This tape contains three files

     nciopen.mol.Z    connection tables for 126705 compounds
                      in MDL's SDFile format
                      ( compressed with the unix compress command )

     nciopen.example  an annotated example of a connection table

     nciopen.readme   this text

The structures in this file are of the compounds in the NCI database
on July 27, 1993 that met three conditions:

  1) a complete connection table existed
  2) the compound was not covered by a proprietary agreement
  3) a CAS registry number was given for the compound 

The compressed file takes up about 11 Meg, the uncompressed file about 180 Meg.


What information is in?
     1)  The atomic symbol for each non-hydrogen node and the
         formal charge ( if any )
     2)  the bonds and bond order ( single, double, triple, aromatic )
     3)  two data fields:
           the NSC number ( NCI's internal ID ). field name NSC
           the CAS registry number.   field name CAS_RN

what information is NOT in?
     1)  no sterochemistry of any kind ( atom centered or bond centered )
         is given.
     2)  no coordinates are given;  they are all just set to zero.




Caveats and Disclaimers
     The collection and organization of this information was paid for by
federal government funds.  The files are NOT copyrighted and can be used
by anyone for whatever purpose they choose.  Although we believe the 
information in these files is correct, we can not guarantee either that
it is correct or that it is suitable for any particular purpose.



For more information

    On the MDL SDFile format:
    Dalby, A., et. al. J. Chem. Inf. Comput. Sci. 32:244-255 (1992)

    On a specific compound:
    Do a literature search using the CAS registry number.
    Please,  we simply don't have the resources to answer requests for
    information on specific compounds.

    On other questions:
    Dr. Dan Zaharevitz
    email -  zaharevitz@dtpvx2.ncifcrf.gov
    phone -  (301)496-8747
    FAX   -  (301)496-8333