Version2.0 2020-07-31T19:07:07Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 09-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1cccc2c1OC[C@H](C2)NCc3cn(c4c3cccc4)CC(=O)OC C39360031 RHF 6-31G(d) (6D,7F) COc1cccc2c1OC[C@H](C2)NCc3cn(c4c3cccc4)CC(=O)OC C01[X(C22H24N2O4)] 150 C1 468 COC(=O)Cn1cc(c2c1cccc2)CN[C@@H]1COc2c(C1)cccc2OC COC(=O)Cn1cc(c2c1cccc2)CN[C@@H]1COc2c(C1)cccc2OC COC(=O)Cn1cc(CN[C@@H]2COc3c(C2)cccc3OC)c4ccccc14 InChIKey=AXGDFXIKTARJCZ-KRWDZBQOSA-N InChI=1S/C22H24N2O4/c1-26-20-9-5-6-15-10-17(14-28-22(15)20)23-11-16-12-24(13-21(25)27-2)19-8-4-3-7-18(16)19/h3-9,12,17,23H,10-11,13-14H2,1-2H3/t17-/m0/s1 InChI=1/C22H24N2O4/c1-26-20-9-5-6-15-10-17(14-28-22(15)20)23-11-16-12-24(13-21(25)27-2)19-8-4-3-7-18(16)19/h3-9,12,17,23H,10-11,13-14H2,1-2H3/t17-/m0/s1 COc1cccc2c1OC[C@H](C2)NCc3cn(c4c3cccc4)CC(=O)OC C01[X(C22H24N2O4)] 150 C01 468 COC(=O)Cn1cc(c2c1cccc2)CN[C@@H]1COc2c(C1)cccc2OC COC(=O)CN1C=[C]([C]2[C]1[CH][CH][CH][CH]2)CN[C@@H]1CO[C]2[C]([CH][CH][CH][C]2OC)C1 CO[C]1[CH][CH][CH][C]2C[C@@H](CO[C]12)NCC3=CN(CC(=O)OC)[C]4[CH][CH][CH][CH][C]34 InChIKey=AXGDFXIKTARJCZ-KRWDZBQOSA-N InChI=1S/C22H24N2O4/c1-26-20-9-5-6-15-10-17(14-28-22(15)20)23-11-16-12-24(13-21(25)27-2)19-8-4-3-7-18(16)19/h3-9,12,17,23H,10-11,13-14H2,1-2H3/t17-/m0/s1 InChI=1/C22H24N2O4/c1-26-20-9-5-6-15-10-17(14-28-22(15)20)23-11-16-12-24(13-21(25)27-2)19-8-4-3-7-18(16)19/h3-9,12,17,23H,10-11,13-14H2,1-2H3/t17-/m0/s1 2431.5877025276 -1255.4085394 1-A 19966.9329 101 367 468 |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| -20.61862 -20.57790 -20.57206 -20.55975 -15.60475 -15.54357 -11.38543 -11.29446 -11.29164 -11.28713 -11.27967 -11.27424 -11.27135 -11.26063 -11.25722 -11.25274 -11.25210 -11.22927 -11.22409 -11.22292 -11.22181 -11.22169 -11.21981 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1423.75 1437.36 1510.30 1529.83 1545.17 1555.47 1563.62 1587.18 1608.00 1619.88 1646.38 1670.30 1686.25 1723.03 1753.09 1755.51 1767.75 1775.13 1791.06 1798.71 1812.01 1833.25 1862.62 1867.90 1872.59 1886.95 1913.81 1920.12 1922.82 1927.88 1958.08 1971.81 1983.19 1985.19 1993.98 2018.16 2050.56 2079.70 2107.92 2120.53 2145.35 2174.67 2197.44 2206.94 2231.85 2257.95 2269.08 2321.60 2341.76 2342.01 2350.95 2355.98 2363.12 2367.15 2372.36 2373.44 2375.83 2384.73 2390.11 2391.85 2396.54 2411.59 2528.55 2573.05 2575.43 2611.20 2614.59 2932.63 4530.76 4570.23 4585.62 4608.04 4628.15 4643.64 4669.97 4682.05 4686.67 4694.19 4744.78 4755.78 4783.28 4801.33 4824.70 4824.78 4826.01 4844.13 4856.87 4863.76 4886.67 4900.14 4927.68 5400.03 0.462698 0.486586 0.487531 0.404419 -1254.945842 -1254.921953 -1254.921009 -1255.004120 2.787557D-04 MUNgauss RevisionA2.0 retrievium 31-Jul-2020 DUDE COc1cccc2c1OC[C@H](C2)NCc3cn(c4c3cccc4)CC(=O)OC C39360031 RHF 6-31G(d) (6D,10F) C1 380.173607 |X|Y|Z| 131.942588 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|1.446756|2.876311|1.716563|1.613743|1.691888|1.921372|2.109970|1.965423|3.678811|2.407545|2.750848|0.073843|2.532822|4.701699|3.789971|5.256134|5.297240|10.317258|13.664757|7.801631|6.749650|7.864679|13.841130|36.858105| |1.465309|2.912533|1.691302|1.557009|1.586292|1.767399|1.978229|1.923107|3.734293|2.473048|2.621545|0.069612|2.305694|4.393824|3.809534|5.268502|7.644320|18.166741|7.613263|5.245822|3.906055|3.659832|4.249913|6.097247|36.858105| |1.384246|2.730484|1.572379|1.449897|1.468677|1.620083|1.802129|1.768103|3.434461|2.226353|2.348753|0.063970|2.064912|3.808939|3.347693|4.335370|5.718029|10.485196|5.719107|4.321266|3.415769|3.266617|3.767982|5.059323|12.529839|36.858105| |1.413387|2.791360|1.604352|1.475207|1.490721|1.643748|1.834107|1.805538|3.522000|2.272007|2.416047|0.067047|2.099625|3.892373|3.517914|4.476107|5.613337|9.198943|5.469895|4.415468|3.524860|3.322124|3.716353|4.762974|7.901857|16.095408|73.516695| |1.276501|2.495000|1.430648|1.327410|1.342349|1.467665|1.615336|1.589779|3.065015|1.957474|2.036845|0.055372|1.823026|3.225051|2.737745|3.369477|4.212758|7.198711|4.289813|3.383667|2.815937|2.767239|3.206780|4.109536|8.173387|14.388105|15.258963|73.516695| |1.203458|2.335886|1.332142|1.239389|1.248762|1.354798|1.482344|1.466808|2.820913|1.773818|1.837954|0.050593|1.652126|2.848352|2.406842|2.847512|3.391422|5.397928|3.431646|2.854480|2.460097|2.436411|2.771232|3.361610|5.198123|8.144382|12.766788|23.867279|36.858105| |17.642372|17.026786|5.893067|4.914765|3.619626|3.189891|3.408452|4.411692|7.740335|3.347074|2.819791|0.078826|2.792405|3.202354|2.202854|1.888582|1.769000|2.144339|1.545918|1.707131|1.676069|1.502970|1.390037|1.404381|1.446054|1.373335|2.495735|2.257508|1.201429|0.500000| |17.551422|16.445351|7.065485|6.753841|4.586350|3.755258|3.793329|4.765185|7.508098|3.223885|2.872567|0.081629|2.971777|3.215427|2.172473|1.861810|1.716799|2.097258|1.536413|1.710952|1.712755|1.540874|1.410092|1.406127|1.404741|1.334381|2.431750|2.188393|1.165203|0.299934|0.500000| |17.549540|16.442439|7.046263|6.747326|4.578740|3.744657|3.779398|4.749190|7.474286|3.279123|2.823869|0.076937|2.960591|3.200464|2.136099|1.848636|1.721633|2.105013|1.531572|1.693274|1.680409|1.514503|1.395849|1.400290|1.416070|1.331859|2.402870|2.193241|1.161032|0.299965|0.299028|0.500000| |7.505797|12.538251|8.928051|17.762336|8.916086|5.663103|4.936756|5.630763|7.560868|3.350569|3.116384|0.085544|3.544828|3.458045|2.233715|1.928121|1.755083|2.161609|1.606771|1.802033|1.835572|1.656212|1.500850|1.479544|1.436414|1.345839|2.433291|2.204475|1.163761|0.146515|0.225295|0.226193|0.500000| |3.916094|7.448653|5.652719|8.909535|17.719037|8.952779|5.631413|4.959808|6.520913|3.172598|3.237038|0.087442|4.087898|3.662782|2.286152|2.004953|1.795435|2.242769|1.705124|1.928619|2.022909|1.840847|1.642982|1.588716|1.476993|1.372180|2.471777|2.242380|1.177260|0.089074|0.113259|0.113165|0.216166|0.500000| |3.138684|6.517812|4.945028|5.640483|8.952269|17.703413|8.903272|5.661562|7.473191|3.970939|4.549935|0.117923|7.002339|5.082005|2.952905|2.561353|2.214901|2.753883|2.140092|2.497493|2.691694|2.397715|2.074931|1.978235|1.767