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. 2018 Jan 16;9(2):103–108. doi: 10.1021/acsmedchemlett.7b00450

Table 5. In Silico DEREK and eHOMO Prediction and TA98 Ames Results of RHS Anilines (21a–g, 24a–d).

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compd # R X Y Z DEREK/eHOMO/TA98
21g (Rac) CH3 CH CH CH +/+/+
21f CF3 CH CH CH −/+/+
21a CH3 C–F CH CH +/+/+
21b CF3 C–F CH CH −/+/+
21c H CH C–Cl CH +/−/−
21d CH3 CH C–Cl CH +/−/−
21e CF3 CH C–Cl CH –/–/+
24a CH3 CH N CH +/−/+
24b CF3 CH N CH –/–/+
24c CH3 CH N N –/–/+
24d CF3 CH N N –/–/–