Version2.1 2021-01-13T23:22:49Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 08-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(c(c1)C(F)(F)F)NC(=O)C[NH+]2CCN(CC2)c3c(cc(cn3)[N+](=O)[O-])C(=O)N C31577234 RHF 6-31G(d) (6D,7F) c1ccc(c(c1)C(F)(F)F)NC(=O)C[NH+]2CCN(CC2)c3c(cc(cn3)[N+](=O)[O-])C(=O)N C01[X(C19H20F3N6O4)] 150 C1 520 O=C(Nc1ccccc1C(F)(F)F)C[NH+]1CCN(CC1)c1ncc(cc1C(=O)N)[N+](=O)[O-] O=C(Nc1ccccc1C(F)(F)F)C[NH+]1CCN(CC1)c1ncc(cc1C(=O)N)[N+](=O)[O-] NC(=O)c1cc(cnc1N2CC[NH+](CC2)CC(=O)Nc3ccccc3C(F)(F)F)[N+]([O-])=O InChIKey=JNFREXHRIGDGMM-UHFFFAOYSA-O InChI=1S/C19H19F3N6O4/c20-19(21,22)14-3-1-2-4-15(14)25-16(29)11-26-5-7-27(8-6-26)18-13(17(23)30)9-12(10-24-18)28(31)32/h1-4,9-10H,5-8,11H2,(H2,23,30)(H,25,29)/p+1 InChI=1/C19H19F3N6O4/c20-19(21,22)14-3-1-2-4-15(14)25-16(29)11-26-5-7-27(8-6-26)18-13(17(23)30)9-12(10-24-18)28(31)32/h1-4,9-10H,5-8,11H2,(H2,23,30)(H,25,29)/p+1/fC19H20F3N6O4/h25-26H,23H2/q+1 c1ccc(c(c1)C(F)(F)F)NC(=O)C[NH+]2CCN(CC2)c3c(cc(cn3)[N+](=O)[O-])C(=O)N C01[X(C19H20F3N6O4)] 150 C01 520 O=C(Nc1ccccc1C(F)(F)F)C[NH+]1CCN(CC1)c1ncc(cc1C(=O)N)[N+](=O)[O-] O=C(N[C]1[CH][CH][CH][CH][C]1C(F)(F)F)C[NH]1CC[N@](CC1)[C]1[N][CH][C]([CH][C]1[C]([NH2])=O)[N]([O])[O] NC(=O)[C]1[CH][C]([CH][N][C]1N2CC[NH](CC2)CC(=O)N[C]3[CH][CH][CH][CH][C]3C(F)(F)F)N([O])[O] InChIKey=UKXJPJASRJIJDV-UHFFFAOYSA-N InChI=1S/C19H20F3N6O4/c20-19(21,22)14-3-1-2-4-15(14)25-16(29)11-26-5-7-27(8-6-26)18-13(17(23)30)9-12(10-24-18)28(31)32/h1-4,9-10,26H,5-8,11H2,(H2,23,30)(H,25,29) InChI=1/C19H20F3N6O4/c20-19(21,22)14-3-1-2-4-15(14)25-16(29)11-26-5-7-27(8-6-26)18-13(17(23)30)9-12(10-24-18)28(31)32/h1-4,9-10,26H,5-8,11H2,(H2,23,30)(H,25,29)/f/h25H,23H2 3221.8390480864 -1655.3316443 1-A 22881.7995 117 403 520 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12.00000 12.00000 12.00000 12.00000 18.99840 18.99840 18.99840 14.00307 12.00000 15.99491 12.00000 14.00307 1.00783 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 15.99491 15.99491 12.00000 15.99491 14.00307 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 1.00783 5397.6383 40431.9865 41436.1304 0.99996 -0.00167 -0.00825 0.00190 0.99961 0.02797 0.00820 -0.02798 0.99957 1 0.01605 0.00214 0.00209 0.33436 0.04464 0.04355 19.61 24.45 29.90 56.30 67.82 75.85 82.40 91.25 103.13 122.76 148.53 164.82 198.90 213.04 228.18 235.48 274.84 313.48 333.92 380.37 405.97 437.41 453.21 498.71 502.93 508.48 536.58 552.29 564.23 573.14 610.10 636.87 686.04 706.94 722.45 733.42 743.28 756.04 776.94 807.77 815.41 852.04 869.70 908.64 918.93 929.45 941.36 943.64 993.17 1025.27 1029.39 1058.82 1116.33 1142.21 1185.17 1203.55 1220.06 1244.84 1252.39 1270.54 1289.45 1318.64 1322.51 1342.73 1442.61 1453.33 1461.07 1504.40 1540.04 1557.30 1580.20 1589.04 1602.87 