TABLE 3.

The experimental and predicted AF values.

Compounds	R	WM	AF	AF′	Residue
5a	Ph	397.18	−2.46	−2.38	−0.08
5b	o-CH3 Ph	411.20	−1.59	−1.72	0.13
5c	m-CH3 Ph	411.20	−2.15	−2.08	−0.07
5d	p-CH3 Ph	411.20	−2.72	−2.68	−0.04
5e	o-OCH3 Ph	427.19	−1.93	−1.82	−0.11
5f	m-OCH3 Ph	427.19	−2.38	−2.31	−0.07
5g	p-OCH3 Ph	427.19	−2.74	−2.71	−0.03
5h	o-F Ph	415.17	−1.80	−1.83	0.03
5i	m-F Ph	415.17	−2.30	−2.34	0.04
5k	o-Cl Ph	431.14	−2.14	−2.01	−0.13
5m	o-Br Ph	477.09	−1.96	−1.98	0.02
5n	m-Br Ph	477.09	−2.39	−2.44	0.05
5o	m,m-OCH3 Ph	457.20	−1.63	−1.64	0.01
5p	o-NH2-m-CH3 Ph	426.21	−2.31	−2.43	0.12
5q	m-NH2-p-CH3 Ph	426.21	−2.18	−2.23	0.05
5r	p-OH Ph	413.18	−1.78	−1.84	0.06
5j*	p-F Ph	415.17	−2.56	−2.55	−0.01
5l*	m-Cl Ph	431.14	−2.40	−2.52	0.12
5s*	m-CF3 Ph	465.17	−2.43	−2.39	−0.04

AF = experimental value; AF′ = predicted value; *: test-set compound.