Version2.4 2021-05-26T07:58:22Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 24-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1cc(cc(c1O)Br)[C@@H]2C(=C(C(=O)N2CCOCCO)[O-])C(=O)c3ccc(cc3)F C40094377 RHF 6-31G(d) (6D,7F) COc1cc(cc(c1O)Br)[C@@H]2C(=C(C(=O)N2CCOCCO)[O-])C(=O)c3ccc(cc3)F C01[X(C22H20Br1F1N1O7)] 150 C1 535 OCCOCCN1C(=O)C(=C([C@H]1c1cc(Br)c(c(c1)OC)O)C(=O)c1ccc(cc1)F)[O-] OCCOCCN1C(=O)C(=C([C@H]1c1cc(Br)c(c(c1)OC)O)C(=O)c1ccc(cc1)F)[O-] COc1cc(cc(Br)c1O)[C@H]2N(CCOCCO)C(=O)C(=C2C(=O)c3ccc(F)cc3)[O-] InChIKey=RUKGBASGGCFWRC-GOSISDBHSA-M InChI=1S/C22H21BrFNO7/c1-31-16-11-13(10-15(23)20(16)28)18-17(19(27)12-2-4-14(24)5-3-12)21(29)22(30)25(18)6-8-32-9-7-26/h2-5,10-11,18,26,28-29H,6-9H2,1H3/p-1/t18-/m1/s1 InChI=1/C22H21BrFNO7/c1-31-16-11-13(10-15(23)20(16)28)18-17(19(27)12-2-4-14(24)5-3-12)21(29)22(30)25(18)6-8-32-9-7-26/h2-5,10-11,18,26,28-29H,6-9H2,1H3/p-1/t18-/m1/s1/fC22H20BrFNO7/h29h/q-1 COc1cc(cc(c1O)Br)[C@@H]2C(=C(C(=O)N2CCOCCO)[O-])C(=O)c3ccc(cc3)F C01[X(C22H20Br1F1N1O7)] 150 C01 535 OCCOCCN1C(=O)C(=C([C@H]1c1cc(Br)c(c(c1)OC)O)C(=O)c1ccc(cc1)F)[O-] OCCOCCN1C(=O)[C]([C]([C](=O)[C]2[CH][CH][C]([CH][CH]2)F)[C@H]1[C]1[CH][C]([C]([C]([CH]1)OC)O)Br)=O CO[C]1[CH][C]([CH][C](Br)[C]1O)[C@@H]2[C](C(=O)[C]3[CH][CH][C](F)[CH][CH]3)C(=O)C(=O)N2CCOCCO InChIKey=SBNFHAQFLZJMJC-GOSISDBHSA-N InChI=1S/C22H20BrFNO7/c1-31-16-11-13(10-15(23)20(16)28)18-17(19(27)12-2-4-14(24)5-3-12)21(29)22(30)25(18)6-8-32-9-7-26/h2-5,10-11,18,26,28H,6-9H2,1H3/t18-/m1/s1 InChI=1/C22H20BrFNO7/c1-31-16-11-13(10-15(23)20(16)28)18-17(19(27)12-2-4-14(24)5-3-12)21(29)22(30)25(18)6-8-32-9-7-26/h2-5,10-11,18,26,28H,6-9H2,1H3/t18-/m1/s1 3958.2978372380 -4092.5528545 1-A 14823.7554 130 405 535 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12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 78.91834 12.00000 1.00783 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 15.99491 12.00000 12.00000 15.99491 15.99491 12.00000 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 1.00783 15796.2374 19169.1034 21001.8678 0.99776 -0.03738 -0.05544 0.03711 0.99929 -0.00576 0.05562 0.00369 0.99845 1 0.00548 0.00452 0.00412 0.11425 0.09415 0.08593 20.11 22.36 28.96 44.03 50.21 64.59 73.66 75.99 85.57 93.22 108.27 135.78 150.15 187.10 199.77 206.14 233.25 245.45 248.77 311.97 323.73 333.45 346.25 352.97 359.99 399.11 429.87 450.40 461.66 486.25 501.01 508.49 528.80 558.22 573.30 587.06 613.29 636.94 658.67 674.13 730.20 779.50 799.55 807.45 828.51 859.87 877.23 894.26 915.17 946.47 981.03 997.46 1032.59 1122.94 1147.27 1188.00 1207.60 1227.38 1254.67 1268.99 1299.44 1307.69 1318.15 1331.86 1334.31 1377.82 1404.11 1442.81 1473.85 1493.02 1504.01 1508.20 1547.55 1579.33 1587.69 1607.04 1653.93 1684.66 1692.92 1700.33 1747.66 1749.61 1759.86 1781.37 1826.96 1831.37 1849.02 1863.84 1865.69 1877.14 1894.95 1920.73 1925.36 1952.95 1957.24 1964.90 1985.10 1991.07 2010.74 2029.48 2064.46 2065.67 2080.01 2122.15 2141.52 2155.96 2201.29 2218.07 2236.44 2240.36 2286.57 2305.96 2310.12 2337.66 2348.69 2357.88 2376.45 2381.61 2394.22 2395.43 2412.07 2413.99 2428.89 2567.54 2583.24 2601.77 2604.08 2610.84 2800.22 2820.16 4537.41 4552.45 4580.82 4602.07 4625.31 4629.92 4662.36 4676.16 4681.17 