Version2.2 2021-02-21T04:44:06Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 25-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCc1cccc2c1[nH]cc2C(=O)COC(=O)CNC(=O)c3ccc(c(c3)C)C C06151696 RHF 6-31G(d) (6D,7F) CCc1cccc2c1[nH]cc2C(=O)COC(=O)CNC(=O)c3ccc(c(c3)C)C C01[X(C23H24N2O4)] 153 C1 483 CCc1cccc2c1[nH]cc2C(=O)COC(=O)CNC(=O)c1ccc(c(c1)C)C CCc1cccc2c1[nH]cc2C(=O)COC(=O)CNC(=O)c1ccc(c(c1)C)C CCc1cccc2c1[nH]cc2C(=O)COC(=O)CNC(=O)c3ccc(C)c(C)c3 InChIKey=IAMUHKVNURDIPG-UHFFFAOYSA-N InChI=1S/C23H24N2O4/c1-4-16-6-5-7-18-19(11-24-22(16)18)20(26)13-29-21(27)12-25-23(28)17-9-8-14(2)15(3)10-17/h5-11,24H,4,12-13H2,1-3H3,(H,25,28) InChI=1/C23H24N2O4/c1-4-16-6-5-7-18-19(11-24-22(16)18)20(26)13-29-21(27)12-25-23(28)17-9-8-14(2)15(3)10-17/h5-11,24H,4,12-13H2,1-3H3,(H,25,28)/f/h25H CCc1cccc2c1[nH]cc2C(=O)COC(=O)CNC(=O)c3ccc(c(c3)C)C C01[X(C23H24N2O4)] 153 C01 483 CCc1cccc2c1[nH]cc2C(=O)COC(=O)CNC(=O)c1ccc(c(c1)C)C CC[C]1[CH][CH][CH][C]2[C]1N[CH][C]2C(=O)COC(=O)CNC(=O)[C]1[CH][CH][C]([C]([CH]1)C)C CC[C]1[CH][CH][CH][C]2[C]([CH]N[C]12)C(=O)COC(=O)CNC(=O)[C]3[CH][CH][C](C)[C](C)[CH]3 InChIKey=IAMUHKVNURDIPG-UHFFFAOYSA-N InChI=1S/C23H24N2O4/c1-4-16-6-5-7-18-19(11-24-22(16)18)20(26)13-29-21(27)12-25-23(28)17-9-8-14(2)15(3)10-17/h5-11,24H,4,12-13H2,1-3H3,(H,25,28) InChI=1/C23H24N2O4/c1-4-16-6-5-7-18-19(11-24-22(16)18)20(26)13-29-21(27)12-25-23(28)17-9-8-14(2)15(3)10-17/h5-11,24H,4,12-13H2,1-3H3,(H,25,28)/f/h25H 2401.8866378261 -1293.3590572 1-A 28814.0851 104 379 483 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.62459 -20.56847 -20.55330 -20.51740 -15.62974 -15.58096 -11.39542 -11.34415 -11.33903 -11.30760 -11.30189 -11.27777 -11.27132 -11.24457 -11.24233 -11.24097 -11.23910 -11.23786 -11.23643 -11.23536 -11.23417 -11.23043 -11.22913 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43 44 45 46 47 48 49 50 51 52 53 6 6 6 6 6 6 6 6 7 1 6 6 6 8 6 8 6 8 6 7 6 8 6 6 6 6 6 6 6 6 1 1 1 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 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 15.99491 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 2614.9426 49472.9501 51705.8507 1.00000 0.00187 0.00198 -0.00189 0.99995 0.00930 -0.00197 -0.00930 0.99995 1 0.03312 0.00175 0.00168 0.69016 0.03648 0.03490 12.59 13.68 30.16 38.85 56.77 84.02 94.89 104.64 106.89 113.61 149.08 182.07 186.85 202.00 235.81 239.55 260.63 266.85 297.78 314.86 325.60 342.71 417.09 426.82 434.91 455.98 469.89 480.51 519.99 530.22 597.14 648.79 676.37 683.19 708.65 755.80 776.05 808.76 827.00 849.44 859.17 900.63 904.70 936.61 940.21 965.90 985.93 1027.85 1055.93 1074.05 1120.89 1159.62 1208.43 1222.15 1226.05 1227.78 1301.01 1311.36 1335.76 1353.70 1403.83 1420.42 1472.10 1486.95 1489.39 1504.76 1551.81 1556.00 1557.92 1575.03 1597.28 1598.09 1600.35 1624.22 1645.04 1666.97 1685.99 1702.40 1706.89 1717.50 1741.96 1775.34 1787.54 1811.80 1828.51 1863.35 1879.38 1908.40 1936.97 1953.05 1957.94 1967.13 1986.41 1994.39 2022.65 2034.65 2046.66 2079.57 2087.16 2142.21 2156.59 2227.52 2246.30 2248.77 2258.41 2265.98 2277.46 2286.49 2296.29 2339.31 2355.37 2356.79 2357.83 2359.14 2360.44 2361.59 2372.23 2381.89 2407.24 2410.47 2465.35 2468.59 2545.03 2581.86 2609.55 2620.26 2782.45 2864.07 2878.89 