Version2.4 2021-04-30T06:01:57Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 03-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H]1CCC[C@](C1)(C(=O)[O-])NC(=O)NCCCOC C41036082 RHF 6-31G(d) (6D,7F) C[C@@H]1CCC[C@](C1)(C(=O)[O-])NC(=O)NCCCOC C01[X(C13H23N2O4)] 120 C1 331 COCCCNC(=O)N[C@]1(CCC[C@H](C1)C)C(=O)[O-] COCCCNC(=O)N[C@]1(CCC[C@H](C1)C)C(=O)[O-] COCCCNC(=O)N[C@]1(CCC[C@@H](C)C1)C([O-])=O InChIKey=SWDNKUNOTGBCKS-MFKMUULPSA-M InChI=1S/C13H24N2O4/c1-10-5-3-6-13(9-10,11(16)17)15-12(18)14-7-4-8-19-2/h10H,3-9H2,1-2H3,(H,16,17)(H2,14,15,18)/p-1/t10-,13+/m1/s1 InChI=1/C13H24N2O4/c1-10-5-3-6-13(9-10,11(16)17)15-12(18)14-7-4-8-19-2/h10H,3-9H2,1-2H3,(H,16,17)(H2,14,15,18)/p-1/t10-,13+/m1/s1/fC13H23N2O4/h14-15H/q-1 C[C@@H]1CCC[C@](C1)(C(=O)[O-])NC(=O)NCCCOC C01[X(C13H23N2O4)] 120 C01 331 COCCCNC(=O)N[C@]1(CCC[C@H](C1)C)C(=O)[O-] COCCCNC(=O)N[C@]1(CCC[C@H](C1)C)[C]([O])[O] COCCCNC(=O)N[C@]1(CCC[C@@H](C)C1)[C]([O])[O] InChIKey=NRHIEYACJYLRLQ-MFKMUULPSA-N 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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 6 6 1 6 6 6 6 6 6 8 8 7 6 8 7 6 6 6 8 6 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 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 15.99491 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 2210.7284 12498.2477 13551.5397 0.99996 0.00630 0.00603 -0.00613 0.99962 -0.02689 -0.00619 0.02685 0.99962 1 0.03918 0.00693 0.00639 0.81636 0.14440 0.13318 29.54 58.33 73.70 76.74 109.25 123.35 157.11 161.30 196.20 202.02 237.05 301.10 319.32 329.87 349.48 354.14 377.76 391.07 461.97 485.36 546.58 590.89 599.49 630.44 649.89 745.12 759.99 785.35 854.60 915.89 1037.67 1078.80 1153.50 1165.74 1190.16 1211.98 1254.20 1331.22 1342.45 1358.72 1369.16 1378.13 1426.76 1481.71 1505.38 1541.30 1553.05 1574.61 1585.27 1614.10 1633.82 1661.04 1712.77 1721.75 1736.71 1787.52 1798.13 1838.65 1860.33 1872.25 1876.10 1912.56 1923.48 1945.28 1952.95 1974.72 2033.52 2046.30 2066.99 2069.71 2075.75 2119.20 2142.53 2170.05 2184.01 2200.08 2203.54 2227.84 2233.82 2258.74 2288.14 2344.39 2353.68 2355.06 2356.72 2366.88 2368.35 2370.24 2378.39 2385.80 2387.84 2395.15 2424.45 2437.42 2479.67 2714.33 2818.86 4516.76 4533.22 4546.58 4558.60 4561.64 4573.80 4574.80 4583.42 4589.85 4592.13 4612.03 4625.56 4654.26 4682.06 4689.10 4698.14 4704.41 4719.97 4727.13 4754.40 4767.42 5395.20 5487.81 0.392116 0.411259 0.412204 0.342668 -913.695335 -913.676191 -913.675247 -913.744783 2.332249D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE C[C@@H]1CCC[C@](C1)(C(=O)[O-])NC(=O)NCCCOC C41036082 RHF 6-31G(d) (6D,10F) C1 271.165782 |X|Y|Z| 31.812079 21.080101 82.679057 38.131751 6 6 6 |36.858105| |12.422250|36.858105| |9.003531|17.462676|0.500000| |7.487085|12.391743|0.248451|36.858105| |5.917118|7.477017|0.153321|12.451231|36.858105| |4.931540|6.405102|0.136708|7.580479|12.463658|36.858105| |5.676128|7.269320|0.151554|6.327492|7.413437|12.360478|36.858105| |7.361432|12.345761|0.249406|7.524137|6.479571|7.593368|12.386201|36.858105| |3.954002|4.789189|0.113807|4.355890|4.886604|7.631608|12.092045|7.414800|36.858105| |3.538705|4.463469|0.112286|4.153544|4.378763|6.388996|8.006610|6.660871|15.532264|73.516695| |3.455379|3.861949|0.093036|3.554990|4.077494|5.811937|7.982455|5.335941|15.342292|15.205883|73.516695| |5.810165|5.892975|0.125175|5.110182|6.230674|7.853829|12.853147|7.531737|7.637067|9.396972|12.925877|53.358707| |5.237853|4.889812|0.111701|3.995121|4.382552|5.091503|7.674321|6.156630|6.229838|8.132863|11.742348|18.736424|36.858105| |5.832292|5.117038|0.121154|3.886463|3.933768|4.300697|6.227402|6.207275|5.129585|7.309480|9.035613|11.308685|15.824781|73.516695| |3.839702|3.633377|0.086650|3.180826|3.568234|4.160722|5.490146|4.372391|5.285753|7.091499|11.576388|11.242500|13.774238|14.933168|53.358707| |3.271569|3.052740|0.075795|2.652654|2.850411|3.206514|4.056607|3.570236|4.081922|5.910055|8.630697|7.131707|7.893940|12.535888|17.924464|36.858105| |2.648310|2.501419|0.062867|2.261756|2.462591|2.747895|3.256395|2.845704|3.368525|5.030556|7.236573|5.472977|5.118895|8.077137|10.629724|12.480860|36.858105| |2.307483|2.176132|0.055913|1.964829|2.087944|2.286206|2.665245|2.433671|2.765396|4.297258|5.705736|4.258695|3.864245|6.604306|6.838214|7.549070|12.549630|36.858105| |2.012322|1.912670|0.049346|1.763844|1.886642|2.053606|2.320926|2.110591|2.418621|3.814780|4.968617|3.643201|3.133698|5.281085|5.378811|5.090211|7.999658|13.596638|73.516695| |1.804554|1.717525|0.044863|1.585342|1.672983|1.802298|2.019056|1.876094|2.100589|3.381162|4.217538|3.096099|2.624780|4.545592|4.272529|3.920319|5.209422|8.146241|24.416010|36.858105| |17.616865|8.716714|0.174022|6.730387|6.427478|5.302503|6.029014|6.547266|4.081540|6.231440|6.543327|9.687132|6.118935|11.280971|6.007178|3.610319|2.914935|2.480923|3.843566|1.913721|0.500000| |17.584647|8.785630|0.214597|5.464442|4.571238|4.179355|5.129785|6.789199|3.814547|6.084253|6.042006|7.341077|5.481890|12.241019|5.413253|3.521713|2.780241|2.453840|3.745874|1.897165|0.304308|0.500000| |17.474933|8.799574|0.218225|6.846457|5.221088|4.143388|4.398180|5.416429|3.269724|5.355031|5.162618|6.067569|4.077064|7.924482|4.350364|2.802457|2.339860|2.075469|3.263537|1.663840|0.300407|0.300262|0.500000| |7.082743|8.786546|0.209753|17.481790|8.791652|5.499084|4.748718|5.476268|3.505292|5.967078|5.313142|5.744344|3.464825|6.106558|3.854937|2.414555|2.086873|1.834511|2.948116|1.500628|0.175620|0.142819|0.212994|0.500000| |5.509857|8.848464|0.224313|17.482202|8.903743|6.904953|5.629105|6.754522|4.260748|7.710553|6.066881|5.876035|3.483569