972|1.615730|2.906593|2.604392|1.350042|0.075145|0.086949|0.086706|0.124381|0.215249|0.500000| |3.312338|7.690018|4.399670|3.418437|3.215224|3.673648|5.022189|5.922530|17.037032|17.636007|8.745105|0.212389|5.541764|9.291231|6.493057|4.462430|3.917405|4.187707|2.920025|3.464024|3.141355|2.564053|2.320353|2.430255|2.615626|2.375841|4.342542|3.691820|1.884506|0.089599|0.083444|0.083898|0.081920|0.075696|0.090542|0.500000| |3.397921|7.932770|4.914499|3.877042|3.755208|4.455677|6.346246|7.018335|16.542405|17.481474|8.830281|0.174565|7.047319|9.270961|5.262544|4.026992|3.550001|3.961451|2.817666|3.313121|3.083151|2.554562|2.306822|2.388763|2.487624|2.200368|3.922610|3.468156|1.753911|0.088675|0.084158|0.089995|0.090502|0.086973|0.108758|0.300806|0.500000| |2.859571|6.274046|4.361953|3.986220|4.555171|6.536159|8.903949|6.084403|9.736706|6.670894|8.891049|0.175145|17.496703|10.090872|4.745504|3.924730|3.241901|3.860371|2.977669|3.643488|3.759327|3.109554|2.663028|2.612113|2.376287|2.089182|3.719454|3.293667|1.663906|0.071877|0.075052|0.077532|0.090754|0.106595|0.181199|0.138443|0.198714|0.500000| |2.791966|6.054319|4.240906|3.979660|4.685733|6.951019|8.867795|5.770371|8.993731|5.590660|8.862822|0.221028|17.570600|9.406782|4.740005|3.836150|3.068522|3.695106|2.939333|3.701273|4.092770|3.350469|2.752332|2.615025|2.263469|2.042965|3.714876|3.202971|1.639058|0.069926|0.075989|0.073857|0.090662|0.110610|0.204164|0.123901|0.141334|0.304167|0.500000| |2.411748|5.196716|3.252979|2.858786|2.995211|3.698165|4.741132|4.259350|8.422273|7.032111|9.344005|0.181948|7.050551|25.878191|9.363671|7.332963|5.479326|5.890584|4.398367|5.785386|5.139131|3.860753|3.354255|3.494271|3.357764|2.820051|4.992708|4.280665|2.099514|0.063432|0.062968|0.064282|0.068620|0.072979|0.100650|0.173683|0.204253|0.218400|0.166439|0.500000| |2.272530|4.817615|2.887989|2.523647|2.564993|3.013040|3.724654|3.601996|7.438099|5.341853|7.066016|0.221820|4.782897|12.598026|17.536612|8.952136|5.920508|6.082553|4.592526|6.434357|5.646652|4.047435|3.447519|3.578885|3.423372|3.159767|6.101085|4.615252|2.335422|0.061010|0.060998|0.058540|0.061909|0.063291|0.081000|0.159716|0.124496|0.118540|0.131085|0.182395|0.500000| |2.368829|5.070522|2.958687|2.522020|2.501037|2.888935|3.629423|3.694886|8.165234|6.484379|6.825302|0.178936|4.491723|12.123071|17.458738|9.007348|7.202794|6.506837|4.354519|5.455509|4.370235|3.348936|3.042632|3.322745|3.728770|3.318813|6.183992|4.871803|2.420852|0.064462|0.061982|0.061356|0.062076|0.061348|0.076097|0.224290|0.156942|0.118000|0.112663|0.211460|0.303427|0.500000| |1.828430|3.733146|2.150305|1.913653|1.916455|2.155923|2.523346|2.517602|5.152872|3.622216|3.713376|0.097006|2.989950|6.472841|6.488910|8.714015|17.772311|12.204776|5.888917|5.794525|4.095747|3.385453|3.410478|4.177666|6.931371|5.505787|9.515196|7.482473|3.422106|0.050315|0.048061|0.048468|0.048389|0.048479|0.058437|0.113174|0.099710|0.084182|0.078356|0.136458|0.145002|0.202577|0.500000| |1.893977|3.883884|2.419521|2.263678