Version2.1 2020-11-29T20:57:03Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 23-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC1=C([C@H](NC(=O)N1)c2ccc(c(c2)OC)OC([C@H](C(F)(F)F)F)(F)F)C(=O)OCC(C)C C11667040 RHF 6-31G(d) (6D,7F) CC1=C([C@H](NC(=O)N1)c2ccc(c(c2)OC)OC([C@H](C(F)(F)F)F)(F)F)C(=O)OCC(C)C C01[X(C20H22F6N2O5)] 159 C1 539 COc1cc(ccc1OC([C@H](C(F)(F)F)F)(F)F)[C@H]1NC(=O)NC(=C1C(=O)OCC(C)C)C COc1cc(ccc1OC([C@H](C(F)(F)F)F)(F)F)[C@H]1NC(=O)NC(=C1C(=O)OCC(C)C)C COc1cc(ccc1OC(F)(F)[C@@H](F)C(F)(F)F)[C@H]2NC(=O)NC(=C2C(=O)OCC(C)C)C InChIKey=BLUVZMJOEROUSZ-WBVHZDCISA-N InChI=1S/C20H22F6N2O5/c1-9(2)8-32-16(29)14-10(3)27-18(30)28-15(14)11-5-6-12(13(7-11)31-4)33-20(25,26)17(21)19(22,23)24/h5-7,9,15,17H,8H2,1-4H3,(H2,27,28,30)/t15-,17+/m1/s1 InChI=1/C20H22F6N2O5/c1-9(2)8-32-16(29)14-10(3)27-18(30)28-15(14)11-5-6-12(13(7-11)31-4)33-20(25,26)17(21)19(22,23)24/h5-7,9,15,17H,8H2,1-4H3,(H2,27,28,30)/t15-,17+/m1/s1/f/h27-28H CC1=C([C@H](NC(=O)N1)c2ccc(c(c2)OC)OC([C@H](C(F)(F)F)F)(F)F)C(=O)OCC(C)C C01[X(C20H22F6N2O5)] 159 C01 539 COc1cc(ccc1OC([C@H](C(F)(F)F)F)(F)F)[C@H]1NC(=O)NC(=C1C(=O)OCC(C)C)C CO[C]1[CH][C]([CH][CH][C]1OC([C@H](C(F)(F)F)F)(F)F)[C@H]1NC(=O)NC(=C1C(=O)OCC(C)C)C CO[C]1[CH][C]([CH][CH][C]1OC(F)(F)[C@@H](F)C(F)(F)F)[C@H]2NC(=O)NC(=C2C(=O)OCC(C)C)C InChIKey=BLUVZMJOEROUSZ-WBVHZDCISA-N InChI=1S/C20H22F6N2O5/c1-9(2)8-32-16(29)14-10(3)27-18(30)28-15(14)11-5-6-12(13(7-11)31-4)33-20(25,26)17(21)19(22,23)24/h5-7,9,15,17H,8H2,1-4H3,(H2,27,28,30)/t15-,17+/m1/s1 InChI=1/C20H22F6N2O5/c1-9(2)8-32-16(29)14-10(3)27-18(30)28-15(14)11-5-6-12(13(7-11)31-4)33-20(25,26)17(21)19(22,23)24/h5-7,9,15,17H,8H2,1-4H3,(H2,27,28,30)/t15-,17+/m1/s1/f/h27-28H 3698.4331001170 -1850.0694195 1-A 19601.4214 125 414 539 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34639.9386 0.99986 -0.01674 0.00026 0.01674 0.99961 -0.02246 0.00012 0.02246 0.99975 1 0.00913 0.00293 0.00250 0.19030 0.06100 0.05210 15.66 22.57 30.55 35.09 36.71 54.30 68.82 77.91 83.06 97.57 111.35 116.47 125.43 142.42 198.90 202.92 211.44 250.21 258.92 270.43 295.54 310.39 334.94 339.70 343.77 359.03 367.23 392.34 393.32 421.61 460.28 476.94 484.48 518.43 527.04 559.35 567.06 579.36 626.84 638.57 671.99 714.96 746.15 761.52 779.67 790.72 821.97 829.47 843.43 862.91 872.15 909.50 921.95 934.37 974.44 976.83 1012.23 1085.27 1102.64 1148.74 1164.43 1225.39 1239.05 1248.18 1255.45 1266.04 1289.84 1357.55 1370.87 1382.28 1416.54 1440.64 1451.84 1458.58 1489.10 1498.66 1507.16 1513.94 1547.06 1599.50 1607.16 1675.21 1688.70 1733.00 1761.30 1782.37 1799.71 1808.22 1816.93 1819.79 1844.40 1862.33 1865.25 1872.53 1881.93 1891.59 1925.33 1935.63 1979.75 1987.03 2025.54 2036.67 2044.42 2060.08 2068.49 2081.06 2103.80 2120.83 2135.56 2155.76 2175.70 2238.00 2238.90 2242.87 2251.72 2260.68 2278.89 2290.99 2298.40 2332.43 2336.85 2351.34 2352.14 2356.73 2359.26 2372.57 2372.82 2376.07 2385.18 2385.76 2395.93 2447.39 2580.89 2609.87 2628.08 2822.05 2865.94 4599.58 4608.15 4614.38 4623.53 4656.48 