Using Structures for Queries

To search databases using a chemical structure:

1. Draw a structure or import a structure file:

• Draw: Drawing and Editing Structures

• Import: Using the Structure Editor or on the My Files > Structures Page

2. Upload the structure:

• Uploading Structures in the Structure Editor

• Uploading Structures on the Structures Page
  
  Note: To successfully upload a structure, you must first open a structure-searchable file. To enter all structure-searchable files, open the STRUCTURE cluster.

  

  • CASREACT

  • DJSMONLINE

  • DRUGU

  • MARPAT

  • PS

  • REAXYSFILE

  • REGISTRY

3. When the structure uploads, an L-number generates (L1 in the example below). Enter the search (S) command, and then specify the type of search (EXA, FAM, CSS, or SSS), and scope of search (Sample (SAM), Full (FUL), Range (RAN), or Subset (SUB)).
   
   In the example below, I've specified a closed substructure search (CSS) with FULL scope.
   
   

Learn More

Drawing and Editing Structures

Importing a Structure

Uploading a Structure