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Illustration of the means by which MassGenie can predict a series of candidate molecules. In this case, the ‘true’ molecule is shown on the left, and 18 candidate molecules (from 100 runs) shown on the right. It is clear that all are close isomers, containing a methoxybenzoate moiety linked via a secondary amine to a pyrazole ring with a trifluoromethyl substituent.
