Multiple R-group ligands for Markush generation

Hi,


is it possible to have R1 and R2 as the same ligand?


Just for convenience, I could also say R1 = F,Cl,OH NH2


and then just have R1 on the whole molecule (see 16 markush smiles)





Although I can define R1 comma R2 it does not work like in the screenshot


which is shown for illustration. See the two attached examples.


Thank you


Tobias

TobiasKind wrote:

is it possible to have R1 and R2 as the same ligand? Just for convenience, I could also say R1 = F,Cl,OH NH2 and then just have R1 on the whole molecule (see 16 markush smiles)

Yes, that is possible. An R atom can appear multiple times in the Markush structure. The different occurrences will be handled separately. (So they can be substituted by different definitions.)

TobiasKind wrote:

Although I can define R1 comma R2 it does not work like in the screenshot which is shown for illustration. See the two attached examples.

No, it is not possible that way. You could however define R3 with definitions as R1 and R2. See below.





The proposed notation could also be ambiguous, because as far as I remember, there was a vendor where this shorthand notation meant that both R1 AND R2 are connected to the scaffold in that position. In your case, R1 and R2 ligands are meant to have an EXCLUSIVE OR relation.





Best regards,


Szabolcs

Hello Szabolcs,


thanks alot. Thats very interesting and means I have to


strictly follow the definitions given here and read a bit more :-)





Tobias