Version2.0 2020-07-29T10:46:06Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 09-Jun-2020 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) 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 C38683506 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-OYLFLEFRSA-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-/m1/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-/m1/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-OYLFLEFRSA-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-/m1/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-/m1/s1 3479.8959922730 -1692.1952613 1-A 29546.8191 127 455 582 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C38683506 RHF 6-31G(d) (6D,10F) C1 488.138365 |X|Y|Z| 71.790682 36.599596 151.833204 73.615688 26 6 8 23 3 |36.858105| |12.454599|36.858105| |8.808066|17.585410|0.500000| |7.604528|12.526599|0.251636|36.858105| |5.616843|7.881553|0.170555|16.198678|73.516695| |6.531061|8.184265|0.213627|14.164224|15.160367|73.516695| |4.548240|5.219835|0.139126|8.035003|12.389823|24.581762|36.858105| |3.635577|4.169418|0.119535|5.552921|8.883850|14.358956|13.757048|36.858105| |2.934036|3.241240|0.091307|4.117582|7.060800|9.354700|8.000895|13.820295|36.858105| |2.765719|2.971707|0.080853|3.789765|6.800084|8.144258|6.846587|7.871367|13.682288|36.858105| |3.130331|3.313767|0.086833|4.396697|8.099435|9.288848|8.043042|6.936053|8.055411|13.808006|36.858105| |4.040590|4.331213|0.109881|6.313089|11.324770|14.103619|13.860177|7.927055|6.891474|7.850152|13.754073|36.858105| |2.795500|2.875202|0.074287|3.647661|6.913816|7.168110|5.313940|4.630107|5.226282|7.911837|13.904393|8.197826|73.516695| |2.346869|2.404159|0.063212|2.928039|5.490458|5.704780|4.049116|3.838543|4.575614|6.861037|8.133852|5.351610|25.399811|36.858105| |2.161953|2.240843|0.060126|2.695551|4.977825|5.331837|3.801878|3.895761|5.021468|7.690218|6.907538|4.605766|14.379927|14.162242|36.858105| |2.271944|2.404042|0.065701|2.921409|5.303435|5.964753|4.428182|4.992765|7.500696|12.536248|7.527436|4.985851|11.644924|7.563109|12.561396|36.858105| |2.172474|2.269361|0.062733|2.691496|4.772814|5.566557|4.012307|4.650385|6.835100|8.991565|5.913915|4.312136|9.253971|5.936869|8.966880|17.538939|0.500000| |2.060264|2.224345|0.061340|2.670468|4.925216|5.277222|3.751213|4.328494|6.117215|7.532655|5.286052|3.988290|8.439114|5.304694|7.528947|12.461939|0.250026|36.858105| |1.854408|1.992005|0.055678|2.324177|4.217031|4.582857|3.129819|3.676748|4.936947|5.286882|3.941692|3.194473|6.382679|3.981328|5.346961|7.537995|0.207912|13.737369|36.858105| |1.701119|1.840497|0.051624|2.118388|3.871642|4.083411|2.702199|3.122313|3.901897|3.997764|3.202891|2.719265|5.279168|3.225243|4.022007|5.001701|0.134669|7.905995|13.746800|36.858105| |1.700966|1.860616|0.051881|2.151964|4.008078|4.057702|2.662176|3.003716|3.621356|3.741281|3.126485|2.695140|5.212553|3.132563|3.738412|4.411633|0.111566|6.829159|7.932602|13.752312|36.858105| |1.855965|2.046277|0.056380|2.419165|4.604534|4.517697|3.015543|3.330209|4.020049|4.336544|3.686759|3.125198|6.173882|3.672242