Enumeration of library with macrocycles of varying ring size

Hi,





I am trying to use reactor to enumerate a library that will generate macrocycles with varying ring size by a RCM reaction. However, reactor is only generating one ring size and is not enumerating the other ring sizes. A simplified example would be to react C=CCCN with O=C(Cl)CC=C, O=C(Cl)CCC=C and O=C(Cl)CCCC=C, respectively, followed by RCM. How can I specify in reactor, that an R group can be either of C, CC, CCC?

All depends on your reaction definition, so without seeing it, it is difficult to advise modifications. In general, this is a two step reaction, that should be defined in two separate steps. The products of the first step (amide formation), should be the reactants of the second step (RCM).





On the other hand, you can even define both steps in a single reaction (though, I would not recommend it), you can use link nodes for example for the representation of variable chains lengths. (right click on the atom and select Link node menu). But there are some tricky alternatives as well.

Thanks Gyuri, works like a charm. I like your software more and more, and start to wonder why I have ever used something else.

No problem, thank you for the nice words, they should appear on our front page. :)