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Compound Data

You can perform a Compound Data search when you select the Index Chemicus index or when you select both the Index Chemicus and Current Chemical Reactions indexes. If your institution subscribes to only the Index Chemicus index, then the system returns only compound records.

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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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Compound Data Search

1. Go to the More Settings section of the Structure Search page and select the timespan that you want to search.

2. Select the chemical indexes that you want to search. They include Index Chemicus and Current Chemical Reactions.

3. In the Compound Data section, enter your search term(s) in one or more of the Compound Data search fields. You can enter up to 11 different terms joined by search operators.

4. If you want to specify a compound's role in a reaction, select one of the following check boxes.

   Role	Definition
   As Reactant	A reactant changes chemically in the course of a reaction. Reactants appear to the left of the reaction arrow.
   As Product	The compound created by the reaction. Products appear to the right of the reaction arrow.
   As Catalyst	A compound that affects the rate of the reaction but does not change chemically in the course of the reaction.
   As Solvent	A liquid used to dissolve or disperse other materials in a solution.

   Note: All check boxes are cleared as the default setting. When all roles are cleared, the system automatically searches for reaction information for each check box option.

   When you specify one or more roles, then by definition you are searching for specific reaction information. These roles do not apply to the Index Chemicus index.

5. [Optional] Scroll up to the Structure Drawing section and create a chemical structure query.

6. [Optional] Scroll down to the Reaction Data section to enter chemical reaction search terms.

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

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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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Compound Data Fields

Compound Name

Enter the name of a natural product or a compound name without a prefix. For example:

• Mycotrien*
• Carbacyclin (finds reactant and product data such as (+/-)-Carbacyclin)
• C60 or C-60 OR fullerene* OR buckminster*

Note: You cannot search on characters such as +/- in the Compound Name field.

Remember that the product uses an implicit AND operator when you enter two or more adjacent chemical terms in the same field. For example:

• Gly Asp Ser is the same as entering Gly AND Asp AND Ser in the Compound Name field.

Keep in mind that you can enter hyphenated terms with or without the hyphen. The product returns the same number of results. For example:

• Gly-Asp-Ser is the same as entering Gly Asp Ser in the Compound Name field since an implied AND Boolean is used by the search engine.

Enclose terms within quotation marks ( " " ) if you want to search for exact chemical phrases.

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Compound Biol. Act.

Click the Biological Activity List link to go to a search aid where you can search for a biological activity to add to your search. A search aid allows you to select one or more search terms that you can add to your search query.

For example, the following are just some of the terms that you can find in the Biological Activity List search aid.

• Acetylcholine Atagonistic Activity
• Calcitonin Gene-Related Peptide Antagonistic Activity 
• Deixyhypusine Synthase Inhibiting Activity

Remember that the product uses an implicit AND operator when you enter two or more adjacent chemical terms in the same field. For example:

• Acetylcholine Atagonistic Activity is the same as entering Acetylcholine AND Atagonistic AND Activity in the Compound Biol. Act. field.

Keep in mind that you can enter hyphenated terms with or without the hyphens. The product returns the same number of results. For example:

• 11-Beta-Hydroxysteroid Dehydrogenase* is the same as entering 11 Beta Hydroxysteroid Dehydrogenase* in the Compound Biol. Act. field.

Important Note: See Selecting Multiple Terms from the Biological Activity List for guidelines on how to search this field using terms selected from the search aid.

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Molecular Weight

Enter a single value preceded by the greater than (>) or less than (<) sign. You can also use the ≥ and ≤ relational operators. For example:

• >500
• <1000
• Between 50 AND 75

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About Compound Data Searches

If your institution subscribes to both Index Chemicus and Current Chemical Reactions , then a Compound Data search will create two sets of results: a set of compound records and a set of substructure reaction records. Your Compound Data search query will be listed twice in the Search History table. A search for a compound might find 25 compound records and 10 substructure reaction records. The 25 compounds will belong to one set and the 10 reactions to another set.

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Truncation

You can use right-hand truncation in all text fields.

Enter at least one character in a field followed by the:

• Asterisk (*)
• Question mark (?)

For more detailed information, see Wildcards.

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Boolean Operators

You can use the following Boolean Operators in all text fields:

• AND
• OR
• NOT

Note: Structure Search does not support the use of the SAME and NEAR Booleans.

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Relational Operators

You can use the following numerical operators in all numerical fields.

• < (less than)
• > (greater than)
• ≤ (less than or equal to)
• ≥ (greater than or equal to)
• = (equal to)
• Between

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Between Operator

Selecting the Between option from any of the numerical fields brings up a new field in which you can specify a second value. The system will return results in which the value is between the value that you enter in the Between field and the value that you enter in the And field.

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Information About ...

• Structure Search
• Structure Drawing
• Compound Details
• Compound Results
• Reaction Data
• Reaction Details
• Reaction Results