Version2.1 2021-01-17T12:22:24Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 24-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccccc1[C@H]2C3=C(C[C@@H](CC3=O)c4ccccc4)c5c6cccnc6ccc5N2 C03633681 RHF 6-31G(d) (6D,7F) Cc1ccccc1[C@H]2C3=C(C[C@@H](CC3=O)c4ccccc4)c5c6cccnc6ccc5N2 C01[X(C29H24N2O1)] 162 C1 528 O=C1C[C@H](CC2=C1[C@@H](Nc1c2c2cccnc2cc1)c1ccccc1C)c1ccccc1 O=C1C[C@H](CC2=C1[C@@H](Nc1c2c2cccnc2cc1)c1ccccc1C)c1ccccc1 Cc1ccccc1[C@@H]2Nc3ccc4ncccc4c3C5=C2C(=O)C[C@H](C5)c6ccccc6 InChIKey=NFLBDAHSOQBDLM-WRONEBCDSA-N InChI=1S/C29H24N2O/c1-18-8-5-6-11-21(18)29-28-23(16-20(17-26(28)32)19-9-3-2-4-10-19)27-22-12-7-15-30-24(22)13-14-25(27)31-29/h2-15,20,29,31H,16-17H2,1H3/t20-,29-/m0/s1 InChI=1/C29H24N2O/c1-18-8-5-6-11-21(18)29-28-23(16-20(17-26(28)32)19-9-3-2-4-10-19)27-22-12-7-15-30-24(22)13-14-25(27)31-29/h2-15,20,29,31H,16-17H2,1H3/t20-,29-/m0/s1 Cc1ccccc1[C@H]2C3=C(C[C@@H](CC3=O)c4ccccc4)c5c6cccnc6ccc5N2 C01[X(C29H24N2O1)] 162 C01 528 O=C1C[C@H](CC2=C1[C@@H](Nc1c2c2cccnc2cc1)c1ccccc1C)c1ccccc1 O=C1C[C@H](CC2=C1[C@@H](N[C]1[C]2[C]2[CH][CH][CH][N][C]2[CH]=[CH]1)[C]1[CH][CH][CH][CH][C]1C)[C]1[CH][CH][CH][CH][CH]1 C[C]1[CH][CH][CH][CH][C]1[C@@H]2N[C]3C=C[C]4[N][CH][CH][CH][C]4[C]3C5=C2C(=O)C[C@H](C5)[C]6[CH][CH][CH][CH][CH]6 InChIKey=NFLBDAHSOQBDLM-WRONEBCDSA-N InChI=1S/C29H24N2O/c1-18-8-5-6-11-21(18)29-28-23(16-20(17-26(28)32)19-9-3-2-4-10-19)27-22-12-7-15-30-24(22)13-14-25(27)31-29/h2-15,20,29,31H,16-17H2,1H3/t20-,29-/m0/s1 InChI=1/C29H24N2O/c1-18-8-5-6-11-21(18)29-28-23(16-20(17-26(28)32)19-9-3-2-4-10-19)27-22-12-7-15-30-24(22)13-14-25(27)31-29/h2-15,20,29,31H,16-17H2,1H3/t20-,29-/m0/s1 3017.8629938186 -1295.9408779 1-A 14332.3278 110 418 528 |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|A|A|A|A|A|A| -20.54315 -15.57893 -15.56416 -11.32269 -11.29531 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14.00307 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 10819.2759 16693.9377 23867.7914 0.99992 -0.01219 -0.00396 0.01222 0.99991 0.00538 0.00389 -0.00543 0.99998 1 0.00801 0.00519 0.00363 0.16681 0.10811 0.07561 33.12 40.60 42.11 54.47 77.27 83.84 106.96 145.17 179.50 204.63 227.93 254.58 270.58 293.36 309.84 329.21 365.83 405.19 434.03 451.56 471.99 503.04 532.01 570.01 643.36 656.30 665.00 681.07 697.37 714.66 743.28 746.08 804.02 808.79 824.60 830.89 850.38 866.59 884.84 911.94 939.68 955.58 964.12 979.68 1001.13 1030.93 1094.50 1107.05 1126.47 1141.05 1179.58 1186.29 1221.17 1235.66 1240.34 1249.13 1286.69 1298.70 1307.33 1345.83 1362.89 1377.13 1396.27 1411.73 1417.74 1444.84 1493.45 1526.70 1545.94 1547.41 1567.69 1575.76 1582.77 1584.89 1594.98 1603.11 1606.76 1610.60 1619.90 