Version2.4 2021-04-27T08:01:05Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 12-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(c(n(n1)C(C)(C)C)Cl)C(=O)[O-] C36905343 RHF 6-31G(d) (6D,7F) Cc1c(c(n(n1)C(C)(C)C)Cl)C(=O)[O-] C01[X(C9H12Cl1N2O2)] 72 C1 238 [O-]C(=O)c1c(C)nn(c1Cl)C(C)(C)C [O-]C(=O)c1c(C)nn(c1Cl)C(C)(C)C Cc1nn(c(Cl)c1C([O-])=O)C(C)(C)C InChIKey=TXYXUJINQNPUOE-UHFFFAOYSA-M InChI=1S/C9H13ClN2O2/c1-5-6(8(13)14)7(10)12(11-5)9(2,3)4/h1-4H3,(H,13,14)/p-1 InChI=1/C9H13ClN2O2/c1-5-6(8(13)14)7(10)12(11-5)9(2,3)4/h1-4H3,(H,13,14)/p-1/fC9H12ClN2O2/q-1 Cc1c(c(n(n1)C(C)(C)C)Cl)C(=O)[O-] C01[X(C9H12Cl1N2O2)] 72 C01 238 [O-]C(=O)c1c(C)nn(c1Cl)C(C)(C)C O=[C]([O])[C]1[C]([N][N]([C]1Cl)C(C)(C)C)C C[C]1[N]N([C](Cl)[C]1C([O])=O)C(C)(C)C InChIKey=XUQMMBJRVBUMDU-UHFFFAOYSA-N InChI=1S/C9H12ClN2O2/c1-5-6(8(13)14)7(10)12(11-5)9(2,3)4/h1-4H3 InChI=1/C9H12ClN2O2/c1-5-6(8(13)14)7(10)12(11-5)9(2,3)4/h1-4H3 1046.7397055713 -1065.9138117 1-A 3212.3718 57 181 238 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.70749 -20.29018 -20.28902 -15.51327 -15.44743 -11.19158 -11.18874 -11.14221 -11.12361 -11.12360 -11.12123 -11.11906 -11.08179 -11.06723 -10.44093 -7.91046 -7.90708 -7.90689 -1.25970 -1.18114 -1.07792 -1.04615 -1.02566 -0.94033 -0.89117 -0.85340 -0.84592 -0.82673 -0.71253 -0.65637 -0.60051 -0.57610 -0.54269 -0.53890 -0.50862 -0.49103 -0.48141 -0.45366 -0.45021 -0.44414 -0.43443 -0.43029 -0.42223 -0.40726 -0.40264 -0.38751 -0.38713 -0.37699 -0.36678 -0.35656 -0.35061 -0.30031 -0.21224 -0.20703 -0.20108 -0.19278 -0.18901 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.30047 0.31709 0.34375 0.35399 0.35802 0.39530 0.39738 0.40221 0.40940 0.41210 0.43981 0.44015 0.44976 0.46364 0.46599 0.48054 0.48350 0.50889 0.51312 0.55563 0.55658 0.56635 0.60374 0.64697 0.65887 0.68206 0.69466 0.74522 0.76035 0.77639 0.79704 0.80314 0.81443 0.83791 0.86862 0.87764 0.89185 0.89754 0.92770 0.93265 0.95896 0.96829 0.98491 0.99049 1.00430 1.01213 1.02974 1.03452 1.04396 1.04593 1.08385 1.08767 1.12003 1.16486 1.17375 1.17616 1.19777 1.20378 1.21317 1.22746 1.23710 1.23765 1.26689 1.26924 1.27161 1.28421 1.28430 1.29539 1.29691 1.31265 1.31683 1.33135 1.33518 1.33787 1.34227 1.34933 1.37706 1.39050 1.39227 1.41839 1.44479 1.44593 1.45569 1.49434 1.49752 1.51982 1.58140 1.60266 1.63569 1.65570 1.67149 1.68186 1.72155 1.76278 1.77402 1.81184 1.82783 1.83093 1.84648 1.85980 1.94857 1.94935 1.96812 1.97952 2.02693 2.03969 2.05590 2.08443 2.11257 2.14692 2.20381 2.21057 2.25423 2.26985 2.27261 2.29981 2.34042 2.34742 2.35978 2.36650 2.39099 2.43278 2.44269 2.46866 2.48094 2.48435 2.51006 2.51091 2.54008 2.56497 2.57206 2.60570 2.62185 2.63669 2.66362 2.69028 2.70887 2.70892 2.73283 2.73345 2.75365 2.77442 2.77936 2.81778 2.82180 2.89590 2.91296 2.91768 3.01039 3.04756 3.04983 3.09250 3.10358 3.10747 3.16824 3.20119 3.23443 3.32276 3.33200 3.38090 3.45179 3.52783 3.57706 3.63249 3.65260 3.81449 3.84759 4.43718 4.54545 4.63028 4.67353 4.72586 4.79954 4.83289 4.85634 4.86867 4.96173 5.01542 5.16913 5.21681 5.27599

13.31932 13.5853 2.2078 0.0002 13.7635 |XX|YY|ZZ|XY|XZ|YZ| -141.5179 -107.1692 -91.7924 -10.7188 0.0051 -0.0008

|XX|YY|ZZ|XY|XZ|YZ| -28.0247 6.3240 21.7007 -10.7188 0.0051 -0.0008

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 171.0859 -7.8752 -0.0021 17.9442 19.1028 -0.0179 -7.7675 -2.0939 0.0076 0.0075

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27.216570 5 6 7 3 2

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