1616.91 1629.59 1638.95 1647.18 1651.12 1677.83 1690.24 1722.69 1739.43 1758.44 1759.97 1767.21 1808.45 1816.35 1846.04 1878.93 1886.83 1890.54 1898.93 1915.06 1952.16 1977.39 1988.03 2005.77 2029.12 2052.54 2073.80 2101.95 2127.65 2135.14 2145.33 2168.33 2180.37 2222.54 2241.04 2268.66 2281.37 2288.45 2314.57 2335.60 2340.01 2343.87 2348.57 2355.78 2372.08 2380.45 2383.52 2399.57 2479.86 2536.96 2575.29 2587.69 2598.11 2612.82 2704.97 2802.62 2820.68 4547.89 4616.67 4704.98 4720.34 4726.51 4780.23 4796.52 4824.84 4827.83 4870.32 4874.68 4887.77 4902.24 4922.21 4941.18 4946.85 5197.52 5510.96 5537.28 5695.82 0.435292 0.461622 0.462566 0.374249 -1654.896352 -1654.870023 -1654.869078 -1654.957395 2.962167D-04 MUNgauss RevisionA2.0 retrievium 13-Jan-2021 DUDE c1ccc(c(c1)C(F)(F)F)NC(=O)C[NH+]2CCN(CC2)c3c(cc(cn3)[N+](=O)[O-])C(=O)N C31577234 RHF 6-31G(d) (6D,10F) C1 453.149813 |X|Y|Z| 140.569568 42.898224 35.800755 59.989366 21 6 7 17 4 |36.858105| |13.796455|36.858105| |7.938217|13.719665|36.858105| |6.890449|7.963625|13.831068|36.858105| |7.939825|6.871532|7.919268|13.662806|36.858105| |13.722719|7.939618|6.867167|7.940254|13.784456|36.858105| |5.036204|4.453792|5.038719|7.586189|12.657783|7.599834|36.858105| |4.648447|3.858407|4.009255|5.248826|8.119906|7.029689|14.520437|97.533100| |4.152128|3.869548|4.476295|6.423700|8.098473|5.571351|14.288389|20.133919|97.533100| |4.137863|3.865438|4.491102|6.478795|8.112532|5.547109|14.310442|20.122648|20.162569|97.533100| |4.539064|5.142766|7.830301|13.300559|7.797581|5.139498|6.673760|10.313311|14.729383|15.062902|53.358707| |3.768438|4.237506|5.915185|7.832655|5.674075|4.148047|5.331830|8.845114|13.830654|11.523785|19.381383|36.858105| |3.779036|4.274646|5.700015|6.720621|5.167693|4.035231|4.688723|8.203525|12.526589|9.451685|11.459367|15.887138|73.516695| |2.928113|3.203016|4.123166|5.028575|4.126102|3.206220|4.258549|7.496617|11.117835|10.047920|10.674504|12.445478|14.415244|36.858105| |2.580788|2.773272|3.390960|3.946621|3.444722|2.802898|3.609531|6.684852|9.874733|8.120176|7.129617|7.841080|13.026827|12.837843|53.358707| |2.697617|2.939418|3.600671|4.072160|3.493119|2.880038|3.515823|6.542361|9.571497|7.613248|7.057944|8.131692|16.535937|9.556908|25.564052|0.500000| |2.515316|2.600526|3.070854|3.663125|3.439620|2.812794|3.849995|7.292124|11.318086|8.491745|6.211302|6.094194|10.520895|7.682005|17.210246|0.259806|36.858105| |2.190190|2.252555|2.573709|2.932234|2.801378|2.399676|3.059660|6.093267|8.628281|6.635626|4.656106|4.316108|8.073315|4.988777|10.421203|0.197273|12.522776|36.858105| |1.936759|2.011081|2.291334|2.554899|2.409017|2.089017|2.592682|5.207437|6.960364|5.797416|4.078863|3.682686|6.663247|4.514636|9.141659|0.165300|7.924405|13.132121|53.