Data for: Development of a fragment-based in silico profiler for SN2 thiol reactivity and its application in predicting toxicity of chemicals towards Tetrahymena pyriformis

This dataset include glutathione reactivity (RC50) and toxicity values to Tetrahymena pyriformis (IGC50) for 29 SN2 compounds activated by a carbonyl electron-withdrawing group. Calculated activation energy values (Eact) and predictions for both glutathione reactivity and toxicity to Tetrahymena pyriformis using these values are also included.本数据集涵盖了29种经羰基吸电子基团活化的SN2类化合物的谷胱甘肽反应性（RC50）以及对梨形四膜虫的毒性值（IGC50）。此外，数据集还包含计算得到的活化能（Eact），以及利用该活化能对上述谷胱甘肽反应性和梨形四膜虫毒性所作出的预测结果。