Version2.1 2021-01-06T15:58:27Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 01-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)(C)c1ccc(cc1)[C@@H]2[C@H]([C@@](NC(=O)N2)(C(F)(F)F)O)C(=O)c3ccc(cc3)OC C01464497 RHF 6-31G(d) (6D,7F) CC(C)(C)c1ccc(cc1)[C@@H]2[C@H]([C@@](NC(=O)N2)(C(F)(F)F)O)C(=O)c3ccc(cc3)OC C01[X(C23H25F3N2O4)] 165 C1 530 COc1ccc(cc1)C(=O)[C@@H]1[C@H](NC(=O)N[C@@]1(O)C(F)(F)F)c1ccc(cc1)C(C)(C)C COc1ccc(cc1)C(=O)[C@@H]1[C@H](NC(=O)N[C@@]1(O)C(F)(F)F)c1ccc(cc1)C(C)(C)C COc1ccc(cc1)C(=O)[C@@H]2[C@H](NC(=O)N[C@@]2(O)C(F)(F)F)c3ccc(cc3)C(C)(C)C InChIKey=GEIKDPATVKEHLU-SVMVAKDDSA-N InChI=1S/C23H25F3N2O4/c1-21(2,3)15-9-5-13(6-10-15)18-17(19(29)14-7-11-16(32-4)12-8-14)22(31,23(24,25)26)28-20(30)27-18/h5-12,17-18,31H,1-4H3,(H2,27,28,30)/t17-,18+,22-/m0/s1 InChI=1/C23H25F3N2O4/c1-21(2,3)15-9-5-13(6-10-15)18-17(19(29)14-7-11-16(32-4)12-8-14)22(31,23(24,25)26)28-20(30)27-18/h5-12,17-18,31H,1-4H3,(H2,27,28,30)/t17-,18+,22-/m0/s1/f/h27-28H CC(C)(C)c1ccc(cc1)[C@@H]2[C@H]([C@@](NC(=O)N2)(C(F)(F)F)O)C(=O)c3ccc(cc3)OC C01[X(C23H25F3N2O4)] 165 C01 530 COc1ccc(cc1)C(=O)[C@@H]1[C@H](NC(=O)N[C@@]1(O)C(F)(F)F)c1ccc(cc1)C(C)(C)C CO[C]1[CH][CH][C]([CH][CH]1)C(=O)[C@@H]1[C@H](NC(=O)N[C@@]1(O)C(F)(F)F)[C]1[CH][CH][C]([CH][CH]1)C(C)(C)C CO[C]1[CH][CH][C]([CH][CH]1)C(=O)[C@@H]2[C@H](NC(=O)N[C@@]2(O)C(F)(F)F)[C]3[CH][CH][C]([CH][CH]3)C(C)(C)C InChIKey=GEIKDPATVKEHLU-SVMVAKDDSA-N InChI=1S/C23H25F3N2O4/c1-21(2,3)15-9-5-13(6-10-15)18-17(19(29)14-7-11-16(32-4)12-8-14)22(31,23(24,25)26)28-20(30)27-18/h5-12,17-18,31H,1-4H3,(H2,27,28,30)/t17-,18+,22-/m0/s1 InChI=1/C23H25F3N2O4/c1-21(2,3)15-9-5-13(6-10-15)18-17(19(29)14-7-11-16(32-4)12-8-14)22(31,23(24,25)26)28-20(30)27-18/h5-12,17-18,31H,1-4H3,(H2,27,28,30)/t17-,18+,22-/m0/s1/f/h27-28H 3454.1773770004 -1592.2377526 1-A 15143.6448 118 412 530 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MUNgauss RevisionA2.0 retrievium 06-Jan-2021 DUDE CC(C)(C)c1ccc(cc1)[C@@H]2[C@H]([C@@](NC(=O)N2)(C(F)(F)F)O)C(=O)c3ccc(cc3)OC C01464497 RHF 6-31G(d) (6D,10F) C1 450.176642 |X|Y|Z| 75.804254 90.495664 34.754685
62.007597 19 6 7 17 2
|36.858105| |12.361186|36.858105| |7.570233|12.361374|36.858105| |7.654211|12.399938|7.654303|36.858105| |7.574930|12.386058|7.573153|7.458829|36.858105| |6.219633|7.495574|6.214905|4.941210|13.658512|36.858105| |4.377329|4.976913|4.376523|3.826101|7.851036|13.782778|36.858105| |3.748302|4.362407|3.748190|3.682777|6.733289|7.904729|13.715023|36.858105| |4.001539|4.944907|4.004091|4.452802|7.859240|6.935308|8.011774|13.743288|36.858105| |5.266927|7.394628|5.271479|6.584122|13.696617|8.027464|6.922275|7.891876|13.738235|36.858105| |2.909124|3.235672|2.907350|2.862501|4.379272|5.008885|7.540722|12.525642|7.502722|4.990772|36.858105| |2.766181|3.021148|2.799732|2.626281|3.966643|4.801827|7.353196|8.943709|5.611495|4.198642|17.625512|0.500000| |2.700395|2.874785|2.528121|2.611