Version2.1 2020-12-26T04:11:15Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 05-Dec-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 3698.4602406993 -1850.0694195 1-A 19600.7712 125 414 539 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0.7907 0.7823 0.8517 0.3843 0.4297 0.7324 0.4076 0.6239 0.3510 0.3084 0.0491 0.7041 0.0471 0.1327 0.0183 0.7552 0.7704 0.8142 0.4371 0.8560 0.7668 0.8249 0.7756 0.3853 0.8316 0.6474 0.6155 0.3390 0.3415 0.4560 0.3844 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 6 6 6 6 1 7 6 8 7 6 6 6 6 6 6 8 6 8 6 6 1 6 9 9 9 9 9 9 6 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 1.00783 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 1.00783 12.00000 18.99840 18.99840 18.99840 18.99840 18.99840 18.99840 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 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 1.00783 9483.4435 29583.9048 34638.7648 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 15.67 22.57 30.54 35.08 36.71 54.31 68.83 77.92 83.06 97.57 111.34 116.48 125.43 142.42 198.92 202.95 211.46 250.21 258.92 270.44 295.53 310.39 334.95 339.70 343.78 359.03 367.25 392.34 393.33 421.64 460.30 476.94 484.48 518.43 527.02 559.36 567.08 579.35 626.85 638.59 672.00 714.96 746.15 761.50 779.66 790.73 821.98 829.47 843.44 862.92 872.18 909.49 921.97 934.39 974.45 976.85 1012.24 1085.28 1102.65 1148.73 1164.43 1225.40 1239.06 1248.19 1255.45 1266.03 1289.84 1357.55 1370.88 1382.27 1416.55 1440.64 1451.84 1458.58 1489.12 1498.66 1507.16 1513.94 1547.05 1599.50 1607.15 1675.21 1688.70 1732.99 1761.31 1782.39 1799.71 1808.20 1816.94 1819.79 1844.39 1862.34 1865.26 1872.53 1881.93 1891.56 1925.33 1935.63 1979.75 1987.02 2025.53 2036.67 2044.43 2060.08 2068.49 2081.06 2103.79 2120.83 2135.57 2155.76 2175.70 2238.01 2238.90 2242.87 2251.73 2260.68 2278.89 2290.99 2298.40 2332.44 2336.84 2351.34 2352.14 2356.73 2359.26 2372.57 2372.82 2376.07 2385.18 2385.77 2395.93 2447.38 2580.89 2609.87 2628.07 2822.05 2865.93 4599.58 4608.15 4614.40 4623.54 4656.46 4680.76 4683.76 4693.00 4707.06 4716.84 4718.27 4724.29 4755.40 4768.40 4785.07 4798.50 4805.92 4857.30 4896.94 4906.53 5557.68 5596.02 0.450672 0.481623 0.482567 0.382704 -1849.618747 -1849.587797 -1849.586853 -1849.686716 3.349421D-04 MUNgauss RevisionA2.0 retrievium 26-Dec-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| 64.795532 118.545716 36.731578 65.587866 12 6 7 10 2 |36.858105| |12.624807|36.858105| |7.476498|14.185921|36.858105| |4.846660|7.651564|12.533921|36.858105| |4.152550|5.878851|8.967696|17.633329|0.500000| |4.516296|6.979970|7.832018|13.066838|0.258350|53.358707| |5.096667|7.792426|6.713751|7.608919|0.162420|19.228668|36.858105| |4.102152|5.411659|4.722115|5.289024|0.123714|11.493945|15.894459|73.516695| |7.866616|13.830934|8.107621|6.805343|0.144985|11.298499|13.789195|15.069503|53.358707| |3.940824|5.446983|7.453214|12.453241|0.249983|10.532222|5.573089|7.760105|6.908537|36.858105| |3.134475|3.998497|5.208882|7.558363|0.207818|7.527885|4.148555