Version2.4 2021-04-30T07:37:44Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 03-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(cc(c1)[N-]S(=O)(=O)c2cc(cnc2)F)C#N C44260995 RHF 6-31G(d) (6D,7F) c1cc(cc(c1)[N-]S(=O)(=O)c2cc(cnc2)F)C#N C01[X(C12H7F1N3O2S1)] 72 C1 303 N#Cc1cccc(c1)[N-]S(=O)(=O)c1cncc(c1)F N#Cc1cccc(c1)[N-]S(=O)(=O)c1cncc(c1)F Fc1cncc(c1)[S](=O)(=O)[N-]c2cccc(c2)C#N InChIKey=UZTGRRFXSDULDT-UHFFFAOYSA-N InChI=1S/C12H7FN3O2S/c13-10-5-12(8-15-7-10)19(17,18)16-11-3-1-2-9(4-11)6-14/h1-5,7-8H/q-1 InChI=1/C12H7FN3O2S/c13-10-5-12(8-15-7-10)19(17,18)16-11-3-1-2-9(4-11)6-14/h1-5,7-8H/q-1 c1cc(cc(c1)[N-]S(=O)(=O)c2cc(cnc2)F)C#N C01[X(C12H7F1N3O2S1)] 72 C01 303 N#Cc1cccc(c1)[N-]S(=O)(=O)c1cncc(c1)F N#C[C]1[CH][CH][CH][C]([CH]1)[N][S]([O])([O])[C]1[CH][N][CH][C]([CH]1)F [O][S]([O])([N][C]1[CH][CH][CH][C]([CH]1)C#N)[C]2[CH][N][CH][C](F)[CH]2 InChIKey=UVCVUTWLUZENTP-UHFFFAOYSA-N InChI=1S/C12H7FN3O2S/c13-10-5-12(8-15-7-10)19(17,18)16-11-3-1-2-9(4-11)6-14/h1-5,7-8H InChI=1/C12H7FN3O2S/c13-10-5-12(8-15-7-10)19(17,18)16-11-3-1-2-9(4-11)6-14/h1-5,7-8H 1456.0310688726 -1268.4717176 1-A 6954.7107 71 232 303 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.05377 -26.23170 -20.39722 -20.39424 -15.48437 -15.46683 -15.38904 -11.23799 -11.18697 -11.18015 -11.17272 -11.16626 -11.16542 -11.16406 -11.16137 -11.13189 -11.12711 -11.12101 -11.11216 -9.02449 -6.71066 -6.71051 -6.70988 -1.54720 -1.31481 -1.18485 -1.18332 -1.12563 -1.09121 -1.03263 -1.01113 -0.95656 -0.92586 -0.89634 -0.80796 -0.78359 -0.75995 -0.73347 -0.69195 -0.65335 -0.63552 -0.61830 -0.61301 -0.60219 -0.57225 -0.55078 -0.53855 -0.53348 -0.51638 -0.49911 -0.49154 -0.49048 -0.46356 -0.45485 -0.45377 -0.43545 -0.43149 -0.40118 -0.38717 -0.38617 -0.36502 -0.35352 -0.34714 -0.32894 -0.30976 -0.30140 -0.28680 -0.27909 -0.24563 -0.23310 -0.15872 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.20622 0.21586 0.23054 0.26409 0.32647 0.34152 0.35128 0.38329 0.39183 0.39806 0.40747 0.41670 0.42675 0.44175 0.44727 0.45764 0.46562 0.48366 0.50641 0.51168 0.53073 0.53890 0.56659 0.57693 0.59304 0.60837 0.62280 0.62754 0.65569 0.66691 0.70324 0.70837 0.71995 0.73794 0.77194 0.78856 0.80988 0.82400 0.83302 0.83951 0.85075 0.86685 0.87718 0.88693 0.89474 0.90587 0.90986 0.91598 0.91830 0.92261 0.93708 0.94193 0.95043 0.95539 0.96976 0.99070 0.99873 1.00970 1.02566 1.03223 1.05306 1.06333 1.07461 1.09249 1.11296 1.11932 1.13215 1.15565 1.15904 1.16977 1.17885 1.18745 1.19265 1.20199 1.21435 1.21644 1.22293 1.22502 1.22730 1.23637 1.23913 1.27085 1.27365 1.28759 1.29669 1.30964 1.34173 1.34496 1.35477 1.37871 1.39035 1.41324 1.42422 1.45814 1.47135 1.47887 1.49520 1.52092 1.53175 1.54353 1.55275 1.55842 1.56972 1.58877 1.59889 1.60415 1.61611 1.64372 1.65144 1.68587 1.70501 1.71547 1.72254 1.74908 1.76838 1.77992 1.78335 1.80510 1.81424 1.82450 1.83181 1.84655 1.85730 1.86199 1.87623 1.88059 1.90863 1.91079 1.91890 1.93360 1.95354 1.98471 2.01204 2.08389 2.14602 2.17084 2.17522 2.18855 2.19788 2.20893 2.21917 2.22588 2.23137 2.24840 2.26911 2.27167 2.28002 2.29159 2.29844 2.31428 2.34984 2.37163 2.37458 2.38488 2.38867 2.39829 2.40523 2.40872 2.41939 2.43885 2.45679 2.48087 2.50854 2.51801 2.55814 2.56081 2.57128 2.57911 2.59405 2.60734 2.63568 2.65037 2.66404 2.68398 2.70142 2.71640 2.74836 2.75156 2.76329 2.77251 2.78664 2.80890 2.91760 2.95234 2.96140 2.97530 2.98064 2.98347 3.03328 3.06964 3.09845 3.12419 3.12596 3.14926 3.15795 3.18338 3.21291 3.25336 3.26462 3.27360 3.28029 3.30086 3.32093 3.37146 3.40936 3.45075 3.51995 3.54042 3.64679 3.70497 3.79500 3.89503 3.98621 4.46545 4.50224 4.57640 4.58133 4.61502 4.63914 4.64714 4.66815 4.70037 4.70923 4.76218 4.84750 4.85834 4.88355 4.92728 5.08691 5.10344 5.36466 5.85383

9.93044 -3.8799 -0.3251 -0.8925 3.9945 |XX|YY|ZZ|XY|XZ|YZ| -168.4589 -140.8921 -128.2929 -25.1057 3.4995 1.3417

|XX|YY|ZZ|XY|XZ|YZ| -22.5776 4.9892 17.5884 -25.1057 3.4995 1.3417

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -238.0146 -36.3082 -17.5450 -75.4763 -161.8008 10.5262 -4.2954 3.7279 -8.0475 11.1796

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36.481736 14 6 7 16 11 2 1

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