106|3.710514|4.068893|5.444237|7.486925|5.856540|4.227479|12.339512|0.248247|36.858105| |2.750461|2.949434|2.538338|2.754613|3.792011|3.916092|4.912688|6.963132|6.443354|4.563799|8.917956|0.175886|17.665753|0.500000| |2.218091|2.348027|2.128867|2.176061|2.886664|3.122531|3.945488|4.918123|4.161846|3.223552|7.611921|0.191776|12.335711|0.249757|36.858105| |2.093487|2.266641|2.076966|2.143685|2.764737|2.900362|3.567314|4.559696|4.118682|3.170941|6.747000|0.161955|7.909937|0.204724|13.310372|53.358707| |2.190776|2.439383|2.262431|2.305523|3.015948|3.143364|3.891210|5.148104|4.693155|3.518909|7.596440|0.176066|6.667979|0.176097|7.699997|18.814906|36.858105| |1.995311|2.232089|2.106172|2.144756|2.684681|2.748177|3.263154|4.092488|3.924599|3.106286|5.289811|0.131263|4.702123|0.128858|5.369102|11.540560|15.873424|73.516695| |2.561171|2.914076|2.682356|2.685313|3.782257|4.022384|5.291611|7.835527|6.533420|4.487078|13.097848|0.252945|7.820828|0.197689|6.855925|11.234097|14.081182|15.053301|53.358707| |2.022137|2.095159|1.890334|1.975955|2.495087|2.638250|3.158163|3.739399|3.382779|2.762825|4.892341|0.125980|7.428135|0.192657|12.413485|10.923463|5.158917|7.343408|6.189765|36.858105| |2.032779|2.059045|1.854430|1.922518|2.426449|2.602804|3.085391|3.481927|3.105933|2.613452|4.320855|0.116289|6.373524|0.159535|8.062400|7.305942|3.980195|5.847932|5.134346|14.512993|97.533100| |1.781224|1.848739|1.696714|1.757015|2.159836|2.273992|2.671747|3.085852|2.830801|2.368036|3.939646|0.105313|5.131984|0.134483|8.147978|9.626599|4.698058|7.173095|5.329501|14.322777|20.108693|97.533100| |2.047778|2.125682|1.891211|2.045330|2.515238|2.576740|3.001381|3.610985|3.468649|2.851978|4.419977|0.108278|6.511321|0.204552|8.023106|9.333981|4.779334|7.020127|5.782132|14.443997|20.119626|20.070010|97.533100| |2.108286|2.211157|2.049603|2.017086|2.683225|2.999281|3.814773|4.391970|3.570029|2.873987|6.570220|0.203426|7.992346|0.161201|13.725072|11.001843|6.089464|8.266651|7.795192|8.063446|15.789859|15.532174|12.119507|73.516695| |2.877931|2.920606|2.546293|2.585405|3.704249|4.245852|5.574552|6.322820|4.905003|3.923658|7.598249|0.198545|12.370071|0.243351|7.352311|6.807000|4.384295|6.107448|6.855745|6.052871|14.863678|9.804354|11.875327|11.624870|36.858105| |2.816606|2.828933|2.535787|2.449909|3.535480|4.278366|5.723137|5.723003|4.262874|3.553284|6.757633|0.211637|8.073851|0.164036|6.069410|5.898618|3.946276|5.643566|6.201732|4.953968|12.493793|8.744979|9.374628|11.637770|15.944366|73.516695| |2.967934|2.898078|2.461286|2.615016|3.541036|3.851613|4.528708|4.917495|4.346923|3.735401|5.082723|0.129522|7.231316|0.195016|5.206997|5.374558|3.484529|5.095567|5.241909|5.158572|13.499396|8.597352|11.398407|8.067589|12.773850|14.490781|36.858105| |2.967817|2.769891|2.377827|2.469713|3.244925|3.588276|4.005404|3.971852|3.536084|3.238143|3.944339|0.106658|4.897643|0.129213|3.933