Version2.1 2021-01-08T05:48:44Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 31-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)[C@H](C(=O)OCc1cc(cc2c1OCOC2)[N+](=O)[O-])NC(=O)c3c(cccc3F)F C39193814 RHF 6-31G(d) (6D,7F) CC(C)[C@H](C(=O)OCc1cc(cc2c1OCOC2)[N+](=O)[O-])NC(=O)c3c(cccc3F)F C01[X(C21H20F2N2O7)] 150 C1 520 CC([C@H](C(=O)OCc1cc(cc2c1OCOC2)[N+](=O)[O-])NC(=O)c1c(F)cccc1F)C CC([C@H](C(=O)OCc1cc(cc2c1OCOC2)[N+](=O)[O-])NC(=O)c1c(F)cccc1F)C CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)OCc2cc(cc3COCOc23)[N+]([O-])=O InChIKey=OVYUDAWPXZIHDB-GOSISDBHSA-N InChI=1S/C21H20F2N2O7/c1-11(2)18(24-20(26)17-15(22)4-3-5-16(17)23)21(27)31-9-13-7-14(25(28)29)6-12-8-30-10-32-19(12)13/h3-7,11,18H,8-10H2,1-2H3,(H,24,26)/t18-/m1/s1 InChI=1/C21H20F2N2O7/c1-11(2)18(24-20(26)17-15(22)4-3-5-16(17)23)21(27)31-9-13-7-14(25(28)29)6-12-8-30-10-32-19(12)13/h3-7,11,18H,8-10H2,1-2H3,(H,24,26)/t18-/m1/s1/f/h24H CC(C)[C@H](C(=O)OCc1cc(cc2c1OCOC2)[N+](=O)[O-])NC(=O)c3c(cccc3F)F C01[X(C21H20F2N2O7)] 150 C01 520 CC([C@H](C(=O)OCc1cc(cc2c1OCOC2)[N+](=O)[O-])NC(=O)c1c(F)cccc1F)C CC([C@H](C(=O)OC[C]1[CH][C]([CH][C]2[C]1OCOC2)[N]([O])[O])NC(=O)[C]1[C]([CH][CH][CH][C]1F)F)C CC(C)[C@@H](NC(=O)[C]1[C](F)[CH][CH][CH][C]1F)C(=O)OC[C]2[CH][C]([CH][C]3COCO[C]23)N([O])[O] InChIKey=OVYUDAWPXZIHDB-GOSISDBHSA-N InChI=1S/C21H20F2N2O7/c1-11(2)18(24-20(26)17-15(22)4-3-5-16(17)23)21(27)31-9-13-7-14(25(28)29)6-12-8-30-10-32-19(12)13/h3-7,11,18H,8-10H2,1-2H3,(H,24,26)/t18-/m1/s1 InChI=1/C21H20F2N2O7/c1-11(2)18(24-20(26)17-15(22)4-3-5-16(17)23)21(27)31-9-13-7-14(25(28)29)6-12-8-30-10-32-19(12)13/h3-7,11,18H,8-10H2,1-2H3,(H,24,26)/t18-/m1/s1/f/h24H 3187.4889449057 -1638.59374 1-A 20460.2974 117 403 520 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.33596 -26.32600 -20.62941 -20.62509 -20.60285 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|5.478252|8.691998|17.563038|6.691174|0.164023|7.080603|10.284640|12.384229|5.438851|4.567012|4.526677|3.554642|3.024061|3.030731|3.586091|5.897441|2.754243|4.328900|2.508226|4.382353|6.186250|4.821808|6.215298|3.607931|6.161420|2.902000|2.722688|2.290064|2.077766|2.144997|2.491069|5.588117|6.773775|0.142781|0.122271|0.138534|0.213500|0.301479|0.500000| |7.030684|8.823206|17.565545|5.459119|0.139635|4.779708|7.365773|7.973219|3.660819|3.284970|3.404683|2.875391|2.479580|2.428422|2.731418|4.531125|2.208968|3.561990|2.073766|3.767732|5.443910|4.261681|5.591304|3.413920|5.931143|2.790743|2.702091|2.277282|2.033135|2.060816|2.365302|5.198504|6.958269|0.214961|0.143029|0.171562|0.211963|0.301819|0.302877|0.500000| 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