|6.211629|5.113585|13.812745|36.858105| |2.686819|3.255638|3.947630|5.008757|0.134456|5.614177|3.373901|5.286853|4.242628|7.937696|13.690945|36.858105| |2.695841|3.210857|3.717952|4.434934|0.111925|5.202087|3.310222|5.257890|4.249261|6.886713|7.967315|13.905723|36.858105| |3.158895|3.827087|4.313055|4.990622|0.116728|5.923330|3.906612|6.097084|5.121549|7.881569|6.836816|7.903885|13.621998|36.858105| |3.962455|5.225066|6.145693|7.500669|0.155924|8.314933|5.272153|7.641244|6.911456|13.647921|7.945077|6.891826|7.973280|13.782241|36.858105| |2.913158|3.355059|3.557642|3.844949|0.091735|4.826409|3.394277|5.499379|4.573626|5.186930|4.622200|5.301389|8.193230|14.238519|7.887938|73.516695| |3.175560|3.572494|3.562644|3.657229|0.085741|4.774777|3.574733|5.863699|4.996690|4.501699|3.790853|3.985687|5.253018|8.029919|6.714461|24.158977|36.858105| |2.299300|2.635171|2.950553|3.355080|0.086955|4.093674|2.701559|4.419397|3.511109|4.592160|5.206786|7.979129|13.772701|7.964898|5.225026|12.757426|4.699310|73.516695| |2.058497|2.347294|2.572958|2.948255|0.077196|3.764017|2.515107|4.226905|3.208067|3.834196|4.298857|6.020354|8.114775|5.869050|4.254984|10.185421|4.119277|25.192457|36.858105| |1.829338|2.031137|2.188783|2.419829|0.063841|3.107361|2.124919|3.606650|2.763029|2.996556|3.263940|4.220471|5.249841|4.320913|3.316711|8.197008|3.572349|14.596407|12.498577|36.858105| |1.779779|1.962378|2.132735|2.336413|0.062367|2.951755|2.006282|3.379221|2.631441|2.874798|3.189175|4.143753|4.923240|3.959497|3.109880|7.279242|3.217940|13.543618|8.936887|17.649729|0.500000| |1.628265|1.796815|1.913767|2.115166|0.056348|2.780256|1.918316|3.313707|2.474204|2.530315|2.737922|3.366649|3.885692|3.356188|2.736504|6.297878|2.943270|9.148085|7.407478|12.515864|0.249254|36.858105| |1.555098|1.720881|1.848189|2.060677|0.055778|2.704929|1.844908|3.186292|2.362641|2.443011|2.711696|3.329660|3.620415|3.045503|2.555598|5.455628|2.572886|8.169158|6.328161|8.142717|0.207384|14.450927|97.533100| |1.510285|1.642212|1.734482|1.880930|0.050181|2.470615|1.723947|2.983815|2.251563|2.207902|2.353740|2.815689|3.211939|2.872819|2.389921|5.498828|2.658483|7.306719|5.159248|8.228757|0.204175|14.450826|20.107607|97.533100| 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|6.366520|7.783051|12.927026|7.398292|0.193256|6.852332|4.423836|6.155629|6.988354|5.842057|4.738609|3.737605|3.467518|3.827095|4.928085|5.721153|3.151243|5.028003|2.429512|2.106671|0.058140|1.833641|4.005902|3.776089|4.043418|4.710355|5.406468|5.261039|36.858105| |6.888722|6.656148|8.013321|5.147306|0.135082|5.403802|3.735670|5.404844|6.121793|4.404529|3.727195|3.134744|3.002555|3.319588|4.050776|5.198476|2.933119|4.513524|2.195559|1.947859|0.054005|1.703642|3.706986|3.552030|3.750282|4.407591|4.877791|4.718198|15.932084|73.516695| |4.430031|5.342371|8.199491|7.033899|0.216763|6.333058|3.847763|5.525075|5.554633|6.061102|5.546325|4.229433|3.681542|3.806933|4.690982|5.545324|2.921851|5.311151|2.546987|2.191685|0.061208|1.902208|4.210839|3.895764|4.148688|4.801401