Version2.0 2020-08-01T06:56:17Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 14-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)(CNC(=O)c1cn(nn1)c2cccc(c2)[N+](=O)[O-])c3ccc(cc3)F C67170217 RHF 6-31G(d) (6D,7F) CC(C)(CNC(=O)c1cn(nn1)c2cccc(c2)[N+](=O)[O-])c3ccc(cc3)F C01[X(C19H18F1N5O3)] 132 C1 456 Fc1ccc(cc1)C(CNC(=O)c1nnn(c1)c1cccc(c1)[N+](=O)[O-])(C)C Fc1ccc(cc1)C(CNC(=O)c1nnn(c1)c1cccc(c1)[N+](=O)[O-])(C)C CC(C)(CNC(=O)c1cn(nn1)c2cccc(c2)[N+]([O-])=O)c3ccc(F)cc3 InChIKey=DUTFPENUPMMKGR-UHFFFAOYSA-N InChI=1S/C19H18FN5O3/c1-19(2,13-6-8-14(20)9-7-13)12-21-18(26)17-11-24(23-22-17)15-4-3-5-16(10-15)25(27)28/h3-11H,12H2,1-2H3,(H,21,26) InChI=1/C19H18FN5O3/c1-19(2,13-6-8-14(20)9-7-13)12-21-18(26)17-11-24(23-22-17)15-4-3-5-16(10-15)25(27)28/h3-11H,12H2,1-2H3,(H,21,26)/f/h21H CC(C)(CNC(=O)c1cn(nn1)c2cccc(c2)[N+](=O)[O-])c3ccc(cc3)F C01[X(C19H18F1N5O3)] 132 C01 456 Fc1ccc(cc1)C(CNC(=O)c1nnn(c1)c1cccc(c1)[N+](=O)[O-])(C)C F[C]1[CH][CH][C]([CH][CH]1)C(CNC(=O)[C]1[N][N][N@]([CH]1)[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])(C)C CC(C)(CNC(=O)[C]1[CH]N([N][N]1)[C]2[CH][CH][CH][C]([CH]2)N([O])[O])[C]3[CH][CH][C](F)[CH][CH]3 InChIKey=DUTFPENUPMMKGR-UHFFFAOYSA-N InChI=1S/C19H18FN5O3/c1-19(2,13-6-8-14(20)9-7-13)12-21-18(26)17-11-24(23-22-17)15-4-3-5-16(10-15)25(27)28/h3-11H,12H2,1-2H3,(H,21,26) InChI=1/C19H18FN5O3/c1-19(2,13-6-8-14(20)9-7-13)12-21-18(26)17-11-24(23-22-17)15-4-3-5-16(10-15)25(27)28/h3-11H,12H2,1-2H3,(H,21,26)/f/h21H 2346.2260277680 -1326.1024701 1-A 22664.3007 100 356 456 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.30646 -20.61622 -20.61569 -20.53208 -15.87114 -15.70134 -15.66819 -15.62803 -15.59167 -11.36494 -11.33559 -11.32689 -11.32024 -11.31412 -11.29560 -11.29391 -11.29053 -11.28557 -11.27885 -11.26607 -11.25248 -11.24448 -11.24248 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.04061 0.07905 0.12940 0.13170 0.14496 0.15032 0.17025 0.20669 0.21817 0.24239 0.24515 0.26693 0.26886 0.28244 0.28498 0.28730 0.29507 0.30082 0.30746 0.31461 0.31614 0.32286 0.32919 0.33853 0.34842 0.35202 0.35534 0.36438 0.37119 0.38025 0.38573 0.38947 0.39093 0.39806 0.40410 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598.2208 606.4548 613.0950 620.9770 636.6635 701.6428 704.1476 722.8644 744.0140 745.4659 785.5157 804.2201 827.7192 852.4337 861.2640 876.7947 884.4423 917.4311 925.1769 931.4172 948.2067 985.0034 985.8500 1011.5888 1046.6482 1054.3200 1072.3008 1072.6142 1073.9881 1093.0137 1097.4451 1101.2850 1114.4067 1124.4920 1129.7032 1153.8902 1163.4315 1168.7005 1192.0574 1201.3591 1210.1501 1232.5048 1244.1914 1270.0166 1296.4273 1305.6442 1320.4029 1328.2515 