Hints on using PubChem Compound To search by chemical properties

	About the Database
The PubChem Compounds Database contains validated chemical depiction information provided to describe substances in PubChem Substance. Structures stored within PubChem Compounds are pre-clustered and cross-referenced by identity and similarity groups.  Additionally, calculated properties and descriptors are available for searching and filtering of chemical structures.

 

The PubChem Compound Limits page provides is a very useful way to rapidly perform complex searches.  Select the Limits tab or go to the Limits page to begin any of the examples below. Examples: Chemical Property Range Searches Which compounds do not violate the "Lipinski Rule of 5"?     1.  In the Chemical Property Search section:            a.  For the Molecular Weight (MW) range, type 0 and 500 in the from and to text boxes, respectively            b.  For the Hydrogen Bond Donor Count (HBD) range, type 0 and 5 in the from and to text boxes, respectively            c.  For the Hydrogen Bond Acceptor Count (HBA) range, type 0 and 10 in the from and to text boxes, respectively            d.  For the XLogP range, type -5 and 5 in the from and to text boxes, respectively     2.  Push the Go button in the top Search bar Simple Elemental Searches of the PubChem Compounds Which compounds contain Gallium?     1.  In the Specify Required Elements section, select the checkbox to the left of the Ga atomic symbol     2.  Push the Go button in the top Search bar Which compounds contain Carbon, Nitrogen, Oxygen, and Fluorine?     1.  In the Specify Required Elements  section select the checkboxes to the left of the C, N, O, and F atomic symbols     2.  Push the Go button in the top Search bar