Do you ever…

…wish you could explore the chemistry around a specific disconnection? 

SYNTHIA™ may be able to help!

You can tell SYNTHIA™ to find pathways including reactions that make a particular disconnection by marking the corresponding bonds as Reaction Center. 

How do I define the bonds that I want to disconnect?

You can mark these bonds as Reaction Centers in the molecule editor while you are setting up your analysis. Start by highlighting the bonds you would like to see disconnected and double click on one of the selected bonds to open the bond menu.

Double click on one of the selected bonds opens the bond menu. Under ‘Reaction Center’, select ‘Center’ and click ‘Apply’. 

The highlighted bonds are now defined as Reaction Center, and a pound sign is displayed across them.

When you are done marking the bonds you would like to see disconnected as Reaction Center, select your analysis parameters and start the analysis. Once the analysis is started, SYNTHIA™ will select pathways that include reactions forming the highlighted bonds.

This feature could be used for exploring new synthetic routes by forcing results through reactions you have not tried yet, or to check which reactions may be used to make a particular bond.  

Something to remember…  

You may want to increase the number of iterations for your analysis. This will give SYNTHIA™ a chance to explore more options to make the bonds defined as Reaction Center. Start with 2000 to 5000 iterations for a simple molecule. For a complex molecule, with stereocenters or complex ring systems, increase the number to 10000 iterations. You can always stop the analysis when you are satisfied with the suggested results.

Try it for yourself! Explore bonds as Reaction Center today!