868|4.245381|2.823701|4.265190|4.217360|3.963435|10.715302|7.122434|8.604837|6.623866|7.708897|12.317365|13.585993|36.858105| |2.856952|2.597900|2.221446|2.372553|2.915731|3.094234|3.269840|3.243465|3.048635|2.904159|3.150610|0.084344|3.774074|0.104787|3.182744|3.601700|2.416937|3.739035|3.546045|3.323513|8.795139|6.192491|7.537238|5.316432|5.081333|8.221100|7.884081|13.904803|36.858105| |2.754934|2.537534|2.143786|2.397537|2.819207|2.863416|2.983915|3.074661|3.028658|2.901851|2.975986|0.077409|3.602090|0.105692|3.068653|3.568619|2.387550|3.721931|3.454477|3.295060|8.438528|6.148674|7.910472|4.939195|4.443475|6.824219|6.808473|7.945795|13.629362|36.858105| |2.754617|2.632829|2.202162|2.528378|3.002579|2.986853|3.174988|3.445766|3.484081|3.237765|3.372831|0.084694|4.268372|0.133261|3.559097|4.152417|2.740717|4.225050|3.941986|3.882318|9.596262|7.009797|9.894853|5.443412|4.988920|7.117596|7.868425|6.880130|7.917378|13.746844|36.858105| |2.856949|2.815803|2.357362|2.648183|3.372497|3.433795|3.849877|4.379270|4.283327|3.727486|4.428569|0.107847|6.195305|0.200362|4.740560|5.254146|3.390642|5.041860|4.949496|5.046639|12.313932|8.469852|12.792342|6.901830|7.469556|9.377114|13.749058|7.976690|6.896319|7.945725|13.720122|36.858105| |2.537823|2.306424|1.969843|2.217618|2.474401|2.477620|2.518612|2.562797|2.563779|2.519972|2.468182|0.064831|2.878806|0.084218|2.536579|3.035034|2.055048|3.265592|2.944638|2.727073|6.862328|5.278630|6.554789|4.147655|3.388505|5.418297|4.606780|5.317510|8.214270|14.216182|7.893515|5.212031|73.516695| |2.344406|2.164523|1.852475|2.141186|2.293245|2.241821|2.263093|2.342979|2.405420|2.379216|2.259944|0.058774|2.612965|0.078101|2.342542|2.876708|1.955086|3.144053|2.767806|2.540644|6.208233|4.995473|6.279126|3.783147|2.921866|4.639363|3.779488|3.993078|5.256154|8.017642|6.729536|4.516908|24.158207|36.858105| |17.573698|8.694253|6.869763|5.513595|6.846810|6.800779|4.702467|3.792808|3.809918|4.703123|2.969249|0.080288|2.741467|0.075801|2.252910|2.855219|2.185216|3.519585|3.488145|2.043335|4.670752|4.049812|4.585315|3.872491|2.996974|5.360233|3.052452|3.127465|2.965976|2.766819|2.713731|2.840519|4.501074|2.292651|0.500000| |17.552841|8.742804|5.488036|6.917913|6.903464|5.651694|4.260506|3.794124|4.122835|5.344838|2.966785|0.077210|2.844175|0.081783|2.311381|2.943797|2.230603|3.585731|3.523497|2.134596|4.855914|4.190565|4.921032|3.853147|3.072893|5.227515|3.292569|3.302774|3.245296|3.181571|3.173790|3.230363|5.198734|2.692838|0.301980|0.500000| |17.537993|8.771305|6.910512|7.067721|5.497588|4.678068|3.528860|3.104413|3.315865|4.216361|2.501218|0.066543|2.342692|0.066375|1.970553|2.552915|1.959156|3.212916|3.063591|1.817288|4.112469|3.644035|4.150407|3.345993|2.477780|4.328941|2.565108|2.589546|2.543445|2.476665|2.455429|2.498897|4.155640|2.189135|0.302119|0.301055|0.500000| |6.911066|8.770774|17.538457|7.066219|5.496770