Version2.0 2020-07-19T15:41:14Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 25-May-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](C(=O)Oc1ccc2c(c1)OC(=C([C@@H]2c3ccc(cc3)C(=O)OC)C#N)N)Oc4ccccc4F C38683503 RHF 6-31G(d) (6D,7F) C[C@@H](C(=O)Oc1ccc2c(c1)OC(=C([C@@H]2c3ccc(cc3)C(=O)OC)C#N)N)Oc4ccccc4F C01[X(C27H21F1N2O6)] 165 C1 582 N#CC1=C(N)Oc2c([C@H]1c1ccc(cc1)C(=O)OC)ccc(c2)OC(=O)[C@@H](Oc1ccccc1F)C N#CC1=C(N)Oc2c([C@H]1c1ccc(cc1)C(=O)OC)ccc(c2)OC(=O)[C@@H](Oc1ccccc1F)C COC(=O)c1ccc(cc1)[C@@H]2c3ccc(OC(=O)[C@H](C)Oc4ccccc4F)cc3OC(=C2C#N)N InChIKey=VKWDBXXTBKTKQJ-IZHWHUGBSA-N InChI=1S/C27H21FN2O6/c1-15(34-22-6-4-3-5-21(22)28)26(31)35-18-11-12-19-23(13-18)36-25(30)20(14-29)24(19)16-7-9-17(10-8-16)27(32)33-2/h3-13,15,24H,30H2,1-2H3/t15-,24+/m0/s1 InChI=1/C27H21FN2O6/c1-15(34-22-6-4-3-5-21(22)28)26(31)35-18-11-12-19-23(13-18)36-25(30)20(14-29)24(19)16-7-9-17(10-8-16)27(32)33-2/h3-13,15,24H,30H2,1-2H3/t15-,24+/m0/s1 C[C@@H](C(=O)Oc1ccc2c(c1)OC(=C([C@@H]2c3ccc(cc3)C(=O)OC)C#N)N)Oc4ccccc4F C01[X(C27H21F1N2O6)] 165 C01 582 N#CC1=C(N)Oc2c([C@H]1c1ccc(cc1)C(=O)OC)ccc(c2)OC(=O)[C@@H](Oc1ccccc1F)C N#CC1=C(N)O[C]2[C]([CH][CH][C]([CH]2)OC(=O)[C@@H](O[C]2[CH][CH][CH][CH][C]2F)C)[C@H]1[C]1[CH][CH][C]([CH][CH]1)C(=O)OC COC(=O)[C]1[CH][CH][C]([CH][CH]1)[C@@H]2[C]3[CH][CH][C]([CH][C]3OC(=C2C#N)N)OC(=O)[C@H](C)O[C]4[CH][CH][CH][CH][C]4F InChIKey=VKWDBXXTBKTKQJ-IZHWHUGBSA-N InChI=1S/C27H21FN2O6/c1-15(34-22-6-4-3-5-21(22)28)26(31)35-18-11-12-19-23(13-18)36-25(30)20(14-29)24(19)16-7-9-17(10-8-16)27(32)33-2/h3-13,15,24H,30H2,1-2H3/t15-,24+/m0/s1 InChI=1/C27H21FN2O6/c1-15(34-22-6-4-3-5-21(22)28)26(31)35-18-11-12-19-23(13-18)36-25(30)20(14-29)24(19)16-7-9-17(10-8-16)27(32)33-2/h3-13,15,24H,30H2,1-2H3/t15-,24+/m0/s1 3477.2620126644 -1692.1953295 1-A 30143.5476 127 455 582 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|2.520657|2.864323|0.078648|3.648277|6.931984|7.168422|5.314208|4.630471|5.226442|7.912278|13.904581|8.198123|73.516695| |2.168373|2.397464|0.066001|2.928362|5.499753|5.704979|4.049277|3.838795|4.575715|6.861143|8.133787|5.351739|25.401600|36.858105| |2.079952|2.237896|0.061421|2.695607|4.980935|5.331751|3.801881|3.895928|5.021546|7.690153|6.907206|4.605590|14.380068|14.161079|36.858105| |2.282905|2.404641|0.065556|2.921296|5.301562|5.964431|4.428111|4.992898|7.500652|12.535985|7.527338|4.985564|11.645699|7.563226|12.561834|36.858105| |2.178056|2.269740|0.062670|2.691339|4.771284|5.566060|4.012092|4.650761|6.836163|8.991486|5.913250|4.311527|9.253158|5.936352|8.966884|17.538988|0.500000| |2.165859|2.228586|0.059731|2.670501|4.919511|5.277450|3.751622|4.328740|6.117168|7.533574|5.286955|3.988763|8.440850|5.304934|7.528286|12.461887|0.250026|36.858105| |1.979084|1.997575|0.053821|2.325204|4.213178|4.585337|3.131873|3.680079|4.942350|5.290318|3.943166|3.195880|6.383118|3.979899|5.343166|7.537732|0.207913|13.737399|36.858105| |1.852603|1.846924|0.049381|2.119322|3.866980|4.085566|2.703819|3.