|4.301178|4.993496|0.116936|7.907035|6.886225|7.939508|13.677818|36.858105| |2.058707|2.258909|0.061739|2.737176|5.213764|5.218226|3.643281|4.024803|5.174404|6.139154|4.958407|3.910103|8.170501|4.919318|6.045669|7.488057|0.155746|13.678815|7.961163|6.886350|7.930767|13.811653|36.858105| |1.537516|1.681108|0.047042|1.907062|3.548162|3.540946|2.255516|2.505748|2.883375|2.912230|2.532915|2.259725|4.274785|2.536749|2.910111|3.280491|0.085424|4.452341|5.079640|7.719693|12.787304|7.543568|5.035208|36.858105| |1.436606|1.560660|0.043915|1.747396|3.215245|3.256717|2.052036|2.287018|2.608801|2.598969|2.264579|2.039304|3.823145|2.270519|2.600544|2.921004|0.078480|3.793393|4.531198|6.756344|8.035780|5.264557|3.993153|15.993660|73.516695| |1.521911|1.672905|0.046555|1.895733|3.573626|3.456598|2.176875|2.366916|2.653066|2.695789|2.419305|2.191806|4.126738|2.418151|2.689089|2.943329|0.075302|3.830735|4.010820|5.276021|8.112304|6.921738|4.611253|14.388290|15.312981|73.516695| |1.387699|1.519645|0.042396|1.694094|3.178824|3.065051|1.893953|2.040621|2.236939|2.250514|2.054721|1.895872|3.525937|2.054249|2.246271|2.418734|0.063030|2.991870|3.154059|3.969301|5.198764|4.571141|3.434480|8.156529|12.891622|23.907972|36.858105| |1.865365|1.918642|0.051760|2.242720|4.127920|4.357295|2.963894|3.059868|3.782095|4.995964|4.554638|3.428935|9.331486|8.020517|13.334459|7.505687|0.190374|6.140867|5.086472|3.979247|3.633671|3.970342|5.060502|2.891473|4.666946|4.705643|2.233901|36.858105| |1.681162|1.721381|0.046580|1.977845|3.631584|3.801816|2.519135|2.601482|3.125092|3.870796|3.581516|2.848226|7.202818|5.603071|7.418679|5.337237|0.145056|4.879913|4.465358|3.703175|3.376090|3.548732|4.198624|2.777422|4.561919|4.515228|2.176877|16.719546|53.358707| |2.168911|2.183245|0.056988|2.590539|4.878767|4.904846|3.294779|3.068689|3.467179|4.627416|5.449635|4.221502|15.334742|14.056181|7.902947|5.011778|0.120340|3.991407|3.222767|2.733582|2.690244|3.094661|3.859587|2.254926|3.624738|3.877072|1.887634|6.753276|7.343548|53.358707| |7.878933|13.661692|0.258185|8.142447|12.711240|9.665945|4.057534|3.386059|2.767833|2.592895|2.876440|3.595450|4.583884|2.190464|2.039536|2.157893|0.056253|2.039476|1.834152|1.721455|1.764802|1.946139|2.111845|1.615469|2.663011|2.895523|1.491926|1.770466|2.180422|2.751941|73.516695| |5.987224|7.965086|0.204433|5.306037|8.549861|7.316035|3.239649|2.851776|2.386407|2.224882|2.407177|2.888896|3.882473|1.899933|1.791750|1.895694|0.049951|1.813477|1.658196|1.573229|1.611591|1.753546|1.872294|1.495068|2.484411|2.684093|1.398838|1.580311|1.965955|2.407597|25.094125|36.858105| |5.543644|6.576706|0.200290|4.428872|6.856282|6.702870|2.985216|2.710286|2.270816|2.088660|2.218397|2.622095|3.563523|1.764649|1.682966|1.792770|0.047864|1.713662|1.587278|1.506802|1.528695|1.640887|1.745382|1.423544|2.385646|2.536824|1.328123|1.494426|1.867188|2.234125|13.880377|13.770322|36.858105| |4.015345|4.444821|0.132924|3.362200|5.431133|5.273218|2.461415|2.289766|1.968325|1.821620|1.913095|2.203564|3.112872|1.565394|1.502413|1.593522|0.042747|1.537952|1.439486|1.379104|1.401017|1.