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79956128894
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PDB accession code 3D4Q
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PDB accession code 3D4Q.
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15
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0004133516
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Tautomer preferences were computed using the 6-31G(d) basis set Revision A.11, Gaussian: Pittsburgh, PA
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Tautomer preferences were computed using the 6-31G(d) basis set. Frisch, M. J. et al. gaussian98, Revision A.11, Gaussian: Pittsburgh, PA.
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Gaussian98
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Frisch, M.J.1
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16
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79956130974
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Free energies of solvation were calculated using SM2.1 Amsol 5.0
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Quantum Chemistry Program Exchange Program 606, based in part on AMPAC-version 2.1, Liotard, D. A.; Healy, E. F.; Ruiz, J. M.; Dewar, M. J. S
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Free energies of solvation were calculated using SM2.1 Amsol 5.0: Cramer, C. J.; Hawkins, G. D.; Lynch, G. C.; Giesen, D. J.; Rossi, I; Storer, J. W.; Truhlar, D. G.; Liotard, D. A. In AMSOL-version 5.0, Quantum Chemistry Program Exchange Program 606, based in part on AMPAC-version 2.1, Liotard, D. A.; Healy, E. F.; Ruiz, J. M.; Dewar, M. J. S.
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AMSOL-version 5.0
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Cramer, C.J.1
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Liotard, D.A.8
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79956064699
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For assay description see: Laird, E.; Lyssikatos, J.; Welch, M.; Grina, J.; Hansen, J.; Newhouse, B.; Olivero, A.; Topolav, G. WO 2006/084015 A2, 2006
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For assay description see: Laird, E.; Lyssikatos, J.; Welch, M.; Grina, J.; Hansen, J.; Newhouse, B.; Olivero, A.; Topolav, G. WO 2006/084015 A2, 2006.
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18
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79956092064
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Computed relative energies for the two pyrazole tautomers indicates a significant population of the undesired tautomer also exists (data not shown)
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Computed relative energies for the two pyrazole tautomers indicates a significant population of the undesired tautomer also exists (data not shown).
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19
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