Structure searching in CAS Online using STN Express:
An introductory workshop
Types of structure searches: Exact search
- Exact search retrieves substances which match the query exactly
- All positions in the structure are blocked for further substitution
- All query rings are isolated
- No variable nodes are allowed in the query
- Variable bond values are allowed in the query
- Retrieves all substances having the same “connection table”
- Unsubstituted substance
- Stereoisomers
- Isotopically labelled substances
- Radicals
- Ions
- Homopolymers
- Exact search may be used to find corresponding records in other structure searchable files (e.g. CASREACT)
- Exact search will add hydrogens to all vacant positions
- Exact search will not permit any other non-hydrogen atoms to be present