1370.7886 1372.1380 1376.1014 1396.6986 1401.5741 1437.0921 1452.2469 1458.8096 1464.5116 1538.7736 1555.7319 1565.9613 1576.6117 1582.3583 1591.4418 1628.8872 1633.8448 1641.9645 1647.5164 1652.3745 1655.3963 1662.2725 1673.5416 1701.1199 1721.1562 1773.5201 1788.3811 1793.4708 1809.2830 1824.3219 1875.4776 1940.4747 3208.5131 3220.0756 3230.6162 3270.3193 3282.1149 3287.6019 3291.3329 3331.0957 3381.4028 3388.0491 3391.7132 3400.4682 3404.0544 3415.4283 3444.7157 3457.1461 3503.0606 3876.2144 7.7202 5.7830 6.5407 9.6974 11.8495 4.4008 5.1970 6.0225 6.0112 5.8681 6.7458 4.4195 5.9758 5.7015 3.0141 2.3761 5.6800 1.2050 3.4348 2.9955 3.2835 2.4575 6.1694 4.3707 2.6317 7.0296 3.9635 3.0439 3.8654 3.6214 4.2859 6.0432 4.6402 5.5832 5.9596 2.2251 2.5342 1.6588 4.6650 7.1868 4.4229 6.2790 3.3980 2.5209 10.9193 3.7880 8.0911 3.9869 5.5879 3.6314 3.2222 1.6379 3.8124 1.2666 1.6293 8.3020 1.5282 2.0447 1.4877 1.4713 1.3891 1.4218 2.0251 5.8576 1.4330 3.1725 2.7272 3.3392 1.3911 1.6032 2.3876 3.5670 2.3349 1.7797 1.9277 2.4036 2.2257 3.0277 1.2387 2.2327 2.5208 1.8579 3.0550 2.7920 3.9104 3.1137 2.3035 2.4706 1.8058 1.3646 1.4997 1.3966 1.2465 2.4634 3.2378 1.4242 4.7440 1.0500 4.1519 1.0843 1.0564 7.5806 1.0770 1.0671 3.3786 2.4597 2.7000 3.6717 6.2949 6.4769 6.1599 5.6911 11.8612 9.3448 1.0389 1.0374 1.0687 1.1024 1.1022 1.1009 1.1035 1.0969 1.0890 1.0905 1.0914 1.0961 1.0962 1.0933 1.0950 1.0941 1.1029 1.0788 0.0009 0.0011 0.0020 0.0096 0.0139 0.0054 0.0131 0.0196 0.0379 0.0440 0.0595 0.0720 0.1224 0.1464 0.0878 0.0790 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3.2278 0.3908 0.0369 1.6046 0.9888 6.7681 5.9800 7.8912 3.7969 2.2544 35.2808 15.0369 76.0821 11.3633 0.1793 0.1363 3.8076 8.0648 11.8516 4.6900 3.2632 50.0086 66.0818 18.4253 71.5425 7.8733 13.2696 2.4798 1.4709 63.5123 19.9324 10.2884 10.3977 9.7822 11.7194 1.2264 3.0142 2.5933 4.3545 0.2258 4.4341 6.5226 34.3682 2.5158 2.5615 146.0410 5.7030 6.0835 3.1027 11.3867 15.2998 23.9611 2.3638 35.3491 33.2987 11.4596 6.0858 2.6968 128.1684 4.8845 41.6944 258.3753 10.1000 86.6257 2.2308 39.8441 3.3428 4.9883 2.7112 14.3825 24.7090 35.3660 1.9277 125.3983 1.7643 1.3535 264.2042 4.2811 16.8262 117.1606 164.2154 92.1897 524.9713 3.3573 201.7738 93.2646 45.0165 318.2067 292.4935 28.9695 30.2649 35.2408 44.7525 12.8619 74.4707 44.3737 7.2681 12.1369 6.4985 7.3214 12.2025 5.0668 9.7195 3.3212 12.2262 6.5430 56.1523 1.5730 4.5865 3.0453 2.3826 1.6370 5.1318 0.8795 0.5371 1.4659 0.6030 0.6550 1.0724 2.1681 0.9021 1.4397 0.9327 2.0484 0.1139 4.1365 0.7834 1.1128 0.7456 2.3682 0.3024 1.0761 1.4939 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12.00000 