As shown in Figure , the reaction yielding main product 3 is ranked highest in maximum relevance score (1.0) and also has the greatest number of hits (12180), as expected given the exact match to the query reaction. The main impurity highlighted in literature is due to an overreaction of 3 with 2. After accounting for the main product temperature range of 1 -64 ℃, the desired impurity reaction leading to 5 is ranked second in Figure , with a maximum relevance score of 0.87 and 830 hits. The analogue reaction with the maximum relevance score, 2380306, has been shown repeatedly throughout the workflow in Figures 2a, 3a, 3e, 3g, 4a, 4b, 5a, 5c.