Query Examples:
Text Searches
Chemical Property Range Searches
The Limits tab provides a convenient way to search by chemical properties. Here are few examples:
Which compounds' molecular weights are between 100 and 200 ?
1. In the Chemical Property Search section: For the Molecular Weight (MW) range, type 100 and 200 in the from and to text boxes, respectively
2. Push the Go button in the top Search bar
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
Note that compound properties may also be searched directly. e.g. to search compounds with molecular weight between 100 and 200: Enter "100:200[mw]" in the Search textbox and press the Go button, you will get the same result.
Simple Elemental Searches
The Limits tab also provides a way to search by chemical elements. e.g.
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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