358707| |1.960958|2.080859|2.402700|2.627825|2.398500|2.078231|2.500551|4.951533|6.550164|5.622729|4.261356|3.936814|7.156881|4.994793|10.511652|0.197048|6.658881|7.965145|17.802385|36.858105| |2.170200|2.333094|2.776134|3.090851|2.739156|2.311638|2.849841|5.480100|7.422753|6.561569|5.310419|5.090056|8.604187|7.629891|17.254086|0.255972|7.658394|6.602947|10.728377|12.573148|36.858105| |1.717972|1.769560|1.974952|2.166553|2.075247|1.840304|2.225406|4.584078|5.855318|4.958885|3.352196|2.910933|5.315609|3.388386|6.130060|0.117495|5.169930|7.842554|18.484884|7.865061|5.172994|36.858105| |1.553675|1.599259|1.774839|1.933593|1.855570|1.657457|1.988768|4.131720|5.111679|4.506398|2.981718|2.521194|4.503663|2.955083|5.020028|0.094802|4.028202|5.164467|10.593438|6.009242|4.409524|13.505378|36.858105| |1.415940|1.450516|1.588749|1.712948|1.657689|1.502236|1.766845|3.723568|4.488284|3.980020|2.590723|2.153313|3.879928|2.444152|4.006674|0.077751|3.192370|3.989357|7.047491|4.340826|3.372959|8.001282|13.777521|36.858105| |1.407170|1.435460|1.559451|1.673805|1.630439|1.489901|1.730912|3.675558|4.411008|3.843102|2.495978|2.073686|3.802732|2.290522|3.753276|0.074696|3.030592|3.888376|6.327785|3.885887|3.030472|7.065126|7.990125|13.786221|36.858105| |1.529802|1.558491|1.695020|1.825674|1.781330|1.624232|1.891102|4.005248|4.892681|4.140274|2.715429|2.286016|4.267489|2.492143|4.182443|0.084698|3.467391|4.753732|7.325953|4.293856|3.269651|8.339286|6.954959|7.983033|13.828241|36.858105| |1.698276|1.737754|1.914527|2.084615|2.019037|1.814168|2.153159|4.492794|5.678494|4.703647|3.149324|2.714946|5.094720|3.007124|5.301337|0.106887|4.539105|7.037039|11.210469|5.785727|4.129368|14.464967|7.962908|6.927064|8.102149|14.438324|53.358707| |1.280621|1.301999|1.400165|1.490327|1.459369|1.348862|1.541326|3.306928|3.876291|3.419271|2.194090|1.795292|3.291413|1.950894|3.105549|0.062320|2.471237|3.025143|4.674849|3.020863|2.469932|4.594524|5.127065|7.764447|13.132788|7.767571|7.064549|53.358707| |1.206751|1.227776|1.319251|1.401276|1.370979|1.268914|1.447268|3.109338|3.606814|3.236444|2.064672|1.675475|3.042477|1.829871|2.868954|0.057137|2.253564|2.675579|4.171053|2.757897|2.305314|3.945983|4.681372|7.085574|8.434262|5.433723|5.626765|21.746754|73.516695| |1.266433|1.283533|1.371173|1.453598|1.429801|1.330814|1.504334|3.246105|3.779832|3.308659|2.118518|1.728487|3.197772|1.847237|2.924125|0.059435|2.332179|2.847398|4.219154|2.748700|2.275784|3.978741|4.103971|5.431506|8.436343|7.078605|6.466584|21.774389|15.967486|73.516695| |1.537424|1.588317|1.774217|1.938802|1.849093|1.641506|1.987722|4.105695|5.040473|4.603616|3.032024|2.533794|4.396094|3.068252|5.030428|0.091696|3.877586|4.438027|8.771032|5.646004|4.645714|7.426096|12.641242