Try the Materials Informatics Toolkit, which is designed to easily handle SMILES data. This and other helpful add-ins are available in the JMP® Marketplace
When working interactively you might do this with the profiler. Create a column with the formula you want to maximize, then open the profiler, set desirability functions, and then maximize desirability.
Table with formula:
In profiler of y, show desirability functions:
Control+click (in windows) on the desirability function, set it to maximize and give it a range to search:
Adjust the axis settings and then run maximize desirability:
Which does identify the value of X that maximizes Y: