I am trying to estimate which are the metabolites of a molecule, and just that (no read-across, no QSAR, with neither the molecule or its metabolites).
So, I find some metabolites in the several metabolism simulators, but I can't report it, because reporting always is about a QSAR or a R-A model. Is it possible to report just the metabolisation simulation?
If you double click on the list of metabolites, the profiling results dialogue box appears.
Righht mouse click and a second dialogue appears, select “display chemicals”.
Then save by using the “save to smi” to your desktop (or another area).
You can now import this list back into the Toolbox to work on, or you can take a screen shot of the structures to paste into a MS Word document.
I don’t believe you can export the structues otherwise. I hope this helps,