|4.676260|3.528540|3.104337|3.317211|4.218455|2.500072|0.067155|2.226069|0.062350|1.906366|2.536455|2.010587|3.359210|3.175283|1.718590|3.809790|3.497466|3.884053|3.270175|2.253977|3.990132|2.212787|2.165165|2.059367|1.999869|2.035732|2.139991|3.319276|1.768787|0.170180|0.140877|0.207455|0.500000| |5.487933|8.742665|17.551919|6.919564|6.899453|5.643797|4.258112|3.793150|4.126973|5.352258|2.963061|0.078842|2.525069|0.070576|2.146246|2.901336|2.365420|3.958919|3.832255|1.889461|4.118178|3.838523|4.254483|3.664419|2.473447|4.359625|2.351963|2.233639|2.073726|2.015497|2.098603|2.267717|3.285201|1.751850|0.140143|0.122487|0.140883|0.301109|0.500000| |6.869336|8.694737|17.572703|5.513654|6.846657|6.795853|4.702200|3.793201|3.812659|4.707064|2.967633|0.081393|2.557288|0.069895|2.157243|2.832173|2.258654|3.718157|3.658891|1.904223|4.235394|3.848911|4.229120|3.754879|2.619139|4.746423|2.497375|2.444305|2.258240|2.137283|2.170168|2.337611|3.477273|1.817133|0.204392|0.140154|0.170130|0.302130|0.301896|0.500000| |6.943895|8.712245|5.510631|17.554525|6.727063|4.581252|3.704937|3.690537|4.585738|6.688007|2.894650|0.072691|2.719483|0.081357|2.249949|3.004512|2.341534|3.848124|3.677695|2.068844|4.533888|4.108477|4.890124|3.654077|2.699490|4.456992|2.803401|2.628455|2.559752|2.644094|2.821843|2.914751|4.350738|2.386722|0.140587|0.206485|0.174291|0.142931|0.140627|0.122308|0.500000| |5.510360|8.710845|6.946164|17.555452|6.722139|4.578329|3.703242|3.688769|4.585480|6.688386|2.892347|0.073216|2.592151|0.076236|2.183103|2.985112|2.401273|4.020127|3.809484|1.967052|4.248204|3.961611|4.587264|3.584625|2.494277|4.192748|2.474139|2.299661|2.188963|2.218881|2.372307|2.516239|3.639127|1.991508|0.122300|0.140582|0.142974|0.174348|0.206618|0.140613|0.300777|0.500000| |7.055768|8.830928|7.052171|17.556516|5.465209|4.072921|3.229603|3.069956|3.555897|4.797342|2.473276|0.064068|2.283864|0.066396|1.941025|2.600889|2.039494|3.405089|3.176935|1.782951|3.929089|3.601938|4.142186|3.231454|2.285144|3.892484|2.326918|2.239898|2.183785|2.205160|2.287353|2.352820|3.693610|2.016823|0.143308|0.171778|0.215921|0.215728|0.171714|0.143260|0.302377|0.302406|0.500000| |6.540128|6.971279|6.533353|4.503560|8.881558|17.730880|9.014905|5.655955|4.985890|5.674356|4.106345|0.114789|3.463038|0.091474|2.767049|3.481303|2.734986|4.319035|4.598422|2.382662|5.375266|4.686803|5.193713|4.851987|3.735563|6.967997|3.450584|3.377456|2.958364|2.689628|2.722331|3.046597|4.208374|2.128591|0.228196|0.154346|0.138851|0.138782|0.154098|0.227860|0.113633|0.113579|0.108821|0.500000| |3.794849|4.079920|3.790616|3.209562|5.617401|8.953075|17.721498|8.916702|5.675225|4.978019|7.008314|0.225774|5.222962|0.123650|3.968895|4.745037|3.723006|5.564493|6.643203|3.161930|7.095049|6.077631|6.546841|7.257245|5.694235|11.735914|4.419947|4.059510|3.245835|2.874820|2.987901|3.600936|4.326761|2.163447|0.117224|0.102183|0.087601|0.087537|0.101974|0.117074|0.086266|0.086197|0.077840|0.218878|0.500000| |3.372945|4.050514|3.379721|3.922188|5.625116|4.984075|5.671247|8.915999|17.710782|8.952792|6.940755|0.140784|5.899841|0.197817|4.379719|6.257363|5.330330|7.944666|9.636069|3.593019|7.162161|6.779372|8.583593|6.377197|4.562666|6.860137|4.110204|3.280636|2.876085|2.936691|3.478173|4.282619|4.444967|2.393349|0.088454|0.097715|0.080297|0.080413|0.098072|0.088626|0.114896|0.115068|0.089099|0.108076|0.124340|0.500000| |4.885507|6.804382|4.894883|7.598231|8.881960|5.671467|4.982080|5.657678|9.015400|17.764625|4.095327|0.096800|3.647367|0.112372|2.899834|3.968926|3.217228|5.189413|5.316314|2.556197|5.413699|4.994001|6.064906|4.564275|3.360927|5.382901|3.305717|2.894111|2.676538|2.748004|3.088486|3.439354|4.328351|2.353059|0.115955|0.140278|0.114121|0.114267|0.140768|0.116133|0.230991|0.231594|0.148179|0.124033|0.108023|0.219498|0.500000| |1.888724|2.031314|1.878943|1.940862|2.420574|2.519233|3.011129|3.684963|3.418527|2.741151|5.008791|0.127227|5.720701|0.153200|9.081601|25.994341|9.584052|14.175129|8.175560|7.466703|11.273257|18.142273|14.570294|12.086415|4.104077|6.513204|3.407954|2.779855|2.410481|2.405187|2.771005|3.385583|3.695771|1.990017|0.052513|0.054122|0.047501|0.047296|0.053608|0.052237|0.055480|0.055239|0.048548|0.062719|0.082509|0.105534|0.071307|0.500000| |2.582078|3.012155|2.839125|2.777609|3.892552|4.093398|5.209356|7.240662|6.394858|4.592197|9.030149|0.206112|5.680217|0.148936|5.073699|8.145161|9.645583|14.005754|26.029525|3.678800|7.101103|7.389446|7.865969|8.129237|4.148513|6.936027|3.312951|2.762310|2.364584|2.304012|2.588425|3.146944|3.545913|1.884672|0.071517|0.071245|0.063320|0.068143|0.084708|0.078834|0.076191|0.081953|0.066989|0.095663|0.131771|0.186916|0.111516|0.134169|0.500000| |1.913607|2.008251|1.881492|1.851856|2.393149|2.636791|3.253469|3.690801|3.116029|2.560477|5.187939|0.157485|5.915573|0.131850|9.853962|10.427905|5.746056|8.314872|6.801625|7.323071|13.954108|17.085642|11.216711|35.674053|4.965161|8.870551|3.767327|3.196309|2.652061|2.495006|2.732910|3.351377|3.795956|1.970629|0.054724|0.054440|0.047931|0.047265|0.052821|0.053729|0.052301|0.051690|0.046691|0.067381|0.096055|0.088228|0.064549|0.204191|0.115126|0.500000| |2.913241|2.709226|2.378444|2.369212|3.161501|3.637314|4.107556|3.877736|3.329109|3.063093|3.884552|0.110166|4.576148|0.114879|3.774258|4.065990|2.737124|4.150796|4.114925|3.681812|9.955477|6.794793|7.672838|6.731783|7.250597|14.064197|8.924423|17.762824|8.979209|5.649549|4.959280|5.675683|7.628489|3.334754|0.087573|0.087793|0.070776|0.060079|0.061905|0.069177|0.068703|0.061388|0.060074|0.097821|0.121793|0.084508|0.075255|0.074205|0.075582|0.090112|0.500000| |2.731226|2.437277|2.116558|2.220933|2.664716|2.841315|2.942436|2.845529|2.673906|2.597108|2.753409|0.075108|3.177253|0.087111|2.757206|3.173120