491513|1.567986|1.319021|2.223356|2.357161|1.245963|1.350441|1.700773|1.997668|9.192062|7.911385|13.680799|36.858105| |3.390751|3.755062|0.106952|3.004935|5.060616|4.653744|2.228826|2.073939|1.812544|1.698140|1.787057|2.036033|2.943451|1.488112|1.425585|1.500421|0.040064|1.459853|1.366261|1.318273|1.349775|1.440090|1.502583|1.279521|2.154409|2.304752|1.224958|1.288532|1.628836|1.912633|8.182952|6.818244|7.914039|13.829378|36.858105| |3.485616|3.967363|0.107549|3.239738|5.640200|4.843548|2.328156|2.134321|1.868908|1.768368|1.880976|2.153196|3.115227|1.566318|1.489555|1.558720|0.041249|1.519630|1.410213|1.361619|1.405442|1.514133|1.580933|1.330380|2.225701|2.413079|1.279575|1.342067|1.692791|2.017923|9.409774|7.883049|6.876014|7.971024|13.697368|36.858105| |4.342608|5.254260|0.134955|4.146475|7.264075|5.867204|2.750201|2.458301|2.118493|2.005948|2.164273|2.532479|3.559611|1.762694|1.662183|1.740892|0.045724|1.685908|1.546329|1.482343|1.532529|1.668693|1.760428|1.436260|2.386224|2.603917|1.367673|1.480863|1.854030|2.258406|14.598776|13.671321|8.000468|6.946588|7.985960|13.906672|36.858105| |3.970254|4.764669|0.116837|4.142006|7.808452|5.737809|2.762168|2.439768|2.129735|2.051192|2.239918|2.613003|3.731118|1.841699|1.721532|1.785223|0.046424|1.734914|1.577627|1.515085|1.581019|1.740314|1.835672|1.480848|2.444152|2.707132|1.419260|1.532098|1.916268|2.372776|12.990816|8.152217|5.313010|4.682995|5.298842|8.179678|14.371283|97.533100| |17.600106|8.794084|0.212820|6.882424|8.938593|12.782267|4.987795|3.982179|3.176175|2.967211|3.344641|4.339354|5.229068|2.465431|2.280388|2.413370|0.064814|2.151081|1.939367|1.759823|1.738894|1.886813|2.111687|1.561256|2.600791|2.722250|1.391319|1.957583|2.392701|3.074393|10.111768|4.617541|4.543378|3.471241|2.934878|2.954028|3.529089|7.349297|0.500000| |17.574237|8.848981|0.173354|6.967745|10.214189|10.211136|4.319333|3.383516|2.811155|2.736970|3.184588|4.120335|5.202203|2.434438|2.199877|2.263995|0.059639|2.043219|1.824190|1.672056|1.679808|1.846611|2.056175|1.516948|2.511326|2.681389|1.374391|1.898051|2.327894|3.106496|12.661886|5.316104|4.623612|3.542104|3.140413|3.334736|4.177528|9.093028|0.299604|0.500000| |17.597639|8.831969|0.209533|5.527122|7.858283|8.710747|3.660773|3.087783|2.553529|2.403640|2.661415|3.289822|4.291930|2.072764|1.928144|2.020820|0.054123|1.853794|1.690427|1.564420|1.563982|1.690869|1.851990|1.427935|2.386132|2.516518|1.301328|1.689025|2.091754|2.635192|12.610685|6.389216|6.516446|4.668765|3.801638|3.777076|4.571821|8.924313|0.300817|0.301796|0.500000| |3.621946|4.249358|0.129363|5.274339|8.118875|13.206941|8.939405|17.747495|8.891581|5.608693|4.987120|5.654926|6.528891|3.164552|3.245857|4.069316|0.109242|3.731257|3.344403|2.931987|2.818127|3.038632|3.502206|2.408219|3.959274|4.043546|1.986840|2.660700|3.150483|3.563689|6.098090|2.956129|2.877582|2.430586|2.173284|2.205287|2.519501|5.512400|0.110067|0.090693|0.087183|0.500000| |2.592381|2.854721|0.081943|3.462268|5.935528|7.560763|5.678722|8.972598|17.722304|8.939099|5.702446|4.961999|7.479290|3.945629|4.553523|6.986688|0.195008|6.445559