Version2.4 2021-05-31T08:33:15Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 18-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(c(c1)[C@@H]2C(=C(C(=O)N2CCCCCC(=O)[O-])[O-])C(=O)c3ccc(cc3)[N+](=O)[O-])F C19789978 RHF 6-31G(d) (6D,7F) c1ccc(c(c1)[C@@H]2C(=C(C(=O)N2CCCCCC(=O)[O-])[O-])C(=O)c3ccc(cc3)[N+](=O)[O-])F C01[X(C23H19F1N2O7)] 150 C1 533 [O-]C(=O)CCCCCN1C(=O)C(=C([C@H]1c1ccccc1F)C(=O)c1ccc(cc1)[N+](=O)[O-])[O-] [O-]C(=O)CCCCCN1C(=O)C(=C([C@H]1c1ccccc1F)C(=O)c1ccc(cc1)[N+](=O)[O-])[O-] [O-]C(=O)CCCCCN1[C@H](c2ccccc2F)C(=C([O-])C1=O)C(=O)c3ccc(cc3)[N+]([O-])=O InChIKey=DJNDRHMAILMRHW-HXUWFJFHSA-L InChI=1S/C23H21FN2O7/c24-17-7-4-3-6-16(17)20-19(21(29)14-9-11-15(12-10-14)26(32)33)22(30)23(31)25(20)13-5-1-2-8-18(27)28/h3-4,6-7,9-12,20,30H,1-2,5,8,13H2,(H,27,28)/p-2/t20-/m1/s1 InChI=1/C23H21FN2O7/c24-17-7-4-3-6-16(17)20-19(21(29)14-9-11-15(12-10-14)26(32)33)22(30)23(31)25(20)13-5-1-2-8-18(27)28/h3-4,6-7,9-12,20,30H,1-2,5,8,13H2,(H,27,28)/p-2/t20-/m1/s1/fC23H19FN2O7/h30h/q-2 c1ccc(c(c1)[C@@H]2C(=C(C(=O)N2CCCCCC(=O)[O-])[O-])C(=O)c3ccc(cc3)[N+](=O)[O-])F C01[X(C23H19F1N2O7)] 150 C01 533 [O-]C(=O)CCCCCN1C(=O)C(=C([C@H]1c1ccccc1F)C(=O)c1ccc(cc1)[N+](=O)[O-])[O-] [O][C]([O])CCCCCN1C(=O)[C]([C]([C](=O)[C]2[CH][CH][C]([CH][CH]2)[N]([O])[O])[C@H]1[C]1[CH][CH][CH][CH][C]1F)=O [O][C]([O])CCCCCN1[C@H]([C]2[CH][CH][CH][CH][C]2F)[C](C(=O)[C]3[CH][CH][C]([CH][CH]3)N([O])[O])C(=O)C1=O InChIKey=XGCPHVYSZMPDSB-HXUWFJFHSA-N InChI=1S/C23H19FN2O7/c24-17-7-4-3-6-16(17)20-19(21(29)14-9-11-15(12-10-14)26(32)33)22(30)23(31)25(20)13-5-1-2-8-18(27)28/h3-4,6-7,9-12,20H,1-2,5,8,13H2/t20-/m1/s1 InChI=1/C23H19FN2O7/c24-17-7-4-3-6-16(17)20-19(21(29)14-9-11-15(12-10-14)26(32)33)22(30)23(31)25(20)13-5-1-2-8-18(27)28/h3-4,6-7,9-12,20H,1-2,5,8,13H2/t20-/m1/s1 3264.7801583456 -1614.3209915 1-A 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12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 15.99491 15.99491 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 11971.5058 26844.1118 32234.1174 1.00000 -0.00038 -0.00153 0.00039 0.99995 0.01019 0.00153 -0.01019 0.99995 1 0.00724 0.00323 0.00269 0.15075 0.06723 0.05599 15.61 22.39 23.86 33.44 42.99 57.52 70.84 74.76 75.85 83.89 103.11 108.81 130.27 144.25 184.53 203.85 208.15 212.78 241.83 264.69 274.15 310.23 362.82 387.51 403.10 437.93 462.85 489.38 516.25 538.61 559.97 582.42 625.74 661.23 710.25 724.15 751.24 789.12 809.71 819.89 824.39 856.00 868.25 883.20 910.47 944.03 974.88 987.92 1053.89 1082.89 1108.45 1123.87 1133.56 1176.38 1194.09 1208.29 1225.36 1249.05 1255.83 1266.50 1271.42 1319.74 1323.15 1345.08 1367.64 1387.63 1397.44 1405.94 1420.68 1493.47 1521.01 1540.57 1581.46 1583.17 1587.28 1589.46 1604.26 1608.18 1626.06 1636.36 1669.45 1700.94 1730.06 1734.58 1741.01 1744.79 1775.09 1792.48 1849.49 1864.15 1878.19 1897.61 1908.47 1919.60 1935.75 1952.71 1966.70 1995.46 2015.37 2024.59 2038.64 2061.10 2082.23 2084.60 2124.86 2140.78 2183.50 2211.64 2219.14 2229.93 2242.56 2246.56 2315.75 2321.84 2334.54 2340.26 2343.26 2355.70 2361.65 2379.76 2394.59 2396.00 2521.91 2564.08 2575.50 2585.33 2608.12 2652.68 2717.65 2804.77 2826.14 4539.19 4555.50 4571.51 4580.28 4597.36 4616.75 4619.62 4650.49 