Information on Submitting a Structure Data File (.sdf)
CHEMCATS accepts Structure Files in .sdf format only. CHEMCATS advises against attempting to manually construct Structure Files because this increases the likelihood for small errors in formatting and accuracy that may make your data unusable. Instead, CHEMCATS suggests that you electronically generate your .sdf using molecular drawing or other chemical data processing software.
Each record must contain the following:
- Header Information (four lines in standard format)
- Connection Table
- Please include salt data in the connection table and not in a separate tag field
- If your compounds have chiral centers, please contact us for further information regarding proper file format.
- Tag information
- Unique catalog ID (required)
- Other standard data fields
- Please limit the use of special characters in your submission, i.e., Greek letters, special chemical symbols, trademark or copyright characters. We recommend that you write out the text equivalent for such characters.
- End-of-record-delimiter ('$$$$')
At this time CHEMCATS is only able to accept Structure Data Files in V2000 format. Support for V3000 is not available at this time. If you have any concerns regarding the format of your file, please contact chemcats@cas.org.
The following is an example of a structure file containing two records:
Information on Submitting an Excel File
Each record should contain:
- Chemical name (required)
- CAS Registry Number (strongly preferred)
- Catalog or order number (preferred)
Please send your Excel file in a format similar to the example below:
- Each product is contained in one row with one column dedicated to a particular data type
- If multiple pieces of information are to be contained in a cell, please use a semicolon to delimit each new piece of information (please see example above).
- For price and quantity information, please only include one price per quantity of product. We would be happy to include an additional note with your catalog regarding special pricing, order information or availability of products, however, we cannot list multiple prices for equivalent quantities for any given catalog entry.
- If your CAS Registry Numbers are converted to date-format in Microsoft Excel (ex. 1821-12-1 appears as 12/1/1821), please place a single quote before the registry number in your spreadsheet. This will prevent erroneous auto-formatting.
- Please limit the use of special characters in your submission (ex., Greek, Chinese or Japanese characters, special chemical symbols, trademark or copyright characters etc.) We strongly recommend that you write out the text equivalent for such characters.
- Images of chemical structures included in your file will not be included in CHEMCATS. Files without any images are preferred.
Please note: Deviation from this standard format could delay the addition of your products to our database.
Send inquiries to chemcats@cas.org.
Updated 11/4/2010 2:05:52 PM