4587.91 4604.71 4610.73 4610.80 4662.79 4666.26 4675.29 4677.83 4682.30 4699.77 4718.09 4723.85 4725.85 4731.39 4746.00 4821.36 4831.66 4855.55 4864.72 4892.17 4926.08 4946.27 5613.77 5641.70 0.463734 0.490297 0.491241 0.401266 -1292.895323 -1292.868760 -1292.867816 -1292.957791 3.017776D-04 MUNgauss RevisionA2.1 retrievium 21-Feb-2021 DUDE CCc1cccc2c1[nH]cc2C(=O)COC(=O)CNC(=O)c3ccc(c(c3)C)C C06151696 RHF 6-31G(d) (6D,10F) C1 392.173607 |X|Y|Z| 38.813838 164.478305 15.950236 46.696835 22 6 7 8 19 2 1 |36.858105| |12.414484|36.858105| |7.482025|12.593246|36.858105| |5.493012|7.521648|13.834489|36.858105| |4.066846|4.968871|7.821538|13.564586|36.858105| |3.694956|4.362987|6.675482|7.867047|13.878474|36.858105| |4.163389|4.948906|7.739827|6.895851|8.013177|13.607755|36.858105| |5.743356|7.472158|13.610041|8.112294|6.978443|7.895386|13.655851|36.858105| |5.304646|6.176500|7.581972|5.171936|4.655766|5.351765|8.511538|13.782169|53.358707| |5.830886|6.528300|6.658805|4.551596|3.941887|4.265146|5.956468|8.977898|26.119848|0.500000| |3.919595|4.328413|5.293156|4.198970|4.180441|5.239755|8.465239|8.531770|19.169337|0.253877|36.858105| |3.533930|3.961206|5.242239|4.558586|5.020821|7.264445|13.142667|8.347194|11.650855|0.166635|13.989573|36.858105| |2.796602|3.046239|3.807100|3.568356|4.100872|5.777842|7.313397|5.137363|7.101801|0.116153|7.509873|12.970165|36.858105| |2.563824|2.794604|3.507799|3.484249|4.230334|6.065614|6.401884|4.434653|5.693802|0.095976|5.286942|8.147018|15.967670|73.516695| |2.475946|2.630612|3.092028|2.847794|3.113613|3.974842|4.850290|3.983478|6.012405|0.105005|6.394227|7.499674|12.505088|14.273880|36.858105| |2.117885|2.234244|2.590406|2.466777|2.735840|3.405753|3.818618|3.167812|4.567697|0.082224|4.366462|5.105100|7.984085|12.936881|13.540178|73.516695| |1.910481|1.992090|2.246490|2.129896|2.310498|2.768731|3.078584|2.680746|3.932548|0.073034|3.633120|3.928774|5.264631|8.606972|8.191807|25.710678|36.858105| |1.915495|1.983040|2.197092|2.048320|2.174729|2.564569|2.909723|2.619580|3.961225|0.074963|3.658776|3.718344|4.605469|7.173711|7.211001|15.277074|15.995076|73.516695| |1.686954|1.754958|1.967254|1.903769|2.079578|2.445708|2.610165|2.282547|3.255873|0.061038|2.874367|3.141537|4.057530|7.245054|5.217378|14.520074|12.634216|14.137653|36.858105| |1.543688|1.592273|1.752165|1.687720|1.813312|2.085815|2.229009|2.004404|2.886831|0.055127|2.496823|2.631742|3.202094|5.595450|4.030394|9.497940|7.929933|12.591666|13.259940|53.358707| |1.398211|1.440430|1.575957|1.532732|1.646536|1.867591|1.960480|1.774208|2.523281|0.048464|2.134134|2.252097|2.678417|4.788915|3.182404|7.151371|5.172340|8.389845|7.864228|19.164481|36.858105| |1.363615|1.409493|1.549863|1.523750|1.651249|1.870205|1.931414|1.734121|2.430626|0.046479|2.040148|2.187609|2.613370|4.803478|2.995658|6.770687|4.547935|7.046464|7.006637|11.620840|15.828787|73.516695| |1.295800|1.327330|1.433529|1.388941|1.474438|1.649687|1.735915|1.598942|2.287000|0.044458|1.907672|1.972686|2.273994|4.010042|2.671094|5.650954|3.961278|6.976241|5.049397|10.674558|12.705368|14.309212|36.858105| |1.305159|1.327516|1.422532|1.366809|1.437437|1.602654|1.704254|1.587700|2.296775|0.044991|1.913509|1.944035|2.206543|3.817948|2