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PubChem Substance
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Compound Database
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Bioactivity Database
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Entrez PubChem Compounds
Hints on using PubChem Compound
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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
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