124633|3.904854|3.999537|3.203953|2.720410|5.279742|3.224445|4.020114|5.001588|0.134668|7.905895|13.746679|36.858105| |1.871320|1.867304|0.049349|2.152289|4.001215|4.058548|2.662863|3.004251|3.621749|3.741829|3.127157|2.695804|5.213585|3.132552|3.737900|4.411563|0.111563|6.829007|7.932548|13.752331|36.858105| |2.027219|2.052405|0.053794|2.418459|4.594424|4.516565|3.014872|3.328510|4.017584|4.335643|3.686944|3.125115|6.175910|3.673478|4.302335|4.993503|0.116934|7.906940|6.886267|7.939549|13.677663|36.858105| |2.194895|2.263442|0.059638|2.735851|5.203221|5.215720|3.641426|4.021295|5.168604|6.135624|4.957870|3.909153|8.173910|4.922311|6.049636|7.488117|0.155742|13.678630|7.961254|6.886395|7.930731|13.811789|36.858105| |1.708269|1.687727|0.044534|1.907419|3.542008|3.541804|2.256131|2.506231|2.883719|2.912622|2.533425|2.260294|4.275548|2.536726|2.909761|3.280461|0.085422|4.452294|5.079635|7.719722|12.787454|7.543523|5.035209|36.858105| |1.596193|1.567051|0.041589|1.748063|3.210581|3.258151|2.052966|2.288074|2.609773|2.599583|2.265139|2.040005|3.823648|2.270255|2.599928|2.920966|0.078479|3.793348|4.531164|6.756298|8.035790|5.264529|3.993146|15.993673|73.516695| |1.696111|1.679249|0.043995|1.895573|3.566186|3.456494|2.176884|2.366491|2.652481|2.695707|2.419554|2.192025|4.127620|2.418470|2.689212|2.943297|0.075300|3.830670|4.010789|5.275986|8.112224|6.921598|4.611207|14.387965|15.312967|73.516695| |1.550009|1.525489|0.040030|1.693985|3.172507|3.065019|1.893989|2.040330|2.236555|2.250474|2.054916|1.896061|3.526588|2.054467|2.246337|2.418714|0.063029|2.991834|3.154053|3.969308|5.198758|4.571069|3.434448|8.156510|12.891860|23.907894|36.858105| |1.801141|1.916406|0.052759|2.242766|4.130052|4.357294|2.963940|3.060039|3.782262|4.996072|4.554556|3.428880|9.331449|8.019930|13.334912|7.506038|0.190401|6.139365|5.079663|3.975228|3.632240|3.971423|5.064122|2.890440|4.664253|4.705480|2.233797|36.858105| |1.626576|1.719506|0.047420|1.977876|3.633250|3.801822|2.519175|2.601634|3.125259|3.870898|3.581451|2.848179|7.202645|5.602630|7.418782|5.337509|0.145080|4.878858|4.458998|3.698662|3.374440|3.549712|4.201405|2.776100|4.558364|4.514939|2.176706|16.719396|53.358707| |1.956167|2.175377|0.060241|2.590986|4.889606|4.905264|3.295051|3.068995|3.467411|4.627750|5.449981|4.221872|15.336168|14.058680|7.903379|5.012125|0.120338|3.991642|3.221420|2.732688|2.690193|3.095938|3.862180|2.254853|3.624061|3.877747|1.887904|6.752962|7.342719|53.358707| |7.873561|13.656319|0.258151|8.144191|12.683985|9.687210|4.059448|3.337641|2.740474|2.591651|2.905528|3.656618|4.661797|2.218749|2.052146|2.156663|0.056240|2.024182|1.817240|1.699876|1.738430|1.917628|2.089326|1.588481|2.619760|2.843176|1.464231|1.780450|2.192047|2.799544|73.516695| |6.003160|7.965075|0.203964|5.299664|8.507650|7.334894|3.238761|2.759599|2.329707|2.220267|2.459753|2.988791|4.034071|1.958508|1.817817|1.891425|0.049883|1.778194|1.616969|1.520190|1.548308|1.688531|1.822882|