|2.152916|3.374876|3.147126|2.862088|7.520513|5.496433|6.410640|4.727771|4.134695|7.095508|5.608695|8.917166|17.742242|8.940625|5.654297|4.966285|13.507941|4.873848|0.079748|0.085304|0.068609|0.055084|0.054566|0.060181|0.065927|0.056710|0.057620|0.077445|0.082351|0.069825|0.066887|0.059651|0.059085|0.066442|0.214426|0.500000| |2.580234|2.493786|2.091346|2.464445|2.793686|2.707172|2.835184|3.114091|3.259136|3.066669|3.046073|0.075977|3.757799|0.120415|3.241392|3.933017|2.612229|4.093526|3.696350|3.577165|8.498159|6.637315|9.503625|4.916791|4.074893|5.942880|5.635845|4.960105|5.622640|8.867858|17.770361|8.956559|12.494555|7.445153|0.069413|0.082407|0.064798|0.054136|0.055746|0.056605|0.077234|0.064711|0.062241|0.068522|0.073503|0.092879|0.083704|0.073979|0.068019|0.069795|0.107707|0.124039|0.500000| |2.726442|2.776592|2.333693|2.663951|3.360305|3.341734|3.786633|4.578071|4.665750|3.895530|4.770858|0.111159|6.921363|0.262917|5.311470|6.101734|3.876851|5.703402|5.552002|5.674170|12.464596|9.306310|15.993092|7.201308|6.778536|8.486125|8.872872|5.643564|4.969134|5.685790|9.043687|17.771352|7.504240|3.938247|0.074217|0.084546|0.066537|0.058684|0.063352|0.063632|0.081616|0.071662|0.065241|0.080969|0.096565|0.137731|0.101411|0.107871|0.096292|0.097779|0.124129|0.107841|0.220546|0.500000| |2.536510|2.344729|1.976526|2.358042|2.469253|2.361847|2.353558|2.452789|2.577719|2.587729|2.322351|0.059691|2.654690|0.080726|2.342616|2.914514|2.004281|3.227868|2.858290|2.497379|5.958443|4.891605|6.243859|3.742861|2.911428|4.579517|3.727100|3.795780|4.755906|7.033267|6.729806|4.577671|16.436946|17.568498|0.067688|0.082197|0.065767|0.052465|0.051866|0.053277|0.074346|0.060624|0.061509|0.061777|0.061523|0.071471|0.072101|0.055709|0.054298|0.054029|0.088199|0.119857|0.223830|0.113791|0.500000| |2.190111|2.006229|1.737310|1.990142|2.089003|2.045356|2.046017|2.092163|2.141147|2.139942|2.016407|0.052974|2.288088|0.067505|2.078087|2.573045|1.761549|2.858392|2.488574|2.239097|5.459842|4.481481|5.453647|3.406532|2.545167|4.132175|3.177604|3.421883|4.421801|5.891621|4.907859|3.621309|17.000034|17.653423|0.059656|0.069258|0.057634|0.046502|0.045558|0.047417|0.061148|0.051379|0.052745|0.054603|0.054694|0.058959|0.058993|0.049780|0.047463|0.049663|0.082301|0.121608|0.145673|0.089504|0.299946|0.500000| |2.144189|2.019634|1.744257|2.003877|2.162852|2.121361|2.175310|2.287552|2.343626|2.275722|2.253754|0.058467|2.648743|0.079681|2.425155|2.983631|2.000122|3.221152|2.788628|2.702248|6.611624|5.336380|6.802316|3.882972|2.912659|4.581514|3.730620|3.801173|4.763776|7.041751|6.731390|4.580007|16.437912|17.569705|0.058317|0.067439|0.055562|0.046127|0.046261|0.047551|0.061691|0.052443|0.052251|0.055632|0.057960|0.065764|0.062596|0.057806|0.052424|0.056524|0.088324|0.120065|0.223584|0.113899|0.298761|0.299934|0.500000|
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