4674.63 4694.66 4754.06 4817.21 4845.27 4877.27 4882.90 4890.30 4898.44 4937.83 4940.69 0.419227 0.447468 0.448412 0.352614 -1613.901765 -1613.873524 -1613.872579 -1613.968378 3.213114D-04 MUNgauss RevisionA2.1 retrievium 31-May-2021 DUDE c1ccc(c(c1)[C@@H]2C(=C(C(=O)N2CCCCCC(=O)[O-])[O-])C(=O)c3ccc(cc3)[N+](=O)[O-])F C19789978 RHF 6-31G(d) (6D,10F) C1 454.117629 |X|Y|Z| 112.574594 68.218233 43.944727 69.622435 18 6 7 17 1 |36.858105| |13.717661|36.858105| |7.957314|13.800941|36.858105| |6.965877|8.007998|13.776713|36.858105| |7.855893|6.780933|7.829642|13.799410|36.858105| |13.785423|7.941809|6.898205|8.083568|13.672682|36.858105| |4.970216|4.386683|4.955991|7.459869|12.423466|7.463966|36.858105| |4.191033|3.988075|4.787623|7.334063|8.979712|5.599472|17.615794|0.500000| |4.322741|3.685158|3.889548|5.105871|7.407665|6.185706|12.500199|0.241686|36.858105| |3.731004|3.139322|3.201131|3.956446|5.400216|5.081143|7.911018|0.167688|13.407870|36.858105| |3.742216|3.187073|3.283511|4.087950|5.516132|5.057627|8.083688|0.172662|8.059038|12.372614|36.858105| |3.213758|2.775403|2.817014|3.352561|4.222831|4.064185|5.424645|0.127484|5.404090|7.766474|15.859300|73.516695| |4.344469|3.785482|4.081705|5.472335|7.753360|6.116391|13.058538|0.255538|8.157162|8.164380|14.094142|14.881596|53.358707| |3.977859|3.656551|4.011323|5.137060|6.159769|5.047277|7.441101|0.188180|5.087530|5.096710|7.746465|11.871754|17.885273|36.858105| |3.185716|3.096399|3.531122|4.448588|4.742358|3.809162|5.779199|0.175405|4.216615|4.110621|5.501451|8.938302|10.312499|12.438627|36.858105| |2.817866|2.810132|3.160088|3.696377|3.720879|3.178374|4.063421|0.119661|3.181833|3.144206|4.004492|6.979996|6.729391|7.510359|12.427984|36.858105| |2.358019|2.393480|2.704640|3.092130|3.025247|2.603960|3.303287|0.100466|2.710728|2.658744|3.197765|5.598227|5.094507|4.850663|7.388095|12.424806|36.858105| |2.112473|2.162532|2.398132|2.629123|2.545314|2.267029|2.674505|0.079201|2.258289|2.231424|2.630175|4.691859|4.060091|3.743826|4.839477|7.462773|12.471589|36.858105| |1.829777|1.882382|2.081092|2.254569|2.170430|1.946402|2.282172|0.068039|1.979643|1.950608|2.230851|3.973008|3.365900|2.934816|3.666495|4.792235|7.276538|12.240196|36.858105| |1.781615|1.830840|2.038267|2.232737|2.151048|1.909534|2.298894|0.069616|2.009450|1.969870|2.225101|3.930434|3.344525|2.845692|3.623406|4.410767|6.810568|8.002028|15.441354|73.516695| |1.698908|1.751426|1.912846|2.033686|1.955946|1.783544|2.024725|0.059557|1.777015|1.757193|1.992779|3.570727|2.972170|2.560852|3.049899|3.885490|5.140847|8.104057|15.408279|15.179390|73.516695| |3.188432|2.704265|2.705438|3.196904|4.098681|4.070045|5.288513|0.122749|7.888780|15.790528|7.964836|11.795136|7.495003|3.971362|3.354262|2.692744|2.335749|2.001389|1.775918|3.192643|2.869713|73.516695| |3.998412|3.499903|3.663649|4.554409|5.864875|5.231145|7.270582|0.175620|13.457416|7.600099|5.093170|6.969901|6.980623|3.751788|3.310954|2.635878|2.329440|1.982475|1.775640|3.223649|2.858287|11.066854|36.858105| |3.455371|3.019438|3.060335|3.585780|4.392299|4.257120|5.073464|0.125955|8.070042|6.434358|4.308606|6.257709|5.539502|3.122812|2.787980|2.289118|2.051931|1.776009|1.608353|2.919675|