1.428248|2.374002|2.555633|1.328794|1.602005|1.992057|2.510732|25.092192|36.858105| |5.556591|6.578082|0.199856|4.424922|6.827102|6.724943|2.985241|2.602402|2.204162|2.083991|2.276723|2.727712|3.729439|1.831096|1.713656|1.788247|0.047793|1.672916|1.537666|1.442983|1.454838|1.568023|1.690651|1.344790|2.252216|2.388836|1.246409|1.520486|1.898943|2.350922|13.879328|13.770057|36.858105| |4.025812|4.445307|0.132664|3.358625|5.407524|5.287705|2.460551|2.190687|1.902159|1.816305|1.969525|2.298382|3.281706|1.636132|1.535300|1.588197|0.042657|1.493082|1.383340|1.305484|1.315879|1.409428|1.508014|1.225747|2.062685|2.180972|1.146232|1.379435|1.736992|2.126071|9.191728|7.911378|13.680975|36.858105| |3.400181|3.755099|0.106748|3.001154|5.037155|4.663788|2.227260|1.987787|1.752083|1.692518|1.839555|2.121647|3.107807|1.558027|1.457588|1.494739|0.039964|1.415052|1.310388|1.243792|1.261883|1.354768|1.441309|1.181573|1.986225|2.115865|1.116553|1.317246|1.665135|2.042994|8.182673|6.818102|7.913906|13.829133|36.858105| |3.495615|3.967100|0.107343|3.235157|5.612003|4.852104|2.326085|2.054527|1.812569|1.762583|1.931622|2.237181|3.276874|1.633902|1.519689|1.552989|0.041148|1.476737|1.358098|1.291963|1.321262|1.430117|1.520442|1.236875|2.068019|2.229113|1.174624|1.368849|1.726433|2.144855|9.409485|7.882803|6.875893|7.971039|13.697534|36.858105| |4.355185|5.253662|0.134687|4.140302|7.225251|5.877375|2.747991|2.377912|2.064389|2.000406|2.214474|2.621413|3.715584|1.825002|1.689406|1.735652|0.045634|1.647289|1.500978|1.422669|1.459766|1.593801|1.705076|1.357435|2.255967|2.448561|1.281219|1.504241|1.882735|2.372831|14.598516|13.671336|8.000544|6.946771|7.986063|13.906472|36.858105| |3.979227|4.763723|0.116669|4.136324|7.771439|5.743122|2.759574|2.381566|2.089020|2.046177|2.278760|2.681411|3.857102|1.891562|1.742559|1.780550|0.046342|1.703848|1.542240|1.468253|1.522202|1.677727|1.789361|1.417182|2.341040|2.578376|1.347963|1.550111|1.938336|2.465909|12.991033|8.152123|5.312949|4.683001|5.298815|8.179531|14.370559|97.533100| |17.598492|8.827074|0.209329|5.532054|7.911632|8.641898|3.658464|3.352278|2.701905|2.412272|2.534821|3.044727|3.956697|1.943311|1.867692|2.028878|0.054243|1.932097|1.786457|1.683810|1.697745|1.821484|1.952346|1.566195|2.620515|2.768208|1.436818|1.639594|2.032987|2.417513|12.590366|6.409104|6.538917|4.688113|3.817542|3.792111|4.588449|8.946461|0.500000| |17.577765|8.851467|0.173358|6.989887|10.404864|10.049034|4.313986|3.963779|3.129268|2.756045|2.884915|3.492893|4.417442|2.149076|2.071555|2.280954|0.059874|2.208261|2.015813|1.908557|1.953231|2.127409|2.277511|1.792682|2.963509|3.191822|1.641875|1.797231|2.211116|2.634838|12.654268|5.331779|4.633758|3.551906|3.150783|3.346995|4.193331|9.123634|0.301616|0.500000| |17.593898|8.798092|0.212894|6.897321|9.030138|12.545134|4.982026|4.696400|3.516606|2.985616|3.079137|3.770809|4.600693|2.235039|2.171941|2.428863|0.065044|2.292078|2.107521|1.958568|1.954590|2.099300