CHEMCATS - Submitting a Structure Data File

Instructions

Information about chemicals from your catalog can be submitted to CHEMCATS® as structure files.

CHEMCATS accepts Structure Files in .sdf format only and highly recommends 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 (see CHEMCATS Supplier Data Submission)
    • Do not use special characters such as Greek, Chinese or Japanese characters, special chemical symbols, trademark or copyright characters.  Instead of special characters, write out the text equivalent for such characters.
  • End-of-record-delimiter ('$$$$')

To maximize visibility in SciFinder®, the following product details are strongly encouraged:

  • Availability (Maintained in stock, Typically in stock, Limited or intermittent availability, Synthesis on demand) new
  • Ships Within (1 week, 2 weeks, 4 weeks, 8 weeks, Over 8 weeks) new
  • Experimental Property field set to Available or Not Available (use Available if spectra data, such as NMR and Mass Spectra, can be provided upon request new
  • Price
  • Quantity

(see the CHEMCATS Category Attribute Table for details)


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:

Illustration of an SDF structure file

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