|6.037447|3.888507|2.423856|2.092712|1.836459|2.949651|1.500630|0.137000|0.123554|0.143945|0.302972|0.500000| |6.443744|6.716601|0.137665|8.815848|17.547359|8.837687|6.679525|5.713816|4.438505|6.803160|6.978878|9.335526|4.773281|7.506279|5.272776|3.049628|2.629056|2.206826|3.537282|1.753348|0.222365|0.135502|0.157617|0.212310|0.173884|0.500000| |4.564547|5.465704|0.124233|8.831413|17.481815|8.839296|5.440350|4.843667|4.100290|6.798349|6.277910|6.466996|3.563511|5.730670|4.157745|2.498905|2.219540|1.902581|3.102405|1.556958|0.135122|0.102271|0.119523|0.212314|0.216137|0.303224|0.500000| |4.084880|4.789332|0.107420|5.500857|8.804565|17.491470|8.817136|5.515580|6.964791|10.020160|10.762504|10.010303|4.861757|7.014367|5.823849|3.242929|2.862114|2.345913|3.791778|1.855210|0.126430|0.099014|0.098003|0.123015|0.141317|0.212756|0.213023|0.500000| |4.211346|5.702352|0.131839|6.888451|8.852633|17.568370|8.950708|6.866625|7.363065|13.025720|9.517204|7.753752|4.178274|6.552544|4.811991|2.844651|2.475910|2.102228|3.383406|1.688316|0.118840|0.101923|0.101644|0.140744|0.206213|0.173621|0.213943|0.303865|0.500000| |5.472664|8.872380|0.226158|6.767284|5.686406|6.905965|9.091704|17.595966|7.300739|14.093755|8.938906|7.629706|4.763659|8.465241|5.023972|3.116282|2.561996|2.228900|3.480125|1.756864|0.135134|0.142742|0.123675|0.138866|0.198202|0.132112|0.126811|0.141476|0.204860|0.500000| |6.940300|8.813282|0.211609|5.495753|4.864415|5.518549|8.816047|17.615655|6.639282|10.519419|9.226011|9.422074|6.818045|13.966499|6.384478|3.977641|3.055196|2.637548|3.987503|1.997537|0.169342|0.209482|0.141705|0.123144|0.138976|0.128029|0.106870|0.123549|0.140502|0.304340|0.500000| |4.572664|4.671174|0.103705|4.421464|5.738372|7.550352|9.504805|5.678374|7.276886|8.928861|14.032463|25.984612|9.808460|11.039145|11.485317|5.147153|4.214178|3.188263|4.943363|2.331243|0.153362|0.117791|0.103784|0.103998|0.107101|0.176057|0.129303|0.235299|0.153486|0.129457|0.144489|0.500000| |3.480394|3.462603|0.082941|3.121328|3.578408|4.399168|5.723963|4.286522|6.145058|7.945014|15.545478|10.689529|9.783279|11.393974|25.832974|9.234906|7.102479|4.653948|6.808066|3.041585|0.108983|0.097826|0.081390|0.076310|0.079389|0.104994|0.086177|0.130257|0.105084|0.103819|0.123669|0.253404|0.500000| |3.145366|3.017113|0.076296|2.584453|2.715260|3.095207|3.989979|3.627727|4.223954|6.245657|8.872904|6.482865|6.930347|12.083507|12.331644|17.493671|8.819882|6.947929|8.380844|3.813700|0.093111|0.095507|0.074823|0.064933|0.066629|0.078710|0.066219|0.085422|0.078086|0.089670|0.115718|0.126525|0.215038|0.500000| |3.440091|3.074017|0.076780|2.634770|2.777094|3.007860|3.750289|3.459255|3.579753|5.309289|7.128944|6.602950|7.273843|13.342691|12.595717|17.603899|8.842284|6.845028|8.350899|3.782817|0.105721|0.105498|0.082345