12.00000 12.00000 12.00000 14.00307 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 2244.7853 41602.9028 42214.7077 0.99999 0.00433 -0.00280 -0.00431 0.99995 0.00881 0.00284 -0.00879 0.99996 1 0.03858 0.00208 0.00205 0.80397 0.04338 0.04275 20.06 25.98 32.45 58.89 64.14 65.88 94.07 106.96 148.91 162.27 176.05 239.20 268.30 300.36 319.87 341.85 394.37 415.72 426.16 440.89 450.19 471.19 502.13 536.81 606.80 611.12 637.65 670.04 684.80 689.66 694.85 708.93 739.62 802.95 860.71 872.55 882.11 893.45 916.02 1009.51 1013.11 1040.04 1070.47 1072.56 1130.18 1157.09 1190.90 1226.46 1239.17 1261.51 1272.52 1319.98 1331.12 1340.10 1364.26 1417.20 1418.42 1455.45 1505.89 1516.93 1542.80 1543.25 1545.23 1572.60 1578.98 1584.50 1603.38 1617.89 1625.39 1660.19 1673.92 1681.50 1715.10 1728.49 1741.14 1773.30 1790.11 1827.27 1865.27 1878.53 1899.77 1911.06 1972.26 1974.20 1979.90 2009.54 2016.55 2067.66 2089.46 2098.90 2107.11 2213.95 2238.35 2253.07 2268.39 2276.66 2289.73 2343.61 2350.74 2362.42 2370.41 2377.40 2381.75 2391.64 2407.85 2447.53 2476.36 2551.70 2573.08 2580.40 2603.15 2624.79 2698.39 2791.91 4616.33 4632.97 4648.14 4705.26 4722.23 4730.13 4735.49 4792.70 4865.08 4874.65 4879.92 4892.52 4897.68 4914.04 4956.18 4974.06 5040.12 5577.01 0.384277 0.407174 0.408118 0.327453 -1325.718193 -1325.695296 -1325.694352 -1325.775017 2.705517D-04 MUNgauss RevisionA2.0 retrievium 01-Aug-2020 DUDE CC(C)(CNC(=O)c1cn(nn1)c2cccc(c2)[N+](=O)[O-])c3ccc(cc3)F C67170217 RHF 6-31G(d) (6D,10F) C1 383.139368 |X|Y|Z| 24.469315 30.260973 145.429691 47.575781 21 6 7 17 4 |36.858105| |12.359641|36.858105| |7.562340|12.369403|36.858105| |7.590719|12.322425|7.576413|36.858105| |6.401045|7.573714|6.367791|13.145415|53.358707| |4.573390|5.435482|5.464365|7.752103|19.293140|36.858105| |3.945862|4.977939|5.350652|6.705264|11.459963|15.824182|73.516695| |3.780197|4.034815|4.113250|5.063155|10.882096|12.839238|14.518593|36.858105| |3.009164|3.212699|3.381626|3.823943|7.051283|7.479965|11.635403|14.037697|36.858105| |2.755884|2.811215|2.905416|3.240425|5.803275|5.317529|8.115839|8.950365|14.190587|53.358707| |3.068012|3.005550|3.012479|3.460291|6.388246|5.352517|7.585411|8.916604|8.680138|19.479409|53.358707| |3.793356|3.727215|3.653438|4.469128|9.191865|7.573392|9.459988|14.067966|8.692208|12.351700|20.570125|53.358707| |2.297771|2.331398|2.420899|2.614695|4.407586|3.851512|6.267944|5.403384|7.640027|18.288828|10.864666|7.541018|36.858105| |2.112260|2.171590|2.309779|2.387690|3.906121|3.429474|5.865358|4.452371|6.254639|10.680181|7.266204|5.789701|13.748048|36.858105| |1.835991|1.875842|1.982326|2.036312|3.237270|2.750036|4.761198|3.377834|4.329194|7.017986|5.481011|4.506301|7.944123|13.757145|36.858105| 