|5.745898|4.471646|3.962193|4.172377|5.144008|3.128195|5.092646|4.976497|2.353263|3.638330|4.183908|4.196089|4.411560|2.190441|2.113298|1.858620|1.715043|1.754670|1.961486|4.409764|0.077537|0.068563|0.064008|0.214829|0.500000| |4.389434|4.519083|0.109130|6.504254|12.216377|12.661360|8.888095|5.630547|4.966797|5.625963|8.938027|17.780102|13.456649|4.952667|4.054013|4.086225|0.099897|3.375453|2.763486|2.404207|2.409536|2.785589|3.387782|2.059262|3.316213|3.595799|1.770012|3.138170|3.614128|5.735274|6.784741|3.011096|2.682958|2.246417|2.088854|2.232839|2.652951|6.247740|0.127873|0.131647|0.097692|0.124088|0.107765|0.500000| |1.816436|1.927407|0.054129|2.221651|3.967723|4.434986|3.003877|3.548136|4.736059|4.961519|3.715338|3.042269|6.022889|3.771174|5.061549|7.009349|0.231910|8.914362|17.710261|8.939744|5.650235|4.958377|5.650824|4.142943|6.981828|5.942744|2.750162|4.975653|6.082210|4.207996|3.131688|1.599625|1.544779|1.403364|1.325875|1.359543|1.485162|3.385268|0.053251|0.049460|0.046156|0.090672|0.156872|0.073317|0.500000| |1.581571|1.701707|0.047995|1.927799|3.492923|3.709686|2.408202|2.773554|3.366811|3.369649|2.762439|2.398132|4.582055|2.785536|3.396968|4.080782|0.115100|5.629893|8.894034|17.751697|8.958581|5.654725|4.961658|7.214857|13.517505|8.595282|3.883639|3.451235|4.521085|3.289877|2.836015|1.471707|1.420459|1.308979|1.251526|1.285705|1.389417|3.178824|0.045489|0.043049|0.040704|0.073866|0.107886|0.059511|0.215045|0.500000| |1.821473|2.020286|0.055372|2.379277|4.601540|4.339210|2.835970|3.046164|3.507435|3.746571|3.362371|2.943783|5.729128|3.337915|3.707084|4.077224|0.096586|5.636423|4.962368|5.650767|8.904764|17.762217|8.946593|6.946171|8.617442|13.955388|5.075840|3.442816|4.260338|3.947779|3.470235|1.763389|1.637787|1.494054|1.454418|1.540031|1.696345|4.017172|0.050884|0.050570|0.046233|0.077960|0.098640|0.074407|0.107675|0.124402|0.500000| |2.209218|2.433264|0.065461|3.012197|5.895197|5.649615|3.987408|4.175635|5.141411|6.451584|5.763627|4.482155|9.759395|5.631002|6.265127|6.946139|0.140357|8.895047|5.653491|4.959099|5.647940|8.965699|17.719213|4.098962|5.931184|7.107473|3.097581|4.926908|5.468476|5.926817|4.060831|1.997846|1.837660|1.639754|1.575609|1.672852|1.881140|4.463165|0.062505|0.061960|0.054727|0.098520|0.131637|0.108727|0.124101|0.107674|0.216497|0.500000| |1.377298|1.512887|0.042510|1.675358|3.120516|3.037402|1.864195|2.026247|2.203935|2.174267|1.975439|1.840511|3.349644|1.933676|2.112322|2.307278|0.060785|2.824499|3.021165|3.793482|4.736543|4.080414|3.162794|7.213682|12.856543|16.436794|17.635194|2.083968|2.754502|2.409259|2.638886|1.399711|1.336388|1.257700|1.234855|1.284050|1.366891|3.171992|0.038377|0.037678|0.035991|0.055498|0.065055|0.047601|0.074227|0.105920|0.121522|0.079214|0.500000| |1.382391|1.517309|0.042145|1.689084|3.195018|3.021215|1.853608|1.970229|2.131110|2.153700|2.000572|1.862677|3.455373|1.997952|2.147885|2.280650|0.058955|2.765297|2.823345|3.401560|4.383089|4.189291|3.229161|5.949341|9.221251|16.929846|17.659770|2.122962|2.809127|2.520270|2.672084|1.411035|1.332591|1.252649|1.238882|1.301025|1