Version2.4 2021-04-29T21:57:45Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 13-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc2c(cc1C(=O)Nc3ccc(cn3)Br)OCO2 C00568436 RHF 6-31G(d) (6D,7F) c1cc2c(cc1C(=O)Nc3ccc(cn3)Br)OCO2 C01[X(C13H9Br1N2O3)] 78 C1 318 Brc1ccc(nc1)NC(=O)c1ccc2c(c1)OCO2 Brc1ccc(nc1)NC(=O)c1ccc2c(c1)OCO2 Brc1ccc(NC(=O)c2ccc3OCOc3c2)nc1 InChIKey=KATYZVRIPDDXDG-UHFFFAOYSA-N InChI=1S/C13H9BrN2O3/c14-9-2-4-12(15-6-9)16-13(17)8-1-3-10-11(5-8)19-7-18-10/h1-6H,7H2,(H,15,16,17) InChI=1/C13H9BrN2O3/c14-9-2-4-12(15-6-9)16-13(17)8-1-3-10-11(5-8)19-7-18-10/h1-6H,7H2,(H,15,16,17)/f/h16H c1cc2c(cc1C(=O)Nc3ccc(cn3)Br)OCO2 C01[X(C13H9Br1N2O3)] 78 C01 318 Brc1ccc(nc1)NC(=O)c1ccc2c(c1)OCO2 Br[C]1[CH][CH][C]([N][CH]1)NC(=O)[C]1[CH][CH][C]2[C]([CH]1)OCO2 Br[C]1[CH][CH][C]([N][CH]1)NC(=O)[C]2[CH][CH][C]3OCO[C]3[CH]2 InChIKey=KATYZVRIPDDXDG-UHFFFAOYSA-N InChI=1S/C13H9BrN2O3/c14-9-2-4-12(15-6-9)16-13(17)8-1-3-10-11(5-8)19-7-18-10/h1-6H,7H2,(H,15,16,17) InChI=1/C13H9BrN2O3/c14-9-2-4-12(15-6-9)16-13(17)8-1-3-10-11(5-8)19-7-18-10/h1-6H,7H2,(H,15,16,17)/f/h16H 1592.5643817502 -3400.8988165 1-A 11929.9025 80 238 318 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.07245 -64.48390 -58.62344 -58.62156 -58.62143 -20.61875 -20.61405 -20.53652 -15.60450 -15.57452 -11.36328 -11.36177 -11.33232 -11.31512 -11.30744 -11.29990 -11.29065 -11.27732 -11.25918 -11.25638 -11.25593 -11.25329 -11.25194 -9.73220 -7.48154 -7.47264 -7.47249 -3.22052 -3.21621 -3.21609 -3.20573 -3.20573 -1.50555 -1.40724 -1.39406 -1.30987 -1.23616 -1.17887 -1.12730 -1.07428 -1.05197 -1.04322 -0.98744 -0.93782 -0.89905 -0.88240 -0.86717 -0.85099 -0.80408 -0.76171 -0.74143 -0.73652 -0.72861 -0.70003 -0.69120 -0.65213 -0.64769 -0.63359 -0.63259 -0.62059 -0.60197 -0.59624 -0.58581 -0.58265 -0.56876 -0.56655 -0.55638 -0.55216 -0.52453 -0.52033 -0.47696 -0.46464 -0.44910 -0.42748 -0.42117 -0.41103 -0.39281 -0.35204 -0.32776 -0.31620 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.09688 0.11105 0.12900 0.13707 0.16551 0.22360 0.24415 0.25106 0.25472 0.27110 0.28790 0.29847 0.30452 0.30992 0.31331 0.33045 0.33953 0.34662 0.36987 0.37682 0.39820 0.41707 0.42460 0.43133 0.46287 0.47188 0.48165 0.48762 0.49469 0.51194 0.55696 0.57438 0.58416 0.61099 0.62767 0.64721 0.65401 0.66168 0.66912 0.68192 0.68291 0.68746 0.68800 0.70015 0.71273 0.72091 0.72846 0.73544 0.75258 0.76829 0.77374 0.78247 0.78947 0.79421 0.80549 0.81294 0.81621 0.82439 0.83370 0.84747 0.86472 0.86946 0.88246 0.89190 0.90053 0.91106 0.91604 0.94115 0.94935 0.97513 0.97989 0.98719 0.99220 1.01837 1.02134 1.03289 1.04016 1.04577 1.05229 1.07564 1.08289 1.08847 1.09442 1.10348 1.11003 1.11910 1.12776 1.14298 1.15000 1.15585 1.16712 1.17827 1.19619 1.22103 1.23863 1.25321 1.25914 1.26643 1.27504 1.28465 1.29428 1.31736 1.33327 1.35144 1.37647 1.38904 1.40258 1.40906 1.43182 1.44836 1.46155 1.48479 1.49324 1.50223 1.51149 1.54703 1.56202 1.58768 1.60240 1.61536 1.62540 1.66153 1.67697 1.69925 1.69998 1.72630 1.73359 1.74532 1.74703 1.75706 1.78092 1.78961 1.81437 1.81711 1.82551 1.84143 1.86544 1.95043 1.96421 1.98942 2.03135 2.03630 2.04916 2.08639 2.08818 2.11995 2.13606 2.15190 2.15978 2.17331 2.19117 2.19474 2.20399 2.21517 2.22941 2.23901 2.25567 2.26653 2.29477 2.31434 2.32934 2.33221 2.35801 2.37812 2.38822 2.42305 2.42492 2.44591 2.44907 2.48142 2.48742 2.50376 2.51336 2.54460 2.56653 2.58229 2.61074 2.62337 2.62959 2.64144 2.66351 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|8.093696|13.952100|36.858105| |6.980129|7.919042|13.755074|36.858105| |7.857090|6.724563|7.926685|14.000003|36.858105| |13.766154|7.843292|6.960854|8.075134|13.543005|36.858105| |7.528635|4.988763|4.498084|5.131195|7.702359|12.707119|36.858105| |5.331417|4.004572|3.851692|4.587993|6.781879|8.084011|15.982878|73.516695| |6.604971|4.464392|3.809783|4.007808|5.219413|7.852925|13.798877|14.939605|53.358707| |4.478613|3.375392|2.978929|3.130461|3.887956|5.056758|7.722896|11.903131|18.505308|36.858105| |3.702456|2.942817|2.622668|2.718318|3.242949|3.992934|5.291393|8.432797|10.757991|13.681736|36.858105| |2.951742|2.441775|2.213940|2.291937|2.672438|3.147948|3.990835|6.798010|7.083981|8.001860|13.820329|36.858105| |2.754412|2.293175|2.096642|2.183868|2.548444|2.963995|3.788150|6.765740|6.324749|7.058098|8.033746|13.779184|36.858105| |3.067206|2.504880|2.285894|2.402260|2.856077|3.369002|4.501421|8.294476|7.332769|8.413225|7.050989|8.010982|13.793931|36.858105| 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