CHEMCATS® accepts Structure Files in .sdf format only. CHEMCATS advises against attempting to manually construct Structure Files because this increases the likelihood for 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.
Suppliers with large catalog offerings may be required to submit their information using the SDF format.
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
- 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 ('$$$$')
At this time CHEMCATS is only able to accept Structure Data Files in V2000 format. 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:
Send inquiries to chemcats@cas.org.