|5.540459|5.632606|14.369869|15.325440|73.516695| |3.637978|3.979011|5.214692|4.623040|0.140509|4.701863|2.994171|4.488199|4.327936|4.366305|4.333174|3.634619|3.208191|3.211814|3.669920|4.859233|2.553365|4.854929|2.334869|2.061735|0.058579|1.795896|3.997543|3.722797|3.870462|4.512227|4.982969|5.185782|8.102669|12.853605|23.776316|36.858105| |2.882418|3.197779|4.057375|4.036964|0.128404|4.257980|2.666492|4.091945|3.691921|4.004632|4.393865|3.781145|3.186860|3.017891|3.309892|4.546842|2.331478|4.907044|2.380721|2.101731|0.060446|1.840681|4.168012|3.801898|3.929053|4.500642|4.985846|5.433753|5.241932|8.208223|14.158036|12.515604|36.858105| |2.719964|3.057163|3.824096|3.968767|0.134537|4.340102|2.680709|4.149874|3.618575|3.709198|4.086663|3.423611|2.848905|2.701590|2.998583|4.083778|2.115899|4.396059|2.199147|1.934426|0.055079|1.728173|3.953046|3.558353|3.728627|4.113706|4.676944|5.121557|4.579590|7.052809|11.553471|7.533687|12.446051|36.858105| |2.468186|2.626593|3.147267|3.069337|0.093675|3.412088|2.210792|3.467858|3.086315|3.097040|3.361083|3.095986|2.713972|2.562046|2.711008|3.997233|2.064102|4.365708|2.141232|1.945352|0.056683|1.716939|3.898325|3.598380|3.635579|4.181601|4.447494|4.876713|3.941309|6.716925|9.066937|7.643131|12.437568|7.542412|36.858105| |17.641369|8.881431|6.647548|4.420681|0.111532|5.517405|4.359150|6.391202|8.177299|3.550018|2.932412|2.508367|2.467097|2.800631|3.428876|4.568376|2.731455|3.776908|1.908465|1.706309|0.046468|1.527151|3.307851|3.197484|3.434423|3.903628|4.385284|4.099469|6.477200|13.489736|8.072074|3.835470|2.991371|2.857486|2.574296|0.500000| |17.583155|8.903269|5.597583|4.121709|0.099081|5.635411|4.992920|7.546024|10.559153|3.440183|2.782541|2.430626|2.466324|2.891051|3.538825|4.857254|3.047097|3.795262|1.941602|1.737890|0.046693|1.562236|3.348464|3.271765|3.559627|4.029388|4.562892|4.117931|4.708465|8.818409|6.346456|3.017735|2.484269|2.380401|2.165462|0.300414|0.500000| |17.630480|8.886087|6.568097|4.417910|0.105331|5.387048|4.306761|6.320356|8.296242|3.870344|3.105411|2.723074|2.785014|3.299045|4.052265|5.504890|3.412818|4.253418|2.115340|1.894458|0.051392|1.671080|3.567844|3.504083|3.753948|4.411800|4.876394|4.435545|6.272183|13.163507|7.795231|3.720835|2.908141|2.655963|2.527208|0.304775|0.300170|0.500000| |3.656677|5.115602|5.682983|9.027493|0.218827|26.022539|9.670098|13.941498|8.170684|6.934871|5.558157|4.219325|3.836334|4.196967|5.502662|6.087103|3.312044|5.408314|2.866385|2.339929|0.061358|2.117303|4.674408|4.194986|4.915522|5.083673|6.969964|6.474162|4.126185|5.949471|7.169030|3.116750|2.939567|3.050995|2.379537|0.093133|0.095336|0.091297|0.500000| |7.499994|9.239012|5.866400|5.022471|0.114451|8.186760|9.512803|14.072971|26.068825|4.055755|3.158845|2.713384|2.756336|3.294134|4.193457|5.439042|3.432145|4.157655|2.163964|1.893680|0.050024|1.712157|3.667680|3.533633|3.967645|4.360881|5.236381|4.606506|4.228095|6.978900|6.092412|2.787855|2.400659|2.357256|2.052767|0.159240|0.248222|0.161625|0.133852|0.500000| |2.960777|3.726645|4.883