.621473|5.369750|3.787495|7.105390|4.392685|8.921302|7.495746|9.400728|13.755043|36.858105| |1.207736|1.224539|1.300347|1.249858|1.305487|1.439970|1.526290|1.437461|2.077376|0.041023|1.706504|1.718689|1.912630|3.308758|2.225402|4.423843|2.994139|5.649071|3.334332|6.060126|5.014953|7.135199|7.948888|13.751600|36.858105| |1.122392|1.141231|1.210456|1.170610|1.224148|1.342357|1.409749|1.328103|1.903255|0.037596|1.549848|1.569370|1.739381|3.041431|1.984464|3.938517|2.597461|4.778233|2.931552|5.098079|4.435332|6.769045|6.810043|7.878177|13.739476|36.858105| |1.115915|1.140630|1.216765|1.184114|1.246540|1.369380|1.427053|1.334117|1.896661|0.037261|1.545867|1.583678|1.771288|3.135524|2.004745|4.044340|2.650313|4.734234|3.104782|5.369113|5.056145|8.079921|7.857266|6.827936|7.927909|13.585429|36.858105| |1.191974|1.222961|1.315664|1.282591|1.360353|1.507661|1.570123|1.452342|2.060459|0.040182|1.695928|1.755913|1.998608|3.560996|2.282257|4.735137|3.160064|5.508875|3.913906|7.100754|7.704839|12.029255|13.697296|7.968998|6.938446|7.935177|13.766054|36.858105| |1.033114|1.057407|1.124851|1.100247|1.157458|1.262069|1.304862|1.223399|1.727517|0.034000|1.394380|1.431003|1.586890|2.828706|1.762339|3.515706|2.241226|3.965214|2.589116|4.220987|3.829763|6.597172|5.010322|4.428709|5.014479|7.509376|12.602142|7.595353|36.858105| |1.044042|1.058429|1.114414|1.077722|1.120466|1.218473|1.277354|1.213683|1.738093|0.034543|1.400583|1.408974|1.539407|2.687524|1.733594|3.372476|2.174894|4.020287|2.385117|3.949597|3.281267|5.220126|4.422200|5.018265|7.588517|12.610622|7.514295|5.019645|6.440277|36.858105| |17.567027|8.783431|6.777924|5.700860|4.240411|3.722453|3.982757|5.130842|6.109833|0.128875|3.515467|3.319149|2.687870|4.473230|2.357223|3.637687|1.841592|3.253319|1.642669|2.042524|1.365901|2.380255|1.263981|1.269269|1.174765|1.094348|1.090517|1.165405|1.011746|1.018239|0.500000| |17.545355|8.771190|5.470479|4.339646|3.355390|3.073398|3.409131|4.457647|5.917954|0.137020|3.355507|3.005214|2.449129|4.008134|2.220577|3.416327|1.757768|3.155492|1.561738|1.964592|1.313667|2.273872|1.226540|1.239563|1.153970|1.074540|1.065513|1.132304|0.989022|1.004420|0.301046|0.500000| |17.545749|8.727953|6.762013|4.883307|3.871056|3.724196|4.405852|6.109829|8.448215|0.196384|4.505755|3.895056|3.035739|4.842547|2.715630|4.065249|2.062677|3.703420|1.799591|2.240731|1.480075|2.551699|1.370612|1.387329|1.279845|1.182441|1.171448|1.252885|1.078945|1.097279|0.302487|0.301298|0.500000| |8.829664|17.502514|8.888300|5.735045|4.218672|3.926913|4.630935|6.915673|9.011851|0.214174|4.530739|3.937508|3.025900|4.847970|2.673417|4.003358|2.023818|3.620487|1.770350|2.196871|1.455802|2.519484|1.346120|1.350606|1.247497|1.161087|1.157680|1.239157|1.071959|1.077697|0.172961|0.213431|0.208435|0.500000| |8.862329|17.564311|8.954169|7.219019|4.724326|3.940696|4.166835|5.611047|6.343161|0.134045|3.542832|3.360224|2.691364|4.493564|2.337553|3.604374|1.818957|3.205568|1.624560|2.013998|1.349744|2.359139|1.247271|1.243598|1.151852|1.079290|1.081277|1.156489|1.007582|1.004206|0.211926|0.212806|0.172757|0.305263|0.500000| |5.299952|6.981858|8.990971|17.697255|8.893432|5.634291|4.962783|5.713868|5.633838|0.106467|3.428381|3.625917|2.973217