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|3.776438|4.399891|3.782126|3.728902|3.973933|2.573162|4.639239|2.164275|1.917769|2.373863|2.457034|2.787252|1.546871|1.481388|1.337878|1.265501|1.308442|1.440154|1.663596|2.025956|2.212739|6.830416|8.022323|13.815762|36.858105| |3.981935|4.928171|4.010322|4.479254|4.547373|2.915678|5.293265|2.394741|2.101224|2.571777|2.657683|3.047049|1.660946|1.580432|1.418992|1.341535|1.392809|1.542961|1.766481|2.142068|2.354831|7.837775|6.910418|7.943235|13.885894|36.858105| |5.232372|7.365898|5.290844|6.646085|6.009298|3.681565|6.608238|2.894882|2.468788|2.977627|3.097550|3.639435|1.885971|1.779101|1.576607|1.483473|1.547588|1.735664|1.947349|2.344216|2.599112|13.697820|8.020971|6.896993|8.009364|13.713578|36.858105| |3.010640|3.365583|3.014435|2.975947|3.311586|2.192568|3.969529|1.885785|1.698319|2.120749|2.184762|2.442337|1.399107|1.346491|1.227127|1.165267|1.201241|1.311270|1.535990|1.880201|2.041377|4.624119|5.309580|8.152669|14.315656|8.159821|5.299377|97.533100| |17.587233|8.711392|6.852575|5.487960|6.521339|3.752131|5.977906|3.218225|2.659799|3.359192|3.696603|4.408905|2.102110|1.959174|1.721510|1.621834|1.705366|1.931889|2.138495|2.557519|2.862965|6.876692|6.907137|4.752588|3.838217|3.808912|4.699387|6.935556|0.500000| |17.539410|8.730873|5.482146|6.912451|7.812138|4.111984|6.313176|3.481368|2.795392|3.537556|3.976274|4.869637|2.185320|1.991614|1.745721|1.662719|1.775703|2.033861|2.241756|2.660496|3.039963|6.876549|5.681590|4.267121|3.808672|4.083933|5.279999|6.884161|0.302320|0.500000| |17.558475|8.745526|6.915815|6.912620|9.783909|5.088745|7.390760|4.382309|3.391207|4.276306|4.898929|6.224444|2.571550|2.334457|2.006368|1.885900|2.011580|2.337628|2.493780|2.938952|3.356492|5.488138|4.708694|3.543203|3.123530|3.298357|4.185381|5.797091|0.303732|0.300364|0.500000| |6.919191|8.760002|17.577767|6.911846|9.733021|6.442154|10.585664|4.936498|3.962675|4.590238|4.778192|5.898319|2.750212|2.613525|2.204444|1.995917|2.062913|2.378610|2.488824|2.955659|3.261858|5.493790|4.678217|3.532033|3.127632|3.316036|4.218117|5.803700|0.170281|0.140941|0.208019|0.500000| |5.485674|8.745263|17.571328|6.906304|7.772347|5.391125|10.463286|3.964167|3.365879|3.848443|3.870233|4.609105|2.378053|2.301520|1.978973|1.795701|1.837533|2.081393|2.236774|2.682910|2.923813|6.879403|5.582310|4.227763|3.815219|4.134212|5.382179|6.893992|0.139860|0.122409|0.141015|0.301485|0.500000| |6.866707|8.737774|17.572143|5.487099|6.501402|4.214209|7.364987|3.421061|2.913598|3.505558|3.640034|4.282454|2.196915|2.117729|1.843416|1