4680.76 4683.76 4693.00 4707.07 4716.83 4718.27 4724.30 4755.40 4768.40 4785.07 4798.53 4805.93 4857.32 4896.92 4906.55 5557.73 5596.01 0.450672 0.481622 0.482566 0.382702 -1849.618748 -1849.587797 -1849.586853 -1849.686717 3.349455D-04 MUNgauss RevisionA2.0 retrievium 29-Nov-2020 DUDE CC1=C([C@H](NC(=O)N1)c2ccc(c(c2)OC)OC([C@H](C(F)(F)F)F)(F)F)C(=O)OCC(C)C C11667040 RHF 6-31G(d) (6D,10F) C1 484.143292 |X|Y|Z| 64.796305 118.548043 36.731556 65.588543 12 6 7 10 2 |36.858105| |12.624742|36.858105| |7.476514|14.185933|36.858105| |4.846644|7.651529|12.533853|36.858105| |4.152584|5.878891|8.967657|17.633312|0.500000| |4.516280|6.979951|7.831961|13.066846|0.258348|53.358707| |5.096655|7.792404|6.713709|7.608796|0.162423|19.228873|36.858105| |4.102168|5.411672|4.722101|5.288938|0.123716|11.493974|15.894474|73.516695| |7.866570|13.830923|8.107598|6.805281|0.144986|11.298507|13.789032|15.069447|53.358707| |3.940773|5.446915|7.453275|12.453300|0.249984|10.532267|5.572783|7.759570|6.908337|36.858105| |3.134498|3.998511|5.209039|7.558355|0.207819|7.527611|4.148304|6.211126|5.113452|13.812614|36.858105| |2.686830|3.255645|3.947728|5.008779|0.134457|5.614070|3.373713|5.286408|4.242523|7.937725|13.691087|36.858105| |2.695812|3.210835|3.718000|4.434955|0.111925|5.202084|3.310047|5.257439|4.249143|6.886750|7.967325|13.905617|36.858105| |3.158785|3.826991|4.313031|4.990622|0.116728|5.923415|3.906392|6.096541|5.121353|7.881552|6.836778|7.903862|13.622143|36.858105| |3.962272|5.224875|6.145585|7.500725|0.155925|8.315283|5.271887|7.640669|6.911184|13.648040|7.945057|6.891835|7.973317|13.782081|36.858105| |2.913010|3.354945|3.557589|3.844939|0.091735|4.826496|3.394113|5.498928|4.573443|5.186911|4.622183|5.301386|8.193292|14.238506|7.887835|73.516695| |3.175353|3.572328|3.562566|3.657181|0.085740|4.774791|3.574488|5.863066|4.996394|4.501637|3.790807|3.985658|5.253011|8.029839|6.714300|24.159010|36.858105| |2.299274|2.635153|2.950585|3.355095|0.086956|4.093673|2.701433|4.419045|3.511019|4.592181|5.206822|7.979194|13.772747|7.964909|5.225025|12.757441|4.699308|73.516695| |2.058463|2.347270|2.572986|2.948292|0.077198|3.764033|2.514987|4.226542|3.207971|3.834257|4.298944|6.020501|8.114928|5.869099|4.255025|10.185421|4.119183|25.192604|36.858105| |1.829285|2.031094|2.188782|2.419834|0.063841|3.107349|2.124810|3.606341|2.762920|2.996564|3.263995|4.220578|5.249848|4.320815|3.316663|8.196613|3.572151|14.596420|12.498587|36.858105| 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|6.366584|7.783081|12.927057|7.398279|0.193254|6.852291|4.423830|6.155637|6.988359|5.842168|4.738913|3.737807|3.467623|3.827101|4.928001|5.721073|3.151193|5.028139|2.429577|2.106701|0.058141|1.833671|4.006012|3.776130|4.043474|4.710360|5.406493|5.261352|36.858105| |6.888731|6.656137|8.013340|5.147325|0.135079|5.403758|3.735655|5.404839|6.121789|4.404727|3.727490|3.134999|3.002756|3.319734|4.050882|5.198613|2.933195|4.513807|2.195675|1.947938|0.054008|1.703706|3.707146|3.552143|3.750415|4.407731|4.877937|4.718559|15.932085|73.516695| |4.430094|5.342411|8.199496|7.033827|0.216768|6.333073|3.847782|5.525112|5.554653|6.060799|5.546464|4.229451|3.681418|3.806674|4.690573|5.544921|2.921661|5.311005|2.546963|2.191649|0.061207|1.902192|4.210859|3.895722|4.148640|4.801252|5.540310|5.632802|14.369774|15.325341|73.516695| |3.638020|3.979032|5.214702|4.623028|0.140511|4.701874|2.994185|4.488228|4.327949|4.366208|4.333360|3.634713|3.208135|3.211648|3.669691|4.858922|2.553224|4.854857|2.334874|2.061723|0.058578|1.795894|3.997577|3.722791|3.870448|4.512147|4.982895|5.186003|8.102670|12.853547|23.776398|36.858105| |2.882453|3.197797|4.057377|4.036936|0.128407|4.258001|2.666509|4.091979|3.691933|4.004402|4.393816|3.780991|3.186603|3.017595|3.309585|4.546375|2.331280|4.906668|2.380624|2.101639|0.060444|1.840622|4.167920|3.801788|3.928920|4.500402|4.985611|5.433785|5.241924|8.208193|14.158042|12.515586|36.858105| |2.720077|3.057231|3.824090|3.968619|0.134533|4.340048|2.680746|4.149962|3.618638|3.708826|4.086208|3.423184|2.848557|2.701283|2.998274|4.083346|2.115722|4.395556|2.198971|1.934282|0.055075|1.728066|3.952829|3.558158|3.728387|4.113391|4.676575|5.121319|4.579561|7.052755|11.553421|7.533647|12.446039|36.858105| |2.468204|2.626601|3.147271|3.069335|0.093677|3.412106|2.210802|3.467879|3.086320|3.096949|3.361139|3.095973|2.713840|2.561864|2.710828|3.996895|2.063958|4.365487|2.141185|1.945300|0.056681|1.716907|3.898275|3.598324|3.635504|4.181454|4.447364|4.876811|3.941312|6.716920|9.066954|7.643143|12.437569|7.542393|36.858105| |17.641417|8.881389|6.647919|4.420790|0.111536|5.517327|4.359042|6.391076|8.176898|3.550122|2.932562|2.508483|2.467172|2.800651|3.428873|4.568323|2.731378|3.777010|1.908496|1.706318|0.046468|1.527159|3.307920|3.197478|3.434430|3.903581|4.385244|4.099647|6.477991|13.491252|8.073025|3.835896|2.991656|2.857821|2.574507|0.500000| |17.583184|8.903236|5.597599|4.121691|0.099083|5.635425|4.992924|7.546088|10.559002|3.440054|2.782495|2.430563|2.466204|2.890820|3.538519|4.856755|3.046686|3.795077|1.941499|1.737775|0.046690|1.562149|3.348354|3.271550|3.559436|4.029020|4.562540|4.117854|4.708521|8.818440|6.346576|3.017786|2.484314|2.380538|2.165487|0.300415|0.500000| |17.630468|8.886077|6.567739|4.417781|0.105327|5.387059|4.306843|6.320514|8.296647|3.870234|3.105379|2.723056|2.784977|3.298943|4.052080|5.504673|3.412710|4.253368|2.115310|1.894406|0.051390|1.671048|3.567816|3.503985|3.753912|4.411619|4.876258|4.435593|6.271521|13.162000|7.794504|3.720498|2.907924|2.655860|2.527031|0.304774|0.300173|0.500000| |3.656666|5.115580|5.682951|9.027401|0.218831|26.022593|9.669975|13.941232|8.170605|6.934539|5.557643|4.219033|3.836163|4.196852|5.502631|6.087022|3.311949|5.408119|2.866307|2.339865|0.061357|2.117270|4.674469|4.194896|4.915390|5.083440|6.969641|6.474212|4.126176|5.949444|7.169073|3.116769|2.939594|3.050968|2.379559|0.093132|0.095337|0.091297|0.500000| |7.500032|9.239099|5.866421|5.022442|0.114453|8.186810|9.512829|14.073072|26.068825|4.055590|3.158736|2.713276|2.756196|3.293907|4.193167|5.438618|3.431769|4.157451|2.163843|1.893558|0.050021|1.712065|3.667578|3.533410|3.967425|4.360490|5.235951|4.606400|4.228124|6.978926|6.092475|2.787879|2.400682|2.357335|2.052779|0.159232|0.248221|0.161636|0.133851|0.500000| |2.960849|3.726709|4.883640|7.009813|0.230841|7.113875|3.863713|5.844438|4.733936|8.924286|17.727965|8.915281|5.669319|4.934057|5.641401|6.518550|3.132081|7.490984|3.649589|2.879256|0.079273|2.485972|5.660018|4.857887|5.421834|5.927744|7.814719|8.712315|4.617807|6.437834|10.282606|4.574253|4.953700|4.907729|3.648157|0.078996|0.073055|0.080225|0.149257|0.081870|0.500000| |2.362439|2.790873|3.325426|4.079357|0.114674|4.726366|2.890084|4.625084|3.644292|5.639298|8.856012|17.745316|9.023717|5.644679|4.964189|7.634984|3.336460|13.019542|5.986836|4.323406|0.122371|3.503833|8.125886|6.556122|7.244640|8.185022|10.993061|15.543470|3.244814|4.946829|6.644732|3.374043|3.693957|3.388572|3.107287|0.062224|0.059823|0.066392|0.100146|0.065810|0.213853|0.500000| |4.672021|6.272019|6.590613|6.999123|0.141286|8.503199|6.073123|8.617358|8.585526|8.920579|5.662412|4.965800|5.659681|8.946773|17.768225|12.582609|7.488198|7.499287|3.592774|2.936458|0.076319|2.478675|5.173578|4.960071|5.659218|6.821713|8.749471|7.181275|4.969297|7.499784|7.759232|3.435062|3.006680|2.749416|2.504749|0.106932|0.117023|0.133373|0.147832|0.143479|0.124285|0.107782|0.500000| |2.768211|3.010812|2.977779|3.030091|0.073055|4.003164|3.016545|5.077298|4.213225|3.611746|3.186454|3.417367|4.419041|5.901040|4.901682|17.019628|17.659097|7.647134|3.925695|3.612004|0.089666|3.012339|5.800375|6.256607|7.020226|9.813172|9.998977|7.056364|2.704049|4.564434|4.502126|2.269532|2.095562|1.907696|1.891015|0.067199|0.074876|0.082771|0.078241|0.082362|0.075084|0.082401|0.146257|0.500000| |3.658437|4.020185|3.943691|3.816443|0.088566|4.837663|3.662841|5.848476|5.409614|4.551034|3.722885|3.771951|4.728933|7.007501|6.699315|16.438093|17.564751|7.368251|3.539012|3.123856|0.080730|2.593976|5.200219|5.353467|5.896120|7.893384|8.572056|6.642871|3.528472|5.948370|5.636290|2.766246|2.457634|2.200714|2.174677|0.085800|0.096253|0.113312|0.090368|0.103157|0.086293|0.087844|0.226222|0.299932|0.500000| |3.266486|3.764810|3.654482|3.837670|0.088678|5.293622|4.099703|6.876858|5.576590|4.579963|3.756877|3.813849|4.792392|7.087425|6.725142|16.441488|17.570621|7.421991|3.844195|3.274682|0.081217|2.795889|5.570184|5.634672|6.645688|8.167982|10.266551|7.219161|3.100203|5.070031|5.069556|2.451793|2.243597|2.078459|1.970378|0.077296|0.088808|0.094643|0.102637|0.107116|0.086951|0.088731|0.223192|0.299797|0.298577|0.500000| |3.664166|3.833201|4.768735|4.073290|0.123647|4.345142|2.837820|4.293072|4.159697|3.675685|3.572124|3.039245|2.736300|2.774999|3.166238|4.299473|2.308535|4.216851|2.068134|1.848492|0.052341|1.631597|3.633815|3.405977|3.537062|4.068459|4.461169|4.600188|7.265349|13.094364|16.514824|17.600171|8.795735|6.889630|6.800780|0.112245|0.084600|0.102653|0.079880|0.075601|0.105041|0.079128|0.084746|0.057563|0.069589|0.062143|0.500000| |3.601173|3.811475|4.800451|4.170110|0.119461|4.325112|2.825003|4.266930|4.151352|4.170592|4.089860|3.599420|3.292646|3.326312|3.708393|5.114062|2.686563|5.049745|2.390728|2.134715|0.061027|1.839970|4.060439|3.838017|3.940574|4.722251|5.062905|5.218079|7.274365|12.950661|16.564252|17.614016|8.805338|5.484381|7.074815|0.103414|0.083076|0.106851|0.079698|0.075116|0.114036|0.092397|0.096971|0.066583|0.082076|0.070257|0.302258|0.500000| |2.798939|3.174824|4.063420|4.267442|0.134233|4.437621|2.736621|4.201683|3.727225|4.556039|5.369911|4.679084|3.778563|3.445512|3.705112|5.072082|2.530683|5.740725|2.730957|2.374796|0.068722|2.050925|4.657261|4.196013|4.341095|5.022206|5.618136|6.270834|4.970687|7.547167|13.186449|8.998683|17.523691|8.895828|8.901115|0.078589|0.067450|0.078948|0.086179|0.066929|0.169449|0.128582|0.090368|0.062862|0.073344|0.067162|0.174491|0.212980|0.500000| |2.939908|3.429001|4.416077|4.819590|0.176664|5.170051|3.082787|4.710476|4.077148|4.292720|4.712146|3.723984|3.042872|2.908839|3.318140|4.323788|2.242367|4.586405|2.303941|1.993798|0.056127|1.782640|4.071489|3.640174|3.880333|4.234387|4.962354|5.383081|5.048222|7.344171|12.930446|6.852624|8.754556|17.579119|5.478549|0.085207|0.071297|0.078192|0.101070|0.072628|0.165214|0.100308|0.084090|0.055617|0.064504|0.061931|0.171544|0.139677|0.212147|0.500000| |2.689507|2.940206|3.568203|3.543255|0.117248|3.995990|2.532094|3.947322|3.468100|3.215709|3.396863|2.894472|2.486983|2.405636|2.674835|3.706771|1.954260|3.888171|1.964461|1.750033|0.049699|1.576606|3.594765|3.272237|3.417615|3.755822|4.216995|4.542039|4.315307|6.957560|10.066528|6.792832|8.777466|17.523477|6.847872|0.080333|0.065599|0.072491|0.077451|0.063512|0.109076|0.079097|0.069745|0.049259|0.056782|0.053507|0.203280|0.139951|0.173380|0.301521|0.500000| 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|2.195633|2.350101|2.779860|2.795233|0.085743|3.174005|2.053880|3.260053|2.823063|2.856476|3.183588|2.998442|2.603211|2.408214|2.505424|3.771903|1.934084|4.256060|2.113634|1.930262|0.056613|1.717274|3.943125|3.600508|3.618954|4.102462|4.357275|4.889768|3.321132|5.595205|7.454044|5.530454|8.789099|6.912643|17.559250|0.063151|0.054277|0.062030|0.062510|0.052409|0.097351|0.086074|0.063903|0.049555|0.055886|0.051443|0.139527|0.143054|0.212371|0.140871|0.170620|0.207080|0.301837|0.500000| |2.443429|2.545448|2.990842|2.846056|0.086635|3.221491|2.116989|3.334335|2.982890|2.783805|2.934522|2.683584|2.394967|2.305279|2.461938|3.644337|1.914674|3.869410|1.922535|1.759329|0.050932|1.568349|3.552598|3.305650|3.344530|3.811963|4.043599|4.364093|3.764054|6.646328|8.266883|6.899960|8.759093|6.801977|17.526822|0.072133|0.059698|0.069149|0.062129|0.055572|0.088016|0.074145|0.064398|0.048941|0.056278|0.051083|0.201036|0.174179|0.173294|0.139359|0.202199|0.168149|0.301275|0.301929|0.500000| 1847.251300 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