|7.611765|5.056891|4.489640|6.865756|5.233077|6.719539|5.655003|36.858105| |1.617295|1.687136|1.907241|2.085487|1.958190|1.722437|2.090900|4.257169|5.280638|4.890140|3.323031|2.802184|4.789277|3.524775|5.783731|0.102780|4.184874|4.505054|8.989475|6.674754|5.846287|6.309808|7.979919|5.369714|4.024723|3.792643|5.996953|4.333041|5.536617|4.855339|15.841686|73.516695| |1.418369|1.454953|1.609446|1.754489|1.692133|1.515328|1.827481|3.825635|4.572168|4.260411|2.708988|2.209305|3.809327|2.618207|4.096100|0.075412|3.189283|3.524736|6.209173|4.044926|3.578066|5.216472|7.907414|6.676768|4.547329|3.856033|5.490346|5.064588|6.857606|5.428593|14.135117|15.187702|53.358707| |17.739899|8.926912|5.645000|4.962821|5.654037|8.926390|4.106245|9.076295|7.835999|7.803370|4.919465|3.118749|5.621462|2.516218|3.083100|0.065698|2.225711|1.977817|2.398568|1.778306|1.940641|1.582999|1.439383|1.322761|1.319986|1.431300|2.142985|1.646807|2.029912|2.135152|1.420714|2.641719|1.794490|0.500000| |8.927360|17.736666|8.924028|5.664577|4.952747|5.645634|3.559895|7.161005|7.183111|7.174564|5.679733|3.614243|6.591717|2.842319|3.413145|0.074210|2.333133|2.061325|2.538318|1.945071|2.159129|1.656682|1.505568|1.374075|1.362352|1.473870|2.220782|1.691221|2.087264|2.181958|1.494247|2.819338|1.867316|0.214880|0.500000| |5.642507|8.879349|17.744011|8.971606|5.644184|4.951106|4.111229|7.512583|8.630160|8.669854|9.820942|5.935817|10.227638|4.260741|4.738588|0.103861|3.024907|2.553976|3.151239|2.486475|2.903333|1.990604|1.794927|1.603463|1.567507|1.697294|2.610278|1.913930|2.359948|2.441444|1.802219|3.474754|2.214662|0.124006|0.214415|0.500000| |8.914273|5.652590|4.952765|5.648236|8.941381|17.766059|7.041846|18.134292|11.731681|11.654049|5.672723|3.514992|6.109727|2.844941|3.464999|0.072015|2.619787|2.271000|2.692383|1.940609|2.128334|1.762824|1.594125|1.454340|1.447590|1.576097|2.379015|1.792704|2.204053|2.316718|1.574722|2.912577|1.993659|0.215473|0.124231|0.107557|0.500000| |4.030336|4.403648|6.123529|9.145080|6.737671|4.623319|6.503861|10.216665|13.618321|17.456620|26.007752|9.451864|10.845339|7.522980|6.630995|0.126577|4.326605|3.236029|3.951407|3.009806|3.797384|2.397350|2.167588|1.880211|1.793718|1.929243|3.028107|2.149770|2.659482|2.696934|2.244121|4.395370|2.753863|0.091495|0.101868|0.160196|0.108177|0.500000| |2.744848|3.070484|3.949029|4.512184|3.629704|2.915275|3.605115|6.527047|8.885629|8.630051|9.087690|8.879689|11.612401|17.602099|12.348510|0.212694|5.630816|4.167709|5.506011|4.761841|7.478124|3.131146|2.808636|2.340645|2.176127|2.330181|3.762322|2.543326|3.142830|3.135919|2.974771|6.210997|3.467472|0.066103|0.077326|0.118940|0.071779|0.184694|0.500000| |2.820468|2.998953|3.763127|4.723448|4.105579|3.165930|4.533376|7.969073|11