Re: data base and software for organic compounds

[kpc23%CAS.BITNET (+ at +) OHSTVMA.ACS.OHIO-STATE.EDU (Kevin P. Cross Ext. 3192 Room 2209B)]

This is not meant as an advertizement, just a response to
 your question.
      Chemical Abstracts Service currently has 3D CONCORD-generated
 coordinates for over 5 million (and growing) organic structures
 available on the STN REGISTRY file for downloading.  Although 3D
 substructure searching of these coordinates is not available (this
 is a current area of research), 2D exact, substructure, and family
 searches can be used to find structures of interest.  Those
 structures that are flagged as having 3D coordinates, can be
 downloaded in either SYBYL or ALCHEMY format.  There are costs in
 both searching and downloading structures, however, academic
 discounts are available.
 Local 3D database searching software is available from
 MDL, Tripos (forthcoming), Chemical Design Ltd., and
 presumably, other PC-based systems.
 I assume you are already familiar with Cambridge's
 3D search software and database.
                                         Kevin P. Cross
                                         Research
                                         Chemical Abstracts Service
                                         kpc23 (+ at +) cas
 P.S. I am NOT a marketing person.