4730.46 4754.28 4768.87 4846.39 4865.42 4873.20 4894.40 4901.70 4909.35 5882.90 5926.77 0.423772 0.452942 0.453886 0.358328 -4092.129082 -4092.099913 -4092.098969 -4092.194527 3.205031D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE COc1cc(cc(c1O)Br)[C@@H]2C(=C(C(=O)N2CCOCCO)[O-])C(=O)c3ccc(cc3)F C40094377 RHF 6-31G(d) (6D,10F) C1 508.040717 |X|Y|Z| 78.839366 68.915549 62.123123 69.625962 18 6 7 17 1 |36.858105| |13.597685|73.516695| |8.000152|24.826968|36.858105| |6.699966|13.902613|13.816725|36.858105| |4.499649|9.175948|7.909314|13.676741|36.858105| |3.799819|8.214932|6.896814|7.974649|13.775757|36.858105| |4.006704|9.458172|8.007030|6.928672|7.938297|13.743723|36.858105| |5.278874|14.644150|13.672217|7.906430|6.800101|7.894612|13.807796|36.858105| |4.735518|12.880954|8.010442|5.235529|4.589891|5.217569|7.999029|14.121266|73.516695| |2.957048|6.585738|4.606431|4.098385|4.593241|6.688398|10.032974|6.712121|11.098260|2539.412838| |3.666526|6.825871|5.009101|7.542620|12.431661|7.472423|4.987246|4.396224|5.960198|120.282160|36.858105| |3.971684|6.971401|4.873701|7.518328|9.042969|5.637609|4.231209|4.021361|5.591514|104.306511|17.608392|0.500000| |2.954370|5.509894|3.869814|5.057698|7.356399|6.200008|4.309988|3.657194|5.189829|114.605449|12.539642|0.242192|36.858105| |2.511168|4.680703|3.190943|3.942060|5.348296|4.996009|3.673426|3.104295|4.553281|105.042541|7.903509|0.168201|13.463360|36.858105| |2.613445|4.856401|3.300710|4.118970|5.460289|4.906654|3.664326|3.158527|4.622847|102.915563|8.069241|0.173535|8.086281|12.359297|36.858105| |2.320485|4.291189|2.833753|3.383974|4.185335|3.931318|3.131038|2.746133|4.138335|92.191822|5.425679|0.128477|5.408798|7.722964|15.850808|73.516695| |3.188480|5.924203|4.153690|5.598298|7.732206|5.982621|4.303469|3.789907|5.346485|111.324680|13.029733|0.255908|8.181714|8.154188|14.061886|14.930358|53.358707| |3.327592|6.106620|4.129067|5.321429|6.167482|4.949551|3.950874|3.685329|5.315038|103.479022|7.429975|0.187505|5.106074|5.114253|7.803796|12.044289|18.028912|36.858105| |3.250645|5.611171|3.562565|4.493896|4.666224|3.728847|3.145764|3.081466|4.601095|84.842400|5.691883|0.170616|4.214981|4.161316|5.670592|9.417907|10.428808|12.533839|36.858105| |3.905587|6.388687|3.983520|5.243034|4.983804|3.752483|3.202699|3.255891|4.826460|84.040228|5.963933|0.207788|4.252454|3.864430|4.699503|7.363985|8.750166|7.982033|13.587993|73.516695| |3.511208|5.525053|3.264430|4.006584|3.733521|2.974310|2.631807|2.713899|4.169018|71.687787|4.307787|0.146715|3.413708|3.163080|3.662629|6.002566|6.100680|5.188888|8.084936|24.407147|36.858105| |3.874302|5.776800|3.310737|4.017126|3.582867|2.847291|2.561589|2.698330|4.177199|69.586014|3.995560|0.140614|3.257201|2.899999|3.149055|5.060347|5.146721|4.026229|5.206607|14.323323|12.605769|36.858105| |5.062797|6.963223|3.783170|4.432499|3.661539|2.920673|2.712516|2.973262|4.639823|72.719683|3.761184|0.128035|3.019688|2.652316|2.862156|4.593637|4.741313|3.777869|4.542151|11.861062|7.989629|13.562231|73.516695| |2.174092|4.042123|2.686967|3.176496|4.058401|3.998745|3.127887|2.665083|4.026485|94.963282|5.282435|0.123102|7.885628|15.774772|7.969405|11.729733|7.490018|3.985365|3.405532|5.615077|2.701