.762197|11.467273|9.750308|8.679997|10.665332|17.634457|12.323034|0.184696|7.387480|4.720214|5.878738|4.474644|6.468387|3.297043|2.938413|2.428056|2.253633|2.423889|3.944374|2.619158|3.228788|3.224711|3.121690|6.347832|3.690554|0.067676|0.073561|0.104673|0.079382|0.221030|0.300901|0.500000| |2.377690|2.434154|2.853739|3.427685|3.278835|2.682215|3.799791|7.274981|10.879113|8.810407|5.843077|5.285039|8.485849|7.075907|12.400063|0.182204|17.632402|8.853414|9.770554|5.841899|6.963033|4.943643|4.099061|3.216045|2.971167|3.287966|5.682833|3.311475|3.999803|4.034285|4.162764|8.031555|4.734709|0.058708|0.060700|0.077770|0.070171|0.119574|0.149131|0.224555|0.500000| |2.850585|2.905697|3.436552|4.241685|4.082672|3.264295|4.680084|8.664108|15.095798|9.786202|7.039873|6.902795|12.314912|7.166634|12.356962|0.228411|17.644777|8.796503|7.721314|4.988948|5.605966|4.193132|3.356151|2.781938|2.710173|3.119813|5.364251|3.082006|3.668898|3.864986|3.202575|6.018259|3.719533|0.069307|0.071156|0.091435|0.084202|0.131339|0.143199|0.191268|0.298904|0.500000| |2.107833|2.127959|2.388061|2.730338|2.691760|2.333332|3.011321|6.157878|8.536727|6.499440|4.222119|3.732373|6.890190|4.149362|7.608303|0.144712|8.988082|17.640722|12.434458|5.715900|4.938483|7.337971|5.034028|4.043829|4.044064|5.032899|9.860033|4.295284|4.917864|5.318410|4.230750|7.241287|4.772354|0.053285|0.054041|0.064892|0.062369|0.082510|0.097330|0.114359|0.216343|0.212039|0.500000| |2.244543|2.321521|2.635931|2.945765|2.795798|2.427348|2.963943|5.924852|8.294849|6.263063|4.560301|4.272728|8.574125|4.590608|9.285096|0.205935|8.812962|17.510809|12.214212|7.143782|5.768437|6.623066|4.474787|3.662707|3.735867|4.738150|9.380956|4.032937|4.603519|5.078837|3.772445|6.800632|4.163567|0.056440|0.059338|0.072916|0.063533|0.085758|0.108843|0.115251|0.173206|0.213714|0.303212|0.500000| |1.782448|1.890858|2.161213|2.332304|2.137699|1.875274|2.220370|4.449901|5.687219|5.046910|3.733118|3.319788|5.943236|4.147854|7.660034|0.144657|4.965227|5.722644|12.402034|17.731636|9.037018|7.388554|6.676261|4.761612|4.047513|4.206951|7.211295|4.291136|5.216670|4.990264|6.688873|15.078006|6.213172|0.045240|0.049532|0.062434|0.048877|0.074350|0.115055|0.106419|0.130298|0.109321|0.127393|0.145264|0.500000| |2.000489|2.137220|2.457394|2.641176|2.395737|2.096189|2.446782|4.855866|6.396904|5.390936|4.197374|3.918729|7.529231|4.623566|9.456393|0.208593|5.882610|7.261647|12.309129|17.448451|8.845485|6.655261|5.003387|3.931651|3.731364|4.276228|7.758230|4.023864|4.733391|4.895115|4.449958|8.786123|4.608813|0.050490|0.055837|0.071070|0.054164|0.080423|0.123187|0.110954|0.135310|0.132258|0.146487|0.217871|0.300699|0.500000| |2.160255|2.365500|2.832983|3.066432|2.653601|2.258924|2.679284|5.150683|