|2.284477|1.773239|2.956298|3.095312|1.584595|1.873758|2.296658|2.711912|10.109072|4.625055|4.550900|3.478108|2.940964|2.960035|3.535779|7.360300|0.300955|0.299548|0.500000| |4.497137|4.282551|0.113716|5.270544|8.083946|13.200649|8.937649|17.746641|8.893261|5.609300|4.987455|5.654357|6.529217|3.164762|3.246093|4.069651|0.109264|3.731441|3.347705|2.934416|2.818519|3.036682|3.498954|2.408604|3.961307|4.042324|1.986331|2.660943|3.150789|3.564020|5.943203|2.785765|2.665659|2.237657|2.011675|2.061045|2.376661|5.292032|0.102181|0.121076|0.153115|0.500000| |2.876980|2.865411|0.077334|3.461356|5.921242|7.559652|5.678311|8.972369|17.722245|8.938868|5.702399|4.961473|7.479415|3.945652|4.553544|6.986387|0.195070|6.443906|5.753911|4.475440|3.961751|4.168259|5.136411|3.128013|5.094185|4.974194|2.352388|3.638482|4.184166|4.196305|4.349725|2.115047|2.021104|1.763855|1.628250|1.675598|1.888292|4.288217|0.069560|0.079817|0.089569|0.214877|0.500000| |3.558189|4.480693|0.123074|6.508793|12.316397|12.664596|8.889049|5.630706|4.966428|5.625424|8.936698|17.782160|13.454374|4.952268|4.053617|4.085920|0.099881|3.375813|2.764370|2.405031|2.410140|2.785800|3.387504|2.059807|3.317290|3.596392|1.770297|3.137945|3.613875|5.735162|7.023779|3.228089|2.899915|2.440560|2.268515|2.415205|2.851271|6.604750|0.084234|0.094661|0.099301|0.124083|0.107759|0.500000| |1.917270|1.932396|0.052650|2.223071|3.965718|4.438440|3.006592|3.552996|4.744100|4.965881|3.716927|3.043937|6.022640|3.768983|5.056413|7.009025|0.231918|8.914416|17.710227|8.939727|5.650220|4.958398|5.650859|4.142948|6.981794|5.942716|2.750165|4.966143|6.069377|4.205107|3.109290|1.567487|1.504991|1.357847|1.281055|1.318548|1.450031|3.324948|0.048346|0.053667|0.057120|0.090814|0.157270|0.073344|0.500000| |1.726466|1.707999|0.045871|1.928942|3.489371|3.712252|2.409983|2.776230|3.370035|3.371332|2.763411|2.399295|4.582342|2.784621|3.395130|4.080695|0.115099|5.629852|8.893985|17.751642|8.958597|5.654732|4.961677|7.214874|13.517360|8.595235|3.883660|3.447191|4.514274|3.288389|2.800260|1.420659|1.357612|1.235095|1.176767|1.216859|1.331672|3.078478|0.043953|0.049274|0.050788|0.073951|0.108016|0.059534|0.215045|0.500000| |1.999968|2.026168|0.052680|2.377862|4.589375|4.336899|2.834534|3.043537|3.504316|3.745229|3.362170|2.943209|5.731250|3.339564|3.708650|4.077235|0.096584|5.636359|4.962381|5.650787|8.904758|17.762098|8.946574|6.946158|8.617432|13.955182|5.075743|3.444696|4.262886|3.950344|3.413299|1.690954|1.558456|1.404057|1.358846|1.443992|1.610598|3.851365|0.050044|0.058885|0.056829|0.077877|0.098519|0.074405|0.107675|0.124402|0.500000| |2.315684|2.435307|0.063756|3.008586|5.880156|5.642761|3.981834|4.167820|5.130615|6.442821|5.759964|4.478042|9.766310|5.639252|6.274518|6.946488|0.140356|8.895198|5.653575|4.959118|5.647881|8.965595|17.719172|4.098928|5.931143|7.107339|3.097522|4.934909|5.476521|5.936139|4.025040|1.956582|1.793978|1.592827|1.527178|1.623646|1.834683|4.372138|0.