system takes you to either the Reaction Results page or the Compound Results page. For example:

  • If you only select the Index Chemicus index, the system takes you directly to the Compound Results page.

  • If you select both chemical indexes, but no reaction records are found that matches your chemical query, the system takes you to the Compound Results page.

  • If you select both chemical indexes, and the system finds both reaction and compound records, the system takes you to the Reaction Results page.

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Search Logic and Rules

The system uses an implicit AND operator when you enter two or more adjacent chemical terms in the same field or when you initiate a search in which you have entered chemical terms in multiple search fields. For example:

  • Apoptosis AND Antineoplastic finds the same number of compound records and reaction records as Apoptosis Antineoplastic.

Enclose terms in quotation marks if you wish to search for exact chemical phrases. For example, enzyme activity retrieves compound records that contain the phrase "enzyme inhibiting activity" or "enzyme activity". However, "enzyme activity" only retrieves compound records that contains the phrase "enzyme activity".

These rules apply to the following chemical text fields.

  • Compound Name
  • Compound Biol. Act
  • Reaction Keyphrases
  • Reaction Comments
  • Other

Parentheses in Structure Search Queries

You do not have to use parentheses in your search queries. For example, the following seach queries return the same number of results as Gly AND asp OR ser NOT val.

  • (Gly AND asp OR ser NOT val)
  • (Gly AND (asp OR ser) NOT val)
  • (Gly AND asp OR (ser NOT val))

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