1629.20 1651.96 1664.13 1683.54 1691.42 1708.96 1728.36 1746.56 1754.19 1758.72 1770.57 1782.81 1798.60 1833.39 1843.07 1861.90 1880.04 1886.32 1903.61 1916.42 1923.58 1936.09 1951.25 2001.51 2016.76 2037.27 2048.41 2058.06 2087.02 2095.76 2135.93 2138.34 2163.44 2178.74 2207.49 2209.35 2248.86 2256.40 2258.58 2318.75 2322.83 2336.48 2347.19 2359.81 2363.79 2374.53 2380.78 2399.98 2407.00 2435.80 2536.89 2558.33 2567.45 2594.42 2604.82 2606.75 2614.14 2634.89 2820.66 4607.40 4608.09 4616.28 4631.80 4694.57 4721.87 4730.97 4732.75 4802.48 4820.96 4821.35 4827.09 4831.96 4838.16 4838.92 4843.43 4856.92 4862.03 4872.94 4874.74 4888.11 4898.46 4984.01 5532.19 0.492830 0.516195 0.517139 0.437888 -1295.448048 -1295.424683 -1295.423739 -1295.502990 2.658092D-04 MUNgauss RevisionA2.0 retrievium 17-Jan-2021 DUDE Cc1ccccc1[C@H]2C3=C(C[C@@H](CC3=O)c4ccccc4)c5c6cccnc6ccc5N2 C03633681 RHF 6-31G(d) (6D,10F) C1 416.188864 |X|Y|Z| 90.573933 70.363197 34.317738 60.249828 30 6 7 28 2 |36.858105| |12.569203|36.858105| |7.613404|13.691903|36.858105| |5.023211|7.862418|13.772826|36.858105| |4.419833|6.814255|7.971522|13.775738|36.858105| |4.990031|7.918856|6.941421|7.974960|13.771243|36.858105| |7.449190|13.601887|7.929466|6.823366|7.865466|13.691941|36.858105| |6.346247|7.465937|4.989058|4.406069|4.987379|7.516186|12.431891|36.858105| |7.722365|7.326894|4.782220|3.985546|4.193770|5.626293|8.963522|17.706372|0.500000| |4.506521|5.111688|3.910325|3.693668|4.325533|6.204364|7.416565|12.596221|0.253432|36.858105| |3.501820|3.978965|3.270403|3.243663|3.910075|5.371981|5.492443|7.608125|0.162497|14.178796|36.858105| |2.841822|3.123787|2.686485|2.694763|3.166481|3.978621|3.951167|4.886981|0.117813|7.681048|12.524109|36.858105| |2.814228|2.960054|2.535184|2.476143|2.792559|3.402652|3.560363|4.413862|0.115630|6.686863|7.483167|12.421747|36.858105| |2.862465|2.919959|2.466282|2.364717|2.622957|3.195561|3.461925|4.485133|0.121986|6.438680|6.870613|8.955425|17.533918|0.500000| |3.245020|3.415505|2.894710|2.785459|3.099874|3.777836|4.059849|4.868175|0.131231|7.429286|6.521719|7.644831|12.462962|0.248966|36.858105| |4.341954|4.601959|3.634088|3.368911|3.741074|4.842903|5.735222|7.549010|0.206219|12.864620|7.685830|6.568984|7.613253|0.195764|12.606740|36.858105| |5.177784|5.122419|3.962116|3.497024|3.678194|4.560305|5.752804|6.904556|0.219428|8.148795|5.358560|4.647008|5.333443|0.145296|8.057919|15.877995|73.516695| |2.315773|2.416840|2.140017|2.116148|2.357059|2.748527|2.801310|3.268523|0.087018|4.384593|4.893447|7.528102|12.534227|0.250124|7.474424|4.917618|6.993461|36.858105| |2.093491|2.138614|1.901936|1.866309|2.046214|2.352903|2.426290|2.835820|0.077156|3.586439|3.936982|5.382173|7.557046|0.207728|5.226997|3.912910|5.883846|13.712419|36.858105| |1.825942|1.864546|1.688332|1.668426|1.816120|2.043150|2.080587|2.359842|0.064313|2.869300|3.117212|4.039082|5.005505|0.134556|3.957861|3.099907|4.838360|7.879385|13.737207|36.858105| 