Multi-file Structure Searching on STNext®

• Create a chemical structure in STNext

• Search the structure in multiple databases

• Duplicate remove

• Display portions of records of interest along the way

Agenda

STNext – https://next.stn.org

The Unified Structure Search Solution of STNext

DWPIMDerwent Chemistry Res.~ 3.2 M structures ~ 2.1 M structures

CAS REGISTRYSM

> 140 M structures MARPAT®

~ 1.2 M structures

Single query structure for all structure files

Query Structure

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• Use the STN Structure Editor– Draw the structure– CAS RN®– InChI String– SMILES– Import structure

• .cxf, .mol, .str

Create a Chemical Structure in STNext

• Use the STN Structure Editor

Create a Chemical Structure in STNext

STNext Structure Editor6

The text box for inputting CAS RNs, InChI keys (not strings!), or SMILES.

Compound – Xyzal® info found on wikipedia.org7

Compound - Xyzal8

• Change nodes and bonds– Change Cl to R1 group

• Change attributes– Ring lock one of the benzene rings

• Save changes under a new name

Modify a Chemical Structure in STNext

Modified Xyzal structure10

This structure now has an R1 group (defined as Cl, OH or methyl) instead of the Cl, and the benzene ring is ring locked.

• Four structure searchable databases on STNext– Derwent structure databases - DCR and DWPIM – CAS structure databases – REGISTRYSM and MARPAT®

• Upload structure into one of those four databases– You MUST be in one of these four databases before you upload the structure!

• Run structure search in that database– EXA, FAM, CSS, SSS

• Consider order of databases

Search across multiple databases

Upload structure into STNext session

Note: You must be in a structure searchable database (i.e., DCR, DWPIM, REGISTRY, or MARPAT ) to upload structures.

Search the structure in all relevant databases

L1 = Upload of structure.

L2 = DWPIM substructure search.

L3 = DWPI patent family search for records with DWPIM hits.

L4 = DCR substructure search.

L5 = DWPI patent family search for records with DCR hits.

L6 = DWPI records (from DWPIM hits) ORedwith DWPI records (from DCR hits.)

DWPI display – BIB portion

Note: The DISPLAY format for this example is BIB HITSTR AHITSTR.

DWPI display - HITSTR portion

DWPI display - AHITSTR portion

Search the structure in all relevant databases

L7 = MARPAT substructure search.

L8 = REGISTRY substructure search.

L9 = HCAplus records with MARPAT hits.

L10 = HCAplus records with REGISTRY hits.

L11 = HCAplus records (from MARPAT hits) ORed with HCAplus records (from REGISTRY hits.)

L12 = Limit L11 to patent records.

Unique hits from HCAplus results

L13 = TRANSFERring WPINDEX patent numbers (and their corresponding kind codes) into HCAplus.

L14 = Matches found in HCAplus.

L15 = Patent numbers not found in HCAplus.

L16 = Unique HCAplus hits.

Patent Family Manager

Patent Family Manager – Remove Twin Basics

Patent Family Manager search sets

Note: The Patent Family Manager removed 12 duplicate records.

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Final thoughts and Summary

• STN has multiple structure searchable databases, and in many cases the same structure can be searched across those databases

• Sometimes a structure will need to be tailored to a specific database as per that database’s indexing rules

• Consider iterative searching to see what each variation uniquely captures

CAShelp@cas.orgSupport:www.cas.org

FIZ Karlsruhehelpdesk@fiz-karlsruhe.deSupport:www.stn-international.de

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