.690757|1.735967|1.954088|2.134201|2.567486|2.800971|6.903202|6.831628|4.735123|3.851611|3.841188|4.752406|6.955310|0.203881|0.140092|0.170412|0.302532|0.301547|0.500000| |6.935540|8.796350|5.507890|17.562539|12.594241|5.995778|9.261694|4.398121|3.408672|4.065194|4.412056|5.593261|2.447700|2.214412|1.912755|1.807176|1.933121|2.243694|2.412240|2.843925|3.264138|6.925729|4.678407|3.771489|3.788834|4.682989|6.880850|6.844028|0.141242|0.207752|0.170188|0.140914|0.141211|0.122829|0.500000| |5.511985|8.775424|6.938904|17.659717|12.723038|7.608638|14.061679|4.810394|3.808744|4.271904|4.379759|5.469107|2.563755|2.379524|2.033247|1.879256|1.972369|2.279468|2.418239|2.864130|3.215344|6.859836|4.627054|3.737568|3.764269|4.668988|6.878151|6.807279|0.122638|0.141041|0.141307|0.171276|0.207787|0.141177|0.301997|0.500000| |6.549243|6.418741|5.315639|8.978387|26.052833|9.505142|10.873853|7.732896|4.987013|5.997571|7.135477|10.898225|3.325303|2.872723|2.389185|2.243064|2.449402|2.973092|2.985955|3.441647|4.056265|4.392025|3.502062|2.845342|2.713344|3.047133|3.902382|5.148064|0.135025|0.171027|0.225000|0.167848|0.128179|0.118670|0.221851|0.180997|0.500000| |2.728538|2.984942|3.205527|3.508715|6.058701|6.367378|11.608585|8.600474|17.858376|12.156745|8.071271|7.998396|6.693831|6.423567|4.487920|3.691319|3.763850|4.672098|4.063395|4.649027|5.093487|2.486726|2.172849|1.910982|1.870068|2.048982|2.382452|3.747964|0.067918|0.070367|0.083253|0.102184|0.091542|0.077256|0.086699|0.100904|0.114739|0.500000| |2.202696|2.298505|2.501141|2.511856|4.101255|3.687046|6.474008|4.683652|6.742013|9.784388|6.735314|5.735247|8.915020|17.737166|8.922836|5.648006|4.997566|5.638172|4.917506|5.722333|5.722093|1.968520|1.792807|1.601100|1.549245|1.651412|1.864978|3.158503|0.056861|0.056989|0.067485|0.079305|0.069907|0.063521|0.063670|0.070209|0.082086|0.209805|0.500000| |1.728289|1.775724|1.894211|1.907122|2.982983|2.522843|4.451489|2.995249|3.748372|5.690076|4.587985|3.927473|5.654046|8.936775|17.744538|8.938146|5.684461|4.937272|5.665924|7.168474|6.051222|1.570886|1.457043|1.327460|1.292013|1.364492|1.506859|2.676480|0.045351|0.045516|0.052063|0.058175|0.052894|0.049282|0.049634|0.053257|0.060579|0.111190|0.215639|0.500000| |1.577199|1.589589|1.647841|1.713778|2.666264|2.181481|3.753543|2.589946|3.072495|4.926270|4.287602|3.589768|4.953565|5.635155|8.874033|17.794290|8.936328|5.625468|9.789597|14.235303|8.841428|1.418273|1.318174|1.208886|1.182053|1.248338|1.370058|2.462080|0.041366|0.042278|0.047457|0.050011|0.045463|0.043038|0.045592|0.047278|0.055358|0.085861|0.123946|0.213537|0.500000| 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