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|2.088707|2.321144|2.149826|2.258804|2.640206|2.987168|2.749437|2.962855|0.072049|3.090499|3.783335|3.505937|2.769495|0.075736|2.447139|2.539352|3.984292|2.509993|2.341666|2.110590|2.026306|2.131754|2.369840|5.104012|7.818723|6.883864|8.039765|14.728358|53.358707| |2.439639|2.739607|2.474837|2.576656|3.060459|3.622772|3.357257|3.735328|0.088189|3.882097|4.930899|4.229534|3.219688|0.088642|2.836459|3.027607|4.675592|2.792117|2.561872|2.249097|2.134063|2.260692|2.577977|7.718159|13.515060|7.990870|7.045790|8.368636|19.214282|36.858105| |2.624046|2.914894|2.608374|2.664954|3.094903|3.659158|3.520127|3.935791|0.093822|3.772695|4.436052|3.622203|2.914630|0.082411|2.646518|2.926702|4.639115|2.498493|2.324122|2.040756|1.920877|2.014600|2.284947|6.741682|7.785553|5.147594|4.618764|5.367662|10.995115|13.382507|36.858105| |3.181325|3.537787|3.045613|3.026797|3.494746|4.318054|4.378259|5.127325|0.119394|4.537536|5.069634|3.818905|3.125077|0.089703|2.906015|3.368378|5.371526|2.588041|2.388001|2.065320|1.930225|2.029856|2.332827|7.788714|6.793739|4.521732|3.832795|4.074368|7.208218|7.917160|14.157949|36.858105| |3.728861|4.250657|3.472645|3.406641|4.043987|5.485918|5.779388|7.752869|0.161864|6.869766|7.848577|5.021858|3.952609|0.112905|3.693866|4.497477|6.874695|3.088808|2.764679|2.328253|2.167083|2.311212|2.734953|13.769268|7.852070|5.068992|3.944127|3.850806|6.255219|6.806232|7.908585|13.354644|36.858105| |4.953734|5.492608|4.101643|3.765720|4.269488|5.942210|7.617648|13.082026|0.259411|7.977764|6.952491|4.525366|3.903968|0.113987|3.895158|5.175935|8.297204|2.997307|2.688347|2.255761|2.091732|2.225837|2.636910|7.955767|5.157289|3.868328|3.126059|3.023309|4.706625|4.574269|5.250144|7.961867|13.936988|53.358707| |17.574073|8.824970|5.928734|4.307106|3.957706|4.557658|6.605490|6.345774|0.235233|4.843957|3.633771|3.003117|3.081800|0.087504|3.680103|5.071007|11.825249|2.512057|2.263024|1.958828|1.856261|1.984901|2.302481|3.240154|2.613139|2.330963|2.008284|1.903826|2.760079|2.362386|2.493719|2.983870|3.567126|6.375847|0.500000| |17.532501|8.765925|5.881965|4.275558|3.929543|4.525727|6.570599|6.412206|0.224967|4.388649|3.490076|2.804073|2.756957|0.079578|3.067837|4.045732|8.189864|2.267196|2.078457|1.808886|1.704883|1.802991|2.068784|3.365051|2.716297|2.346774|2.038469|1.979760|2.