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A ligand‐based drug design study was performed to acetaminophen regioisomers as analgesic candidates employing quantum chemical calculations at the DFT/B3LYP level of theory and the 6‐31G* basis set. To do so, many molecular descriptors were used such as highest occupied molecular orbital, ionization potential, H–O bond dissociation energies, and spin densities, which might be related to quench reactivity...
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