AILDE

Job detail

Selected Ligand: 14V

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Compound Number	Hydrogen Number	Substitution	ΔΔH(Kcal/mol)	-TΔΔS(Kcal/mol)	ΔΔG(Kcal/mol)	Activitiy Improvement
221	5345	NO2	-3.32	0.06	-3.26	230.49
69	5323	Br	-1.19	-1.37	-2.56	71.82
159	5366	Br	-1.23	-0.83	-2.06	30.9
239	5338	Br	-2.44	0.54	-1.9	23.67
9	5339	Br	-1.48	-0.28	-1.76	18.92
249	5336	Br	-1.47	-0.1	-1.57	13.65
66	5323	Cl	-0.31	-1.12	-1.43	10.9
236	5338	Cl	-1.67	0.27	-1.4	10.38
121	5370	NO2	-2.66	1.27	-1.39	10.12
58	5378	NH2	-1.75	0.41	-1.34	9.38

Hydrogen Number	-Br	-CF3	-CH3	-Cl	-COOH	-F	-NH2	-NO2	-OCH3	-OH
5322	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
5323	Middle	Low	Low	Middle	Low	Low	Low	Middle	Low	Low
5324	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
5326	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
5327	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
5329	Middle	Low	Low	Middle	Low	Low	Low	Low	Low	Low
5330	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
5332	Middle	Low	Low	Low	Low	Low	Low	Low	Low	Low
5333	Middle	Middle	Low	Low	Low	Low	Low	Middle	Low	Low
5335	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
5336	Middle	Low	Low	Low	Low	Low	Low	Low	Low	Low
5338	Middle	Low	Middle	Middle	Low	Low	Low	Middle	Low	Low
5339	Middle	Low	Middle	Middle	Low	Low	Low	Middle	Middle	Low
5341	Low	Low	Low	Low	Low	Low	Low	Middle	Low	Low
5342	Middle	Low	Low	Middle	Low	Low	Low	Low	Low	Middle
5344	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
5345	Middle	Low	Low	Middle	Low	Middle	Low	High	Low	Low
5347	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
5348	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
5350	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
5351	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
5353	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
5354	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
5356	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
5357	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
5359	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
5360	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
5362	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
5363	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
5365	Middle	Low	Low	Low	Low	Low	Low	Low	Low	Low
5366	Middle	Low	Low	Middle	Low	Low	Low	Low	Low	Low
5370	Middle	Middle	Middle	Middle	Low	Low	Low	Middle	Low	Low
5371	Middle	Low	Low	Low	Low	Low	Low	Low	Low	Low
5375	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
5376	Middle	Low	Middle	Low	Low	Low	Low	Low	Low	Low
5378	Middle	Low	Middle	Middle	Low	Low	Middle	Middle	Low	Low