426|7.009791|0.230838|7.114235|3.863904|5.844826|4.734009|8.924300|17.727944|8.915280|5.669330|4.934075|5.641396|6.518568|3.132111|7.490953|3.649528|2.879197|0.079271|2.485933|5.659836|4.857794|5.421877|5.927695|7.814835|8.711758|4.617402|6.437273|10.281557|4.573754|4.953288|4.908114|3.647853|0.078991|0.073054|0.080225|0.149272|0.081871|0.500000| |2.362417|2.790861|3.325348|4.079359|0.114674|4.726492|2.890236|4.625456|3.644375|5.639307|8.856016|17.745351|9.023709|5.644671|4.964187|7.634952|3.336468|13.019280|5.986627|4.323177|0.122361|3.503742|8.125646|6.555864|7.244717|8.184661|10.993210|15.542115|3.244631|4.946423|6.644588|3.373883|3.694009|3.388992|3.107213|0.062221|0.059824|0.066392|0.100153|0.065812|0.213856|0.500000| |4.672456|6.272481|6.590960|6.999046|0.141285|8.502475|6.073218|8.617697|8.585869|8.920507|5.662415|4.965793|5.659663|8.946836|17.768187|12.582825|7.488459|7.499302|3.592752|2.936519|0.076321|2.478677|5.173479|4.960161|5.659129|6.822032|8.749476|7.180955|4.969603|7.499932|7.760061|3.435357|3.006972|2.749661|2.504945|0.106937|0.117039|0.133384|0.147826|0.143492|0.124284|0.107782|0.500000| 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|3.601273|3.811529|4.800433|4.170013|0.119456|4.325045|2.825005|4.266941|4.151394|4.170474|4.089391|3.599056|3.292514|3.326362|3.708512|5.114282|2.686679|5.049559|2.390625|2.134653|0.061025|1.839916|4.060287|3.837920|3.940474|4.722187|5.062811|5.217639|7.274324|12.950670|16.564131|17.614023|8.805334|5.484396|7.074805|0.103407|0.083078|0.106866|0.079696|0.075117|0.114017|0.092386|0.096979|0.066585|0.082080|0.070260|0.302259|0.500000| |2.798968|3.174850|4.063430|4.267406|0.134224|4.437544|2.736618|4.201684|3.727255|4.556322|5.369840|4.679304|3.778995|3.445974|3.705555|5.072781|2.530970|5.741350|2.731106|2.374936|0.068726|2.051008|4.657380|4.196173|4.341274|5.022573|5.618462|6.270778|4.970702|7.547193|13.186482|8.998698|17.523713|8.895835|8.901080|0.078583|0.067451|0.078956|0.086177|0.066930|0.169418|0.128582|0.090379|0.062868|0.073352|0.067169|0.174492|0.212979|0.500000| |2.939764|3.428907|4.416102|4.819886|0.176674|5.170163|3.082734|4.710350|4.077058|4.293325|4.712991|3.724616|3.043320|2.909220|3.318545|4.324281|2.242570|4.587009|2.304162|1.993970|0.056132|1.782769|4.071741|3.640408|3.880627|4.234762|4.962826|5.383423|5.048285|7.344262|12.930591|6.852685|8.754568|17.579105|5.478558|0.085197|0.071292|0.078195|0.101072|0.072625|0.165244|0.100325|0.084098|0.055622|0.064509|0.061937|0.171547|0.139678|0.212148|0.500000| |2.689340|2.940109|3.568199|3.543399|0.117254|3.996070|2.532049|3.947212|3.468007|3.215973|3.397169|2.894752|2.487216|2.405847|2.675051|3.707077|1.954383|3.888517|1.964588|1.750138|0.049702|1.576689|3.594936|3.272386|3.417803|3.756051|4.217273|4.542213|4.315324|6.957607|10.066537|6.792857|8.777472|17.523479|6.847911|0.080322|0.065593|0.072492|0.077452|0.063508|0.109085|0.079105|0.069750|0.049262|0.056786|0.053511|0.203282|0.139952|0.173380|0.301521|0.500000| 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