|5.219491|2.453096|3.853379|1.901806|3.263930|1.721912|2.098812|1.412658|2.502182|1.288744|1.268965|1.167450|1.098125|1.110598|1.197286|1.037005|1.015891|0.160063|0.121275|0.123887|0.146298|0.219314|0.500000| |3.469134|4.075339|5.616335|8.892752|17.717093|8.977335|5.672107|5.006949|5.018969|0.089647|3.411892|4.038562|3.537910|6.725187|2.762406|4.454072|2.137897|3.557172|1.963219|2.338432|1.576872|2.834183|1.413615|1.371523|1.249351|1.178104|1.204338|1.313034|1.124223|1.080408|0.102599|0.082066|0.090910|0.097665|0.112835|0.216587|0.500000| |3.076505|3.502987|4.852662|5.601810|8.907030|17.771269|8.857201|5.622915|5.908062|0.099000|4.551412|6.457861|6.100813|13.090612|4.104889|6.527142|2.928845|4.702949|2.630874|3.003353|1.981446|3.566485|1.729748|1.663235|1.486083|1.388653|1.426541|1.581698|1.315010|1.254317|0.086673|0.073027|0.086734|0.089634|0.089888|0.123861|0.214508|0.500000| |3.461419|3.686916|4.182762|3.417934|3.385031|4.075028|5.762507|5.881573|12.328856|0.215534|17.785039|8.629516|6.437807|8.189874|6.725748|8.007616|3.911216|7.350165|3.005308|3.610372|2.237450|3.742280|2.014289|2.045940|1.821319|1.638737|1.621211|1.775024|1.451793|1.478673|0.086081|0.085209|0.111231|0.109673|0.085682|0.080510|0.079565|0.102853|0.500000| |2.552481|2.637948|3.044164|2.759936|2.951267|3.673557|4.534096|3.906031|6.111904|0.108804|6.495197|6.784765|8.855687|11.018102|17.599849|16.553923|7.284489|12.894401|4.753342|5.289439|3.068199|5.054485|2.630321|2.646538|2.254638|1.987091|1.978973|2.231168|1.731285|1.742840|0.067433|0.063652|0.079328|0.074331|0.064530|0.066399|0.072628|0.102829|0.204114|0.500000| |2.446484|2.637026|3.045730|2.761690|2.952557|3.674023|4.534405|3.907067|6.115348|0.108922|6.503730|6.787808|8.854721|11.012716|17.599477|16.553016|7.286550|12.890805|4.763019|5.264694|3.073040|5.085469|2.629420|2.597543|2.223706|1.985918|1.998842|2.259428|1.759972|1.741519|0.063752|0.061544|0.074175|0.076120|0.065165|0.066453|0.072665|0.102827|0.204622|0.302405|0.500000| |1.651143|1.737467|1.955362|1.908397|2.099497|2.468020|2.596860|2.256449|3.178344|0.059427|2.780105|3.080094|3.980105|7.333029|4.848603|13.026301|8.992933|11.060682|17.560648|12.346909|6.993952|12.523058|4.616466|3.879373|3.052062|2.776063|3.013022|3.806947|2.573158|2.279948|0.044664|0.042479|0.048509|0.048732|0.044943|0.048015|0.055376|0.074466|0.079534|0.116855|0.127340|0.500000| |1.686018|1.742497|1.963030|1.918169|2.114318|2.489053|2.614114|2.265861|3.185178|0.059472|2.786114|3.098579|4.021495|7.455869|4.876440|13.243693|8.977127|10.916475|17.592484|12.397265|6.859158|12.125702|4.560619|3.983988|3.093068|2.751188|2.922098|3.646202|2.471831|2.262828|0.045993|0.043216|0.049944|0.048353|0.044866|0.048237|0.055795|0.075288|0.079504|0.126789|0.117593|0.304565|0.500000| |1.564352|1.609593|1.757677|1.675663|1.781327|2.041777|2.213307|2.016349|2.949242|0.056753|2.558693|2.634438|3.142819|5.332186|4.060419|9.028714|7.776121|14.946064|9.146696|26.092087|9.289394|10.873659|7.336782|7.258721|4.843782|3.881033|3.889712|4.875595|3.025385|3.017005|0.041999|0.040763|0.046536|0.045613|0.041416|0.042525|0.046605|0.059231|0.076988|0.111305|0.111544|0.190947|0.185340|0.500000| 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