|0.067633|0.066180|0.083702|0.067522|0.083116|0.073960|0.082922|0.108345|0.127228|0.180830|0.303814|0.500000| |2.630596|2.445917|0.061088|2.246814|2.478532|2.712694|3.123040|2.711920|3.122553|4.669567|6.574869|5.368469|4.811755|7.484216|9.661998|8.859434|17.553706|8.915265|12.993481|4.855386|0.081888|0.075670|0.065178|0.058142|0.057286|0.074791|0.062452|0.079473|0.067191|0.067463|0.079365|0.117239|0.175755|0.173333|0.213131|0.500000| |2.496355|2.423547|0.060947|2.224202|2.448938|2.797169|3.279438|2.800101|3.550651|5.299596|7.961829|5.348112|4.735574|7.241274|9.670322|8.829798|17.533189|8.944749|12.959410|4.865990|0.075823|0.071749|0.061350|0.056596|0.057798|0.071612|0.061795|0.082272|0.070712|0.071174|0.082263|0.118170|0.211564|0.209263|0.173372|0.302970|0.500000| |2.251616|2.155638|0.055912|1.932018|2.029753|2.242813|2.641213|2.443998|2.807572|4.420850|5.780585|4.096887|3.715076|6.486242|6.320624|6.859589|8.836632|17.477059|16.555733|7.349430|0.066158|0.066982|0.056147|0.049874|0.050608|0.058791|0.051342|0.063333|0.057986|0.062871|0.074411|0.084116|0.122863|0.207665|0.168121|0.173772|0.213523|0.500000| |2.352286|2.173766|0.056093|1.947935|2.046813|2.198384|2.558395|2.387166|2.581100|4.035188|5.176496|4.107832|3.757061|6.678581|6.322483|6.899807|8.832758|17.464418|16.559266|7.308356|0.070166|0.070291|0.059124|0.050956|0.050288|0.060524|0.051713|0.061998|0.055990|0.060319|0.072362|0.083751|0.114429|0.173202|0.205272|0.211617|0.173969|0.301478|0.500000| |1.764992|1.696008|0.044572|1.558736|1.633176|1.770156|1.994285|1.867325|2.104101|3.418586|4.216519|3.008627|2.552292|4.461911|4.094781|3.761813|4.738965|7.221539|16.471948|17.486411|0.051494|0.051753|0.045137|0.040854|0.041231|0.047137|0.042192|0.050328|0.046423|0.048938|0.055538|0.062499|0.081860|0.106624|0.099513|0.116789|0.127182|0.218956|0.175916|0.500000| |1.810412|1.702827|0.044620|1.565035|1.639459|1.745003|1.954554|1.839177|1.999854|3.225253|3.955539|3.007317|2.561311|4.517729|4.086042|3.761380|4.724955|7.219130|16.469164|17.480909|0.053254|0.053192|0.046600|0.041394|0.041005|0.047940|0.042331|0.049553|0.045304|0.047644|0.054607|0.062214|0.079015|0.100820|0.105696|0.126073|0.116699|0.177298|0.217472|0.299819|0.500000| |1.667217|1.593920|0.041675|1.487957|1.576499|1.693223|1.868191|1.730277|1.944627|3.149419|3.892410|2.843981|2.358156|4.048699|3.800069|3.330103|4.345267|5.858311|16.904283|17.596721|0.049132|0.048265|0.042970|0.039252|0.039246|0.045838|0.041076|0.048703|0.044218|0.045252|0.050653|0.059979|0.076243|0.089320|0.088946|0.117616|0.117635|0.148224|0.147830|0.299782|0.299753|0.500000| 913.015958 -5240.939919 1997.484212 -122.503069 -2452.942817 1538.855359 -914.087458 2.001174 3BF1B578BFFFFFFD 42A214D875A07FFC 422F7D1E67D71321 40A5180000000000 BBF1B578C0000000 40E323FFFFFFFFFF