Version2.4 2021-05-04T14:37:28Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 06-Apr-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(cccc1[N+](=O)[O-])CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O C47349546 RHF 6-31G(d) (6D,7F) Cc1c(cccc1[N+](=O)[O-])CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O C01[X(C16H16N2O4)] 108 C1 362 O=C1[C@@H]2CC=CC[C@H]2C(=O)N1Cc1cccc(c1C)[N+](=O)[O-] O=C1[C@@H]2CC=CC[C@H]2C(=O)N1Cc1cccc(c1C)[N+](=O)[O-] Cc1c(CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cccc1[N+]([O-])=O InChIKey=VBAYVBPEZNNLOY-CHWSQXEVSA-N InChI=1S/C16H16N2O4/c1-10-11(5-4-8-14(10)18(21)22)9-17-15(19)12-6-2-3-7-13(12)16(17)20/h2-5,8,12-13H,6-7,9H2,1H3/t12-,13-/m1/s1 InChI=1/C16H16N2O4/c1-10-11(5-4-8-14(10)18(21)22)9-17-15(19)12-6-2-3-7-13(12)16(17)20/h2-5,8,12-13H,6-7,9H2,1H3/t12-,13-/m1/s1 Cc1c(cccc1[N+](=O)[O-])CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O C01[X(C16H16N2O4)] 108 C01 362 O=C1[C@@H]2CC=CC[C@H]2C(=O)N1Cc1cccc(c1C)[N+](=O)[O-] O=C1[C@@H]2CC=CC[C@H]2C(=O)N1C[C]1[CH][CH][CH][C]([C]1C)[N]([O])[O] C[C]1[C]([CH][CH][CH][C]1N([O])[O])CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O InChIKey=VBAYVBPEZNNLOY-CHWSQXEVSA-N InChI=1S/C16H16N2O4/c1-10-11(5-4-8-14(10)18(21)22)9-17-15(19)12-6-2-3-7-13(12)16(17)20/h2-5,8,12-13H,6-7,9H2,1H3/t12-,13-/m1/s1 InChI=1/C16H16N2O4/c1-10-11(5-4-8-14(10)18(21)22)9-17-15(19)12-6-2-3-7-13(12)16(17)20/h2-5,8,12-13H,6-7,9H2,1H3/t12-,13-/m1/s1 1764.4113134828 -1023.4672461 1-A 8639.3909 79 283 362 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.60058 -20.59926 -20.56904 -20.56776 -15.85214 -15.62950 -11.38080 -11.37965 -11.30142 -11.29331 -11.28224 -11.26806 -11.26800 -11.26712 -11.26285 -11.25993 -11.25395 -11.25372 -11.25370 -11.24895 -11.24722 -11.23676 -1.63251 -1.44447 -1.42353 -1.41533 -1.29749 -1.20406 -1.17193 -1.10443 -1.08504 -1.06384 -1.04655 -0.99721 -0.96635 -0.93226 -0.92701 -0.89264 -0.84224 -0.83418 -0.82170 -0.77616 -0.75215 -0.74603 -0.73425 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|2.350290|2.532070|3.025910|3.106935|2.639151|2.296986|2.270042|2.671273|3.184603|3.423143|3.461613|6.085745|6.322422|10.663602|8.830073|0.220124|17.566416|8.869601|5.796092|4.830497|5.526776|0.143369|4.215279|5.980727|0.066487|0.057661|0.067397|0.098793|0.071735|0.057596|0.096655|0.085264|0.304053|0.500000| |1.919595|2.068267|2.425635|2.559080|2.251378|1.961668|1.903008|2.270236|2.770331|2.873707|2.683773|4.570161|3.972442|6.332857|5.556420|0.144550|8.595678|17.688622|9.195949|5.467429|4.954957|0.136085|3.580767|5.422245|0.053086|0.048277|0.055295|0.081838|0.063006|0.050133|0.072016|0.069546|0.199304|0.213097|0.500000| |1.905868|2.037056|2.390419|2.497859|2.185266|1.909727|1.862669|2.222679|2.731837|2.793267|2.685195|4.568651|3.580159|5.418937|4.955380|0.136112|5.467651|9.196069|17.688675|8.595791|5.556942|0.144606|3.973536|6.343329|0.051627|0.048297|0.055970|0.079792|0.060860|0.048738|0.070024|0.072622|0.130190|0.127665|0.223942|0.500000| 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