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. Author manuscript; available in PMC: 2008 Jun 1.
Published in final edited form as: Bioorg Med Chem. 2007 Mar 12;15(11):3801–3817. doi: 10.1016/j.bmc.2007.03.012

Table 6.

Correlation coefficients for the atomic charges on the hydroxyl and the carbonyl oxygen and carbon atoms in the fluorobenzoins and the fluorobenzils, with the observed Ki values for CE inhibition.

Compounds Atoma Linear regression
(r2)		 Spearman correlation coefficient
(Spearman r)		 P value for Spearman correlationb
hiCE hCE1 rCE hiCE hCE1 rCE hiCE hCE1 rCE
Benzoins C–OH 0.16 0.22 0.25 −0.470 −0.757 −0.533 0.077 0.001 0.041
C=O 0.02 0.08 0.04 0.176 0.533 0.223 0.53 0.04 0.43
C–OH 0.02 0.03 0.00 −0.198 −0.146 −0.013 0.48 0.60 0.96
C=O 0.23 0.11 0.20 −0.672 −0.665 −0.518 0.006 0.007 0.05
Benzils C=O 0.07 0.0 0.03 −0.118 −0.152 −0.166 0.63 0.53 0.50
C=O 0.03 0.0 0.02 0.115 0.245 −0.041 0.64 0.31 0.87
a

Charge on specific atom is indicated in bold.

b

P values ≤ 0.05 are indicated in bold.