399|2.502801|4.076074|73.516695| |2.838572|5.270110|3.614697|4.473861|5.838395|5.287842|3.999182|3.462325|5.030151|110.200992|7.309208|0.177397|13.354647|7.552923|5.082209|6.944829|6.984819|3.759336|3.304045|6.169592|2.945027|2.959325|4.956832|10.959139|36.858105| |2.440305|4.547582|3.036860|3.548264|4.411682|4.346603|3.487646|3.009294|4.525084|103.428499|5.105004|0.126677|8.067598|6.381194|4.291771|6.212830|5.543629|3.130473|2.784647|5.091603|2.502575|2.512587|4.224205|10.959912|15.697960|73.516695| |3.265142|5.915095|3.983210|4.931882|5.702747|4.842994|3.932002|3.641942|5.306144|104.937981|6.300033|0.177995|7.528877|4.935605|3.948078|5.637899|5.877497|3.424287|3.143813|6.232856|3.041663|3.232989|5.537294|7.419032|12.485935|14.590984|36.858105| |3.243170|6.013095|3.972509|4.496016|4.889121|4.552030|4.006714|3.773704|5.643147|110.185920|4.694021|0.129087|5.232451|3.848921|3.203302|4.745081|4.729533|2.898420|2.653604|5.209987|2.592763|2.778848|4.941569|6.068191|7.566682|11.662525|13.693522|36.858105| |3.410066|6.121296|3.804783|4.104181|4.056670|3.729060|3.498426|3.520821|5.472445|97.660406|3.810062|0.109873|3.936553|3.071497|2.688961|4.087848|4.013165|2.575212|2.428189|4.862303|2.490256|2.757684|5.025331|4.913648|5.008121|8.018328|7.876769|13.765575|36.858105| |3.625695|6.104548|3.653469|4.046074|3.815991|3.329935|3.100122|3.211663|5.012891|85.606234|3.728394|0.114159|3.696188|2.917259|2.622097|4.010198|3.965721|2.593231|2.531154|5.230170|2.746071|3.176202|5.790589|4.638735|4.441982|6.917692|6.890544|8.023046|13.818327|36.858105| |3.639934|5.968441|3.633627|4.310708|4.121673|3.407988|3.042147|3.107635|4.746695|82.589116|4.345932|0.142142|4.247036|3.287978|2.963358|4.477902|4.532393|2.927049|2.926145|6.224112|3.282254|3.900748|6.801124|5.132187|4.974266|7.355516|7.873380|6.877919|7.907599|13.853686|36.858105| |3.450935|5.893151|3.798818|4.799826|5.034716|4.023656|3.376097|3.293964|4.877782|90.126400|5.851271|0.194125|6.052572|4.307861|3.705437|5.393207|5.665855|3.437790|3.351003|7.012806|3.525886|3.955022|6.597092|6.497278|7.466962|9.868836|13.728658|7.982609|6.878783|8.021681|13.718884|36.858105| |3.483788|5.706897|3.233884|3.415104|3.130166|2.792574|2.690993|2.859169|4.633404|76.362262|3.020030|0.092004|2.945856|2.427705|2.236629|3.495754|3.361842|2.268043|2.249269|4.635497|2.504107|2.938562|5.487701|3.922753|3.384624|5.458896|4.641208|5.297162|8.132166|14.217542|8.146026|5.296053|97.533100| |17.559870|16.479376|7.112213|6.702536|4.585449|3.782259|3.858928|4.848186|7.558627|97.194846|3.832407|0.118627|3.132732|2.601528|2.641844|4.121984|4.358131|3.218933|3.174718|6.930085|3.546735|4.107240|9.419428|3.999971|3.091950|4.683605|3.725639|3.726216|4.062961|4.499686|4.480522|4.054717|9.739185|0.500000| |17.624075|16.978880|5.862093|4.887162|3.606174|3.188178|3.425375|4.429585|7.675585|91.053758|3.035256|0.090258|2.533070|2.198429|2.281034|3.661900|3.689039|2.842770|2.812304|5.859673|3.077298|3.400824|7.843732|3.441766|2.462137|3.844416|2.804640|2.834235|3.032285|3.223354|3.170690|2.954770|7.255617|0.299443|0.500000| |17.589415|16.424329|6.996524|6.744380|4.565719|3.729158|3.779107|4.724987|7.351834|95.254916|3.860000|0.118659|3.016534|2.595898|2.778345|4.