056853|0.066892|0.066163|0.098338|0.131353|0.108670|0.124103|0.107675|0.216492|0.500000| |1.560616|1.519740|0.039853|1.675612|3.114567|3.037904|1.864524|2.026223|2.203729|2.174351|1.975814|1.840949|3.350492|1.933909|2.112302|2.307171|0.060778|2.824320|3.020967|3.793220|4.736252|4.080177|3.162629|7.213288|12.856418|16.436640|17.635119|2.083656|2.753884|2.409619|2.584903|1.321603|1.243886|1.144193|1.112169|1.166670|1.271041|2.997156|0.040278|0.046015|0.044473|0.055491|0.065033|0.047616|0.074222|0.105913|0.121516|0.079209|0.500000| |1.542980|1.522801|0.039802|1.688626|3.188002|3.020598|1.853313|1.969514|2.130363|2.153468|2.000632|1.862666|3.456059|1.998320|2.148129|2.280622|0.058954|2.765248|2.823326|3.401548|4.383052|4.189191|3.229106|5.949299|9.221345|16.929758|17.659719|2.123218|2.809526|2.520950|2.620991|1.338707|1.249554|1.150871|1.126500|1.190581|1.298828|3.093541|0.039784|0.045612|0.043479|0.053184|0.061331|0.048717|0.068738|0.090695|0.135853|0.083481|0.298552|0.500000| |1.440306|1.423395|0.037586|1.573989|2.935837|2.857519|1.764422|1.894156|2.084174|2.116042|1.935674|1.777583|3.356770|1.978805|2.172415|2.307710|0.060746|2.825317|3.025784|3.802327|4.739510|4.074752|3.160348|7.217806|12.856145|16.438826|17.636354|2.204607|2.971976|2.498863|2.431066|1.247917|1.175605|1.085505|1.058031|1.109803|1.204923|2.843580|0.037238|0.042088|0.040932|0.051115|0.060918|0.046272|0.074394|0.106341|0.121109|0.079103|0.300306|0.298561|0.500000| |1.995202|2.250895|0.062228|2.686195|5.144825|4.977895|3.279966|2.961171|3.227874|4.166860|5.162272|4.269169|14.595402|9.499225|5.870886|4.219421|0.101825|3.496484|2.853582|2.478015|2.482942|2.875819|3.509906|2.114547|3.396764|3.690946|1.811638|5.040277|5.792079|26.050971|3.833408|1.933833|1.796505|1.625214|1.570226|1.659226|1.839895|4.330938|0.050362|0.054860|0.055836|0.070503|0.079058|0.124639|0.075577|0.061202|0.076609|0.112520|0.047241|0.049832|0.048752|0.500000| |1.786527|1.960775|0.054198|2.297611|4.323582|4.322740|2.857259|2.727146|3.098791|4.005259|4.398967|3.504529|10.876966|9.416965|7.209064|4.593822|0.113050|3.852562|3.193762|2.743170|2.698141|3.065124|3.731301|2.276724|3.671550|3.909583|1.908821|7.551243|8.806715|26.043707|3.315006|1.686427|1.585344|1.444825|1.393921|1.460879|1.604345|3.752957|0.045366|0.049316|0.050551|0.065801|0.078724|0.096306|0.085236|0.067766|0.079857|0.113773|0.049414|0.051929|0.052048|0.313094|0.500000| |6.332649|7.214626|0.248031|4.670705|6.851451|7.447701|3.222302|2.824278|2.356137|2.195974|2.381128|2.869867|3.843923|1.884725|1.774354|1.869718|0.050304|1.737996|1.601723|1.495060|1.496041|1.605397|1.738600|1.377129|2.311407|2.429678|1.264108|1.568475|1.953894|2.398748|12.367305|8.900499|17.762337|8.946460|5.656309|4.957352|5.661468|9.589118|0.212730|0.135820|0.149533|0.081475|0.060020|0.083423|0.043772|0.039114|0.043997|0.050963|0.035122|0.035030|0.033130|0.050545|0.044852|0.500000| 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