ChemSpider supports the use of chemical structures as search queries. There are lots of different ways that you can input your structure. This page will outline how to perform stucture searches to find an exact match. However, ChemSpider aslo supports substructure searches of similarity searches, which will be covered in in a separate page.

Structure Search

STEP 1

Select the More Searches menu from the top toolbar and choose Structure Search from the dropdown menu. Click on the structure picture to open the ChemSpider Input Chemical Structure dialog. The Draw Structure tab may be selected(default setting) but this tab may not not be your current default setting.

STEP 2

There are three ways to enter a chemical structure:

1. Select the Convert identifier to structure tab. This tab allows you to enter a chemical name and auto-generate a structure by selecting Convert.

Click Accept to accept the structure or Draw Structure to change features of the structure. For example you might want to change the pre-defined stereochemistry of the bonds. On completion of the editing of the structure you can Clean Molecule, Accept or Cancel.

2. Alternatively, you can draw the structure in your favourite drawing package and save it as a mol, sdf, cdx or skc file to your desktop. You can then upload the file to ChemSpider using the Load button. This is also the way to use any existing structure files you have in a ChemSpider search.

There are also options to Load a structure from a JPEG or GIF image, which will run an OCR process and let you correct any errors before accepting the structure.

3. You can also draw the structure using one of the structure drawing applets available in ChemSpider. Click on the left pane of the Structure tab to activate and select the tools.

 STEP 3

On selecting Accept, the structure is loaded in the Structure panel and Exact search is selected by default. Click on Search and on completion of the search, the following data is displayed.