406150|4.706832|3.763432|3.793942|8.380311|4.215761|4.588685|11.367329|3.965726|2.811819|4.268420|3.158381|3.019661|3.091964|3.324878|3.495324|3.401948|7.093273|0.299354|0.299544|0.500000| |7.438910|12.467910|8.931064|17.757601|8.945791|5.675162|4.984198|5.631514|7.512530|113.311329|7.079054|0.234427|4.734988|3.735105|3.956803|5.846604|7.346343|5.343015|4.980216|11.577788|4.920186|5.137784|10.443836|5.384277|4.207838|5.932200|4.797045|4.220810|4.002247|4.222362|4.750971|5.154003|8.098126|0.217997|0.145602|0.230340|0.500000| |3.139311|6.520116|4.968138|5.660329|8.934619|17.763006|8.930317|5.639784|7.505637|220.274833|6.915855|0.140865|6.799320|5.869336|5.445883|7.701508|8.140969|4.678564|3.510212|6.064217|2.748199|2.602736|4.631408|8.420552|5.659099|8.614360|4.665515|4.325112|3.450206|3.054277|3.140882|3.775431|5.772802|0.087536|0.075146|0.086380|0.124575|0.500000| |5.568542|16.199058|8.066363|5.101498|4.207084|4.445197|6.053748|10.173143|35.683872|162.111366|3.158821|0.084660|2.724864|2.387901|2.438586|3.900031|3.859735|2.867066|2.549111|4.838535|2.383203|2.420187|4.885142|3.759344|2.650950|4.227793|2.855322|3.029500|3.027492|2.840730|2.682678|2.695066|6.026099|0.133227|0.145513|0.129316|0.119340|0.101121|0.500000| |3.885463|7.331489|5.081860|6.534312|7.057381|5.586856|4.603400|4.424466|6.229107|114.794140|6.935491|0.175947|4.642570|4.377714|5.865990|9.075241|12.519158|17.582977|8.935656|13.054612|4.868530|3.958112|7.036534|6.195878|3.582467|5.307528|3.385132|2.948174|2.652002|2.656922|2.940544|3.370718|5.260369|0.101111|0.090577|0.123936|0.175269|0.136897|0.093422|0.500000| |2.868418|5.327599|3.526101|4.239253|4.905195|4.363709|3.598754|3.300407|4.902317|99.777627|5.610870|0.138887|4.400274|4.769320|7.559815|13.921638|12.705714|17.612920|8.972463|10.254750|4.269464|3.363742|5.634595|6.935299|3.325124|5.104576|2.971057|2.569508|2.288705|2.281364|2.531334|2.933610|4.542942|0.076549|0.069775|0.088664|0.115289|0.120050|0.072963|0.301478|0.500000| |3.108816|5.350868|3.290728|3.926127|3.925090|3.285552|2.887985|2.879588|4.406204|79.732906|4.402450|0.128821|3.430389|3.427388|4.503763|7.938461|7.621809|8.883692|17.459286|16.544537|7.241095|4.703548|7.635126|5.175731|2.795303|4.290583|2.691530|2.339215|2.175905|2.265660|2.566406|2.849643|4.619420|0.082371|0.076258|0.101956|0.119292|0.085826|0.068364|0.212906|0.220367|0.500000| |2.803149|4.835533|3.047292|3.771482|4.042748|3.333779|2.803030|2.701166|4.089474|77.904063|5.187577|0.154660|4.185082|4.345323|5.982080|10.468851|9.557971|8.861587|17.519280|16.522675|7.244501|4.817286|7.079463|6.446260|3.280578|4.984273|3.052708|2.548617|2.319769|2.421387|2.823630|3.269231|4.838903|0.077486|0.068466|0.088482|0.114407|0.090094|0.062700|0.174376|0.212499|0.300089|0.500000| |3.407269|5.347425|3.076673|3.614066|3.316400|2.726051|2.474150|2.582710|4.041017|68.386922|3.638392|0.117423|2.935045|2.769084|3.224734|5.440113|5.266097|4.685712|7.044236|16.542649|17.485737|8.901388|13.078522|4.276369|2.561099|3.939258|2.634493|2.307604|2.237955|2.443578|2.830875|2.975385|5.111697|0.092650|0.084890|0.115524|0.119918|0.069929|0.064650|0.126676|0.112002|0.210091|0.170338|0.500000| 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