Version2.4 2021-04-29T18:55:24Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 28-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC1=C([C@@H](NC(=O)N1C)c2ccccc2)C(=O)OC C00064741 RHF 6-31G(d) (6D,7F) CC1=C([C@@H](NC(=O)N1C)c2ccccc2)C(=O)OC C01[X(C14H16N2O3)] 99 C1 317 COC(=O)C1=C(C)N(C(=O)N[C@H]1c1ccccc1)C COC(=O)C1=C(C)N(C(=O)N[C@H]1c1ccccc1)C COC(=O)C1=C(C)N(C)C(=O)N[C@H]1c2ccccc2 InChIKey=DTFSIMUYNDCTMM-LBPRGKRZSA-N InChI=1S/C14H16N2O3/c1-9-11(13(17)19-3)12(15-14(18)16(9)2)10-7-5-4-6-8-10/h4-8,12H,1-3H3,(H,15,18)/t12-/m0/s1 InChI=1/C14H16N2O3/c1-9-11(13(17)19-3)12(15-14(18)16(9)2)10-7-5-4-6-8-10/h4-8,12H,1-3H3,(H,15,18)/t12-/m0/s1/f/h15H CC1=C([C@@H](NC(=O)N1C)c2ccccc2)C(=O)OC C01[X(C14H16N2O3)] 99 C01 317 COC(=O)C1=C(C)N(C(=O)N[C@H]1c1ccccc1)C COC(=O)C1=C(C)N(C)C(=O)N[C@H]1[C]1[CH][CH][CH][CH][CH]1 COC(=O)C1=C(C)N(C)C(=O)N[C@H]1[C]2[CH][CH][CH][CH][CH]2 InChIKey=DTFSIMUYNDCTMM-LBPRGKRZSA-N InChI=1S/C14H16N2O3/c1-9-11(13(17)19-3)12(15-14(18)16(9)2)10-7-5-4-6-8-10/h4-8,12H,1-3H3,(H,15,18)/t12-/m0/s1 InChI=1/C14H16N2O3/c1-9-11(13(17)19-3)12(15-14(18)16(9)2)10-7-5-4-6-8-10/h4-8,12H,1-3H3,(H,15,18)/t12-/m0/s1/f/h15H 1479.0481875039 -872.992873 1-A 4834.8067 69 248 317 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.60651 -20.54130 -20.51797 -15.61222 -15.58326 -11.38057 -11.37831 -11.31845 -11.28667 -11.28243 -11.26274 -11.23920 -11.23764 -11.23455 -11.23417 -11.23320 -11.23272 -11.23227 -11.23182 -1.47240 -1.41139 -1.36127 -1.28823 -1.23595 -1.15694 -1.10108 -1.04132 -1.01773 -1.00881 -0.98115 -0.96329 -0.90080 -0.86199 -0.83125 -0.81047 -0.79697 -0.75427 -0.73382 -0.71042 -0.68037 -0.67516 -0.66933 -0.66224 -0.64630 -0.64237 -0.62891 -0.62012 -0.60088 -0.59696 -0.58779 -0.58582 -0.58356 -0.57437 -0.56144 -0.55396 -0.54640 -0.53174 -0.52006 -0.50639 -0.49650 -0.48917 -0.46332 -0.45732 -0.44092 -0.43532 -0.39675 -0.33779 -0.33485 -0.32051 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.11404 0.13903 0.15095 0.22196 0.23051 0.24496 0.24928 0.26130 0.26903 0.27324 0.28649 0.29835 0.30597 0.31241 0.31761 0.32356 0.32797 0.32851 0.33479 0.34189 0.34768 0.35353 0.36153 0.39048 0.40778 0.41983 0.43197 0.44580 0.47133 0.47531 0.49304 0.50064 0.50737 0.52603 0.53488 0.54217 0.56713 0.60594 0.61910 0.68003 0.68635 0.70444 0.71017 0.72917 0.73324 0.73621 0.74457 0.75251 0.75937 0.77090 0.77511 0.78244 0.79766 0.80238 0.80707 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