RegioSQM20

Improved Prediction of the Regioselectivity of Electrophilic Aromatic Substitutions. RegioSQM20 predicts the regioselectivity of electrophilic aromatic substitution reactions in heteroaromatic systems. The reactive sites are identified using semiempirical quantum mechanical calculations based on the open source software package xTB. Use by pasting a SMILES code from ChemDraw to get the regioselective prediction, for example using this SMILES.