.389828|3.265673|0.038273|0.038165|0.036048|0.053212|0.061365|0.048713|0.068739|0.090695|0.135857|0.083483|0.298555|0.500000| |1.307130|1.418637|0.039525|1.574105|2.941046|2.857498|1.764359|1.894231|2.084275|2.116008|1.935578|1.777483|3.356509|1.978810|2.172467|2.307637|0.060740|2.825191|3.025584|3.802032|4.739205|4.074614|3.160225|7.217415|12.855453|16.438855|17.636293|2.204847|2.972422|2.498886|2.471149|1.305558|1.243558|1.169259|1.149158|1.197352|1.276263|2.975213|0.036502|0.036033|0.034121|0.051120|0.060927|0.046269|0.074389|0.106332|0.121107|0.079100|0.300305|0.298559|0.500000| |2.256909|2.260696|0.058256|2.685598|5.130576|4.977099|3.279567|2.960925|3.227850|4.166910|5.161983|4.268427|14.593966|9.500198|5.871961|4.219781|0.101830|3.497119|2.854946|2.479105|2.483557|2.875693|3.509188|2.115055|3.397905|3.691264|1.811798|5.041546|5.793677|26.050380|3.753324|1.836726|1.689329|1.507598|1.449050|1.538849|1.730240|4.125270|0.064659|0.066968|0.055813|0.070498|0.079060|0.124623|0.075623|0.061233|0.076591|0.112421|0.047242|0.049831|0.048764|0.500000| |1.949138|1.966740|0.051732|2.297386|4.316143|4.322625|2.857242|2.727131|3.098935|4.005545|4.399212|3.504503|10.877262|9.418278|7.210552|4.594334|0.113064|3.853206|3.196148|2.744923|2.698802|3.064246|3.729211|2.277271|3.673135|3.909416|1.908774|7.553824|8.809923|26.042665|3.267292|1.626527|1.516564|1.367389|1.314397|1.383921|1.536562|3.629058|0.056175|0.056663|0.048852|0.065800|0.078729|0.096311|0.085326|0.067820|0.079809|0.113596|0.049414|0.051918|0.052055|0.313178|0.500000| |6.330016|7.211340|0.248155|4.671564|6.872246|7.417519|3.219935|2.934841|2.421057|2.199133|2.324872|2.766823|3.691898|1.824047|1.745488|1.872955|0.050346|1.774353|1.646504|1.551930|1.560439|1.668133|1.786267|1.444930|2.427025|2.554496|1.332420|1.544257|1.924636|2.294976|12.368165|8.900486|17.761951|8.946370|5.656349|4.957393|5.661412|9.589190|0.149456|0.135791|0.212737|0.087826|0.062533|0.077821|0.044781|0.040675|0.045854|0.052001|0.037282|0.036930|0.034711|0.047953|0.043164|0.500000| |3.615122|3.855205|0.118215|2.997458|4.809184|4.872958|2.301848|2.174907|1.880948|1.733639|1.803852|2.057137|2.935081|1.486676|1.435445|1.526041|0.041243|1.472493|1.388881|1.331441|1.344785|1.420356|1.490070|1.269196|2.150992|2.257981|1.196984|1.296445|1.637852|1.897872|7.421854|5.647826|8.935558|17.725824|8.933947|5.654574|4.990845|8.334911|0.090152|0.088088|0.117258|0.064637|0.049750|0.057806|0.037815|0.035280|0.039356|0.042982|0.033659|0.033318|0.031286|0.039599|0.036197|0.217550|0.500000| |2.872721|3.106940|0.088835|2.572350|4.367754|4.069789|1.985996|1.869602|1.654341|1.554351|1.625157|1.827670|2.692765|1.373444|1.321141|1.387477|0.037182|1.355598|1.276901|1.237709|1.266632|1.343571|1.393527|1.208196|2.042914|2.177656|1.164407|1.202673|1.527592|1.772474|6.497501|4.924857|5.629842|8.919374|17.734744|8.902563|5.672623|9.600577|0.070738|0.074709|0.088794|0.054411|0.043808|0.051910|0.034486|0.032785|0.037722|0.040399|0.032667|0.032730|0.030413|0.037226|0.034000|0.124336|0.214403|0.500000| 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