Since a significant fraction of the reaction dataset comprises multi-step reactions, explaining these reactions in terms of their constituent single-step components is of immediate interest. To this end SynTemp makes use of rule composition facilities provided by MØD. This topic, however, requires further investigation, particularly in cases where reaction centers partially overlap, and the right graph of the first rule is not isomorphic to the left graph of the second rule. Such situations can be captured by the overlap graphs introduced in, which encode not only the ITS of a composite reaction but also the bonds that appear only transiently in a multi-step reaction. A combination of this construction with recent advances in the understanding of partial ITS graphs 27 likely forms a solid basis for future research into multi-step reaction mechanisms. We note that rule composition is not available in the framework of SMARTS, further supporting the modelling of reactions by means of explicit graph transformations. RXNMapper correctly recognized ethanol and ethanolate in solution as equivalent, while our tool labeled this identification as erroneous. In aqueous solutions, ethanol and ethanolate are often considered interchangeable due to their equilibrium, governed by the equilibrium constant. However, from the perspective of organic chemical mechanisms, it is crucial to distinguish between these two species. Ethanolate, being a conjugate base of ethanol, exhibits significantly higher nucleophilic activity. This distinction is critical in nucleophilic substitution reactions, where ethanolate can effectively participate, whereas ethanol typically cannot due to its relatively lower nucleophilicity. Thus, despite their apparent similarity in analytical chemistry, their roles in organic reactions, particularly in terms of reactivity and mechanism, are fundamentally different. Conversely, for the subsequent reaction (Fig- A challenge posed by tautomerism is the occurrence of "chemically equivalent" atoms that do not share a common orbit within any automorphism of the molecular graph. This The effect of tautomerism results in chemically identical AAMs for structures with O3 and O4, highlighting their symmetry. However, there is no isomorphism observed between their corresponding ITS graphs. In these graphs, green lines indicate newly forming bonds, red lines represent broken bonds, and orange lines denote bonds that are broken twice For better computation, we employ a hierarchical approach, that is, we apply the clustering process starting from the initialization step with these expanded templates, refining each parent-cluster into a child-clusters only when necessary. If it is not possible to expand a certain