2.610429|11.161027|15.641974|73.516695| |3.977347|3.737460|4.109442|5.094344|5.772450|4.848544|6.211622|0.171907|7.503304|4.913645|3.918268|5.602065|5.820093|3.394097|3.129799|2.545198|2.294796|1.962196|1.774218|3.236693|2.857350|7.417464|12.459686|14.686461|36.858105| |4.011340|3.831900|4.039341|4.540356|4.844474|4.500124|4.594870|0.123877|5.228939|3.875393|3.201088|4.753720|4.679821|2.861601|2.628320|2.221495|2.017583|1.765281|1.608252|2.915298|2.620741|6.163787|7.600398|11.901503|13.653120|36.858105| |3.523085|3.598062|3.891901|4.144089|4.031541|3.712807|3.735017|0.105364|3.929153|3.078501|2.675889|4.074408|3.960039|2.534163|2.394325|2.072392|1.917254|1.695393|1.561919|2.838857|2.555551|4.961136|5.027821|8.149650|7.893247|13.839409|36.858105| |3.150507|3.323319|3.803995|4.145804|3.833049|3.345719|3.663065|0.109503|3.675200|2.896268|2.587809|3.956658|3.899075|2.546718|2.489254|2.157375|2.030657|1.785387|1.657483|3.040920|2.696873|4.624597|4.441422|6.977597|6.892893|8.009319|13.722008|36.858105| |3.115956|3.244109|3.839895|4.518346|4.209824|3.457413|4.302254|0.137294|4.220551|3.240416|2.907817|4.384870|4.458219|2.883788|2.887794|2.440145|2.306749|1.984630|1.837268|3.405228|2.951427|5.062783|4.969746|7.387541|7.893675|6.865953|7.875593|13.783781|36.858105| |3.455178|3.428053|3.999540|5.072497|5.192314|4.087152|5.823146|0.188806|6.000856|4.222174|3.629124|5.276019|5.585296|3.403625|3.331143|2.696289|2.487867|2.099679|1.913519|3.537196|3.052845|6.370021|7.426056|9.855659|13.712619|7.945866|6.860160|8.001426|13.759551|36.858105| |2.697172|2.916940|3.308829|3.419700|3.085668|2.764084|2.923435|0.087237|2.881017|2.377221|2.179645|3.408866|3.261906|2.199997|2.184333|1.947175|1.865711|1.668341|1.570262|2.883819|2.574750|3.860503|3.319039|5.406969|4.519763|5.144011|7.783279|13.127783|7.791649|5.136680|53.358707| |2.605646|2.822961|3.093645|3.076531|2.803538|2.601815|2.607839|0.075852|2.596104|2.182258|2.002187|3.160613|2.963030|2.008320|1.970234|1.778064|1.698468|1.537552|1.448972|2.643419|2.395490|3.587673|2.985320|4.991948|3.891818|4.679715|7.065571|8.366674|5.416893|4.090990|21.631465|73.516695| |2.433760|2.642686|3.041395|3.173950|2.837244|2.507696|2.745378|0.083701|2.659958|2.227716|2.076930|3.273884|3.117786|2.137655|2.172718|1.953462|1.904863|1.705252|1.622082|3.003256|2.654577|3.619474|2.973602|4.829242|3.889057|4.093501|5.411957|8.365289|7.056577|4.666784|21.669121|16.050304|73.516695| |4.679871|5.321753|8.213427|14.255115|8.115487|5.308880|6.655514|0.223740|4.620148|3.624053|3.774207|5.585942|6.845508|4.935636|4.845983|3.992958|3.468993|2.875457|2.484804|4.446327|3.921546|5.265377|4.184242|5.894188|4.872395|4.175900|3.997108|4.360781|5.133740|5.546978|4.966813|5.617679|6.277656|97.533100| |17.707479|8.893426|5.651806|4.999302|5.613921|8.932720|4.066600|0.096323|3.764821|3.410711|3.391046|5.339310|5.080670|3.444929|2.789329|2.517126|2.129128|1.937094|1.690412|2.917852|2.814981|5.372321|3.551462|5.703387|3.448330|3.563691|3.152002|2.786290|2.716580|2.979855|3.308115|4.248441|3.901853|8.328575|0.500000| |8.879611|17.704683|8.939253|5.674498|4.903059|5.641771|3.515621|0.090742|3.066003|2.684695|2.720332|4.316184|4.268359|3.087559|2.684571