939793|2.539944|2.802516|3.479870|4.008614|7.561948|0.301775|0.500000| |17.585040|8.872545|7.416184|4.820959|3.995013|4.184566|5.541305|4.682085|0.149380|3.609913|2.933019|2.459955|2.449757|0.068904|2.804981|3.565075|7.482019|2.068867|1.887571|1.669633|1.599242|1.703799|1.936610|2.777491|2.326425|2.081043|1.832378|1.767097|2.575249|2.171003|2.330088|2.759204|3.117116|5.330555|0.301868|0.302964|0.500000| |7.132268|8.933522|17.705609|8.954683|5.667247|4.986528|5.642923|4.069697|0.113512|3.293331|2.795944|2.360807|2.270308|0.061835|2.582819|3.162580|6.242345|1.948801|1.753363|1.570040|1.533363|1.657891|1.877464|2.709669|2.337138|2.125114|1.886858|1.815943|2.625539|2.187972|2.313347|2.667127|2.963405|4.721588|0.155069|0.153992|0.232266|0.500000| |4.108347|5.615923|8.923527|17.710520|8.903146|5.655198|4.925715|3.528328|0.090693|3.070709|2.768219|2.371955|2.197215|0.058285|2.449262|2.865110|5.287704|1.917780|1.705213|1.542416|1.532462|1.680311|1.896379|2.753343|2.472620|2.301987|2.065846|1.978218|2.823505|2.317256|2.385993|2.647077|2.893843|4.250570|0.100025|0.099372|0.115052|0.216271|0.500000| |3.537236|4.921152|5.653593|8.900958|17.712999|8.921956|5.616810|4.079893|0.096486|3.765813|3.593433|3.018299|2.628656|0.067933|2.859859|3.296997|5.651175|2.268278|1.970621|1.767772|1.767373|1.971722|2.264449|3.672598|3.355647|3.153946|2.766951|2.587639|3.659375|3.046776|3.008487|3.263659|3.660827|4.986814|0.090172|0.089595|0.090885|0.124351|0.213805|0.500000| |4.064084|5.638220|4.989476|5.675399|8.975378|17.742546|8.923730|7.012217|0.141933|6.750139|6.590282|4.711690|3.761920|0.096209|4.012505|4.935576|7.698107|3.014082|2.543713|2.195829|2.149274|2.409844|2.892145|6.749982|5.328338|4.611225|3.632816|3.275618|4.732093|4.319248|4.154457|4.768427|6.290092|8.186324|0.107108|0.106439|0.095987|0.108128|0.124507|0.216747|0.500000| |2.673375|3.002222|2.656242|2.734224|3.264712|4.001417|3.765122|4.299207|0.103303|6.276161|8.872222|17.539837|8.899006|0.175325|6.881264|5.706302|7.524983|6.958197|4.835237|3.868489|3.808032|4.624899|6.620212|6.146321|5.640987|6.522869|4.660680|3.602040|4.654719|3.986401|3.344310|3.437011|4.347459|5.324984|0.077886|0.072059|0.065166|0.064744|0.067407|0.088582|0.134369|0.500000| |2.540963|2.753539|2.400101|2.413537|2.807364|3.436333|3.399052|4.157385|0.102101|5.774183|8.896167|17.601661|8.869023|0.216978|5.552250|4.926869|6.702978|6.940148|5.571159|4.225249|3.817556|4.184270|5.472456|7.039382|6.671056|7.107203|5.052628|4.023887|5.316115|4.656288|3.839461|3.881781|4.848359|5.660040|0.073650|0.070859|0.061813|0.059250|0.059746|0.075326|0.112189|0.303758|0.500000| |3.061085|3.328145|2.912044|2.878452|3.245