|2.447362|2.949381|3.341333|2.917777|5.335987|3.555876|4.823927|0.133660|4.470119|8.732247|6.061489|6.485694|4.580904|5.903363|5.618887|8.873021|17.736854|8.915179|5.613545|4.889231|3.300833|2.947372|5.458270|4.400328|2.202193|0.049901|0.051624|0.050209|0.055875|0.062459|0.085910|0.094216|0.092669|0.120454|0.142213|0.154159|0.174969|0.125033|0.103505|0.500000| |1.537722|3.058303|1.879556|1.810806|1.963500|2.278463|2.429626|2.159061|3.867366|2.456011|2.999282|0.082745|2.967016|4.877837|3.517538|4.036934|3.414811|5.002668|4.978735|5.656614|8.955572|17.715679|8.885381|5.628091|3.038100|2.777638|5.043163|4.293086|2.171015|0.040733|0.042209|0.041290|0.045768|0.051716|0.067614|0.065865|0.066212|0.083102|0.092250|0.095326|0.099309|0.081811|0.079631|0.214742|0.500000| |1.342044|2.639750|1.588567|1.523264|1.619335|1.832033|1.955329|1.794194|3.270282|2.077612|2.394415|0.065160|2.310250|3.889776|2.953681|3.620421|3.424653|5.622567|5.687961|4.953741|5.635736|8.882963|17.711506|8.979953|3.662396|3.355634|5.850795|5.287456|2.625083|0.035975|0.036590|0.036225|0.038993|0.042833|0.053358|0.057085|0.057082|0.065907|0.068200|0.079164|0.080639|0.072130|0.080373|0.123881|0.215548|0.500000| |1.351021|2.665682|1.579248|1.488834|1.553024|1.743939|1.900609|1.787635|3.345262|2.164907|2.413254|0.064833|2.236143|4.011090|3.223064|4.282271|4.599074|9.086429|8.803068|5.566699|4.887721|5.607324|8.925872|17.717318|6.465028|5.504057|8.686758|8.338536|3.754109|0.036578|0.036455|0.036428|0.038165|0.040698|0.049728|0.061032|0.060062|0.064196|0.063578|0.083570|0.084692|0.081221|0.106317|0.106440|0.123919|0.216037|0.500000| |1.489291|2.959435|1.706167|1.562890|1.580801|1.752051|1.967786|1.934309|3.786514|2.513613|2.590731|0.068119|2.270330|4.280863|3.676988|4.820481|7.142881|12.562887|5.712390|4.450780|3.399669|3.138486|3.505024|4.650756|17.568446|9.008799|11.177215|12.945647|4.831713|0.040999|0.039423|0.040060|0.040119|0.040804|0.048346|0.074552|0.071114|0.065342|0.060973|0.092427|0.090196|0.104025|0.209411|0.082508|0.074104|0.085609|0.134401|0.500000| |1.386994|2.741178|1.599158|1.486531|1.524301|1.696216|1.875509|1.807444|3.459160|2.266937|2.414247|0.063852|2.178221|4.002847|3.317843|4.437682|5.731573|12.523168|7.032431|4.745375|3.737231|3.681636|4.495839|6.617935|17.606173|8.948763|10.789822|13.529703|4.911234|0.037909|0.037011|0.037433|0.038192|0.039668|0.047504|0.065488|0.063899|0.062966|0.059818|0.085821|0.083572|0.088778|0.143045|0.087129|0.085387|0.110422|0.219774|0.305247|0.500000| |1.140178|2.202008|1.254129|1.171472|1.180104|1.274733|1.386532|1.372688|2.626751|1.641308|1.689851|0.046335|1.534650|2.595160|2.153206|2.508989|2.945978|4.633780|2.995540|2.521567|2.208762|2.206989|2.507737|2.987489|4.401945|5.944045|9.163171|16.908381|17.664990|0.031644|0.030656|0.030665|0.030658|0.031007|0.035318|0.048195|0.045366|0.043116|0.042236|0.053492|0.057839|0.060274|0.083030|0.055325|0.055232|0.067016|0.093449|0.118120|0.121416|0.500000| 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