|2.507705|2.176496|2.007413|1.766299|3.042935|2.953614|4.215264|2.971287|4.695574|3.178453|3.345802|3.249567|3.007307|2.872108|2.949691|3.722327|4.817118|4.419275|9.637951|0.213755|0.500000| |5.631281|8.846736|17.732274|8.972584|5.624167|4.967137|4.073304|0.114653|3.291117|2.761704|2.837112|4.416234|4.706709|3.498603|3.245949|3.002661|2.648825|2.384601|2.095406|3.650733|3.440067|4.226911|3.162549|4.792811|3.617265|3.606044|3.664288|3.727358|3.723214|3.675633|4.622535|5.660186|5.655187|16.978418|0.123629|0.212747|0.500000| |8.930606|5.647638|4.966343|5.721791|8.972505|17.732421|6.999075|0.141333|6.768798|6.071542|5.809806|8.240080|8.574736|4.887348|3.626179|3.012775|2.474555|2.159824|1.861518|3.251281|3.039106|8.678598|5.512677|8.273221|4.606262|4.234413|3.408924|3.040389|3.149012|3.782008|3.433044|4.244643|4.081261|9.608203|0.215493|0.124033|0.107787|0.500000| |4.670292|4.376440|4.847331|6.143152|7.005840|5.767605|6.878357|0.172705|4.627973|4.397318|5.926745|9.171131|12.514758|17.533720|8.845471|6.901347|4.535534|3.668933|2.866751|4.864414|4.511385|6.229594|3.570500|5.288737|3.349662|2.901026|2.599652|2.601454|2.893550|3.336416|3.077365|3.691013|3.886307|12.516150|0.109261|0.100789|0.115063|0.144933|0.500000| |3.595559|3.248323|3.411175|4.097027|4.861128|4.407275|5.611274|0.139637|4.389189|4.773311|7.600226|13.973088|12.731466|17.627123|8.857911|6.894285|4.533017|3.664897|2.864972|4.866874|4.505332|6.938948|3.322320|5.097355|2.951604|2.545394|2.260421|2.248335|2.500873|2.909789|2.677149|3.229087|3.397123|8.724113|0.089927|0.078119|0.083746|0.124654|0.302866|0.500000| |2.826896|2.709642|3.026349|3.744147|4.089714|3.383020|5.254337|0.159273|4.172087|4.256345|5.720591|9.678862|9.444811|8.878485|17.523751|8.813820|6.745659|4.489623|3.563022|6.446397|5.248393|6.284850|3.278701|4.982264|3.028789|2.521902|2.285821|2.376215|2.772579|3.228511|2.838725|3.342826|3.700311|9.124850|0.070027|0.066024|0.077708|0.092391|0.173910|0.212935|0.500000| |3.259735|3.260627|3.890240|5.100384|5.124438|3.882449|6.233614|0.214695|4.368389|3.976670|4.884748|7.556978|9.321243|8.822224|17.515302|8.846594|6.786666|4.507358|3.575181|6.461191|5.266989|5.735903|3.512782|5.155771|3.461468|2.864086|2.637176|2.805529|3.341662|3.845101|3.330823|3.863464|4.362811|13.784522|0.077897|0.077942|0.100587|0.099523|0.211286|0.173586|0.302961|0.500000| |3.042721|3.107125|3.530185|4.031113|3.895690|3.346768|3.973165|0.115539|3.065086|2.962845|3.682010|6.301688|6.302834|6.943212|8.861502|17.465250|8.845385|6.875420|4.491872|7.140029|6.742252|4.509635|2.574121|3.967434|2.528808|2.242002|2.109214|2.191115|2.446496|2.663872|2.707619|3.244560|3.537520|9.692333|0.074911|0.077171|0.094027|0.085954|0.210097|0.172490|0.173393|0.211696|0.500000| |2.677959|2.617048|2.845554|3.251883|3.373943|3.005616|3.674567|0.103815|2.990298|3.067137|3.991744|7.358786|6.324012|6.945461|8.865230|17.472960|8.842438|6.867883|4.490513|7.151593|6.730800|4.753303|2.474762|3.882255|2.342761|2.064576|1.915185|1.967039|2.194508|2.430032|2.422726|2.917192|3.156438|7.582675|0.067732|0.065499|0.074547|0.081068|0.172761|0.209694|0.211457|0.173742|0.304050|0.500000| 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