6.776404|6.176613|5.249681|4.958812|8.421602|7.074012|12.371312|0.224376|5.603475|4.960896|7.695442|8.819369|17.620076|4.201211|3.738393|2.989852|2.712822|2.888745|4.779047|3.082530|3.792050|3.734497|3.964107|8.826177|4.303216|0.053696|0.061474|0.084491|0.057302|0.103725|0.227981|0.158670|0.142589|0.126743|0.108851|0.130133|0.213371|0.213681|0.500000| |2.070161|2.201947|2.601810|2.928068|2.637892|2.224495|2.805835|5.430535|7.222557|6.650048|5.041555|4.556784|7.334769|6.983610|12.317910|0.180111|6.912292|5.786473|9.723408|8.896377|17.649513|4.951308|4.522535|3.411178|2.974477|3.116489|5.233065|3.313236|4.098453|3.942901|5.208467|12.471342|5.478210|0.051578|0.056497|0.074855|0.057357|0.104383|0.191949|0.190096|0.206505|0.141960|0.129526|0.133258|0.217599|0.173680|0.298826|0.500000| |1.323731|1.355607|1.479328|1.587942|1.538095|1.400303|1.636039|3.463055|4.105622|3.710800|2.393356|1.963935|3.509889|2.225141|3.551856|0.068772|2.779449|3.311912|5.660082|3.676448|2.995361|5.647684|8.874162|17.773296|8.970470|5.680321|6.785105|9.775352|14.193356|8.839657|6.992712|8.877377|9.876338|0.034462|0.035789|0.041533|0.037731|0.048567|0.059877|0.061832|0.078853|0.068081|0.093025|0.084918|0.114082|0.092755|0.075291|0.085593|0.500000| |1.504915|1.526441|1.644849|1.761308|1.729818|1.592927|1.827282|3.903782|4.711733|3.960502|2.582217|2.157978|4.071890|2.297352|3.788655|0.078082|3.131163|4.169892|5.944184|3.637060|2.877419|5.879563|4.999378|5.659957|8.909544|17.772191|12.652536|9.665414|8.770849|13.973453|3.585178|5.573492|4.334708|0.039313|0.040211|0.045590|0.043114|0.050690|0.059631|0.061857|0.081643|0.080726|0.124190|0.120573|0.097603|0.103913|0.071829|0.075643|0.124543|0.500000| |1.372241|1.398411|1.535510|1.673628|1.630152|1.468813|1.767746|3.738069|4.425107|4.097334|2.555539|2.070864|3.594098|2.405699|3.745201|0.069761|2.985753|3.348997|5.664720|3.577183|3.152478|4.955052|7.327015|7.155809|4.913247|4.024027|5.495354|5.582073|7.696930|5.887374|9.229882|10.852395|26.099081|0.035566|0.036635|0.042879|0.039672|0.052878|0.064394|0.069289|0.089971|0.072330|0.095566|0.081402|0.108422|0.085583|0.077603|0.096258|0.227904|0.092633|0.500000| |1.394174|1.431876|1.585359|1.726987|1.662574|1.488262|1.794709|3.754679|4.441991|4.230852|2.673545|2.156282|3.673459|2.569349|3.909820|0.071553|2.985070|3.164580|5.396138|3.666124|3.415925|4.244629|5.737494|4.972077|3.677775|3.217575|4.604593|4.267830|5.826132|4.697357|9.483587|13.876127|26.015631|0.035999|0.037532|0.044601|0.039940|0.056001|0.070278|0.074722|0.091592|0.071629|0.086737|0.076735|0.114580|0.085642|0.085322|0.109297|0.150424|0.075948|0.310990|0.500000| 1652.724388 -10305.965402 3984.864061 -208.794024 -4877.170978 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