218|3.868105|3.943350|4.370028|0.114316|6.284727|5.817053|6.917275|8.796926|0.174170|17.510115|9.021549|11.848725|6.729628|4.627898|3.727430|3.704343|4.555767|6.591097|4.044765|3.434016|3.518977|2.868557|2.443234|3.272128|2.748154|2.528502|2.730891|3.412429|4.786198|0.094707|0.079010|0.074675|0.071926|0.070788|0.084560|0.115243|0.204508|0.140919|0.500000| |3.083894|3.121472|2.675573|2.537413|2.739547|3.229774|3.527026|4.133633|0.117633|5.576977|4.862685|5.511491|8.730047|0.212131|17.597961|9.006791|13.507109|6.779308|5.214903|4.034389|3.743277|4.214162|5.614712|3.535288|2.975804|2.940303|2.462015|2.166411|2.949433|2.469778|2.340023|2.561178|3.151765|4.600729|0.099098|0.080917|0.075298|0.067751|0.062797|0.070296|0.092570|0.140557|0.123364|0.302700|0.500000| |2.151608|2.165723|1.906356|1.850307|2.015907|2.332521|2.449316|2.928354|0.080819|3.648406|3.960193|5.110174|7.035997|0.232183|4.913092|3.916095|5.945832|8.919014|17.702038|8.937372|5.651949|4.966093|5.661319|3.296276|3.051570|3.101497|2.706918|2.399944|3.213344|2.606128|2.403889|2.492832|2.879181|3.843427|0.064707|0.060089|0.053682|0.048929|0.046819|0.053496|0.069547|0.120849|0.150481|0.115621|0.137681|0.500000| |1.708429|1.727981|1.568787|1.544356|1.667771|1.864369|1.908574|2.161508|0.059413|2.562846|2.757717|3.419550|4.092042|0.115366|3.343334|2.736270|4.356660|5.625504|8.922973|17.713151|8.916356|5.654403|4.963427|2.429094|2.372368|2.513443|2.322804|2.071872|2.702179|2.097969|1.924262|1.941958|2.155229|2.850316|0.050750|0.047326|0.043625|0.040775|0.039815|0.045075|0.055257|0.090016|0.100725|0.086854|0.095720|0.216258|0.500000| |1.584769|1.632746|1.512350|1.514686|1.642212|1.801651|1.797810|1.964523|0.053239|2.322599|2.498029|3.105861|3.531338|0.091213|3.083397|2.493657|3.995771|4.916265|5.641013|8.908469|17.717035|8.900683|5.640675|2.207230|2.199182|2.420528|2.277807|1.992496|2.537776|1.938313|1.753820|1.752338|1.939044|2.549253|0.046801|0.043228|0.040828|0.039324|0.039427|0.045067|0.053575|0.088285|0.088509|0.086200|0.087027|0.124234|0.214516|0.500000| |1.754407|1.852192|1.728537|1.759304|1.936469|2.118861|2.064934|2.208606|0.058746|2.673153|2.886733|3.685243|4.072552|0.096465|3.729582|2.906019|4.577576|5.625484|4.966830|5.656281|8.909384|17.711722|8.934222|2.483238|2.467444|2.798519|2.579273|2.180304|2.744660|2.114272|1.885161|1.889704|2.130669|2.792077|0.051797|0.047072|0.045048|0.044499|0.045728|0.053655|0.063710|0.113865|0.099410|0.113466|0.101348|0.107739|0.124173|0.214518|0.500000| |2.242520|2.423060|2.213581|2.256368|2.550775|2.895287|2.804202|3.042352|0.079012|3.978260|4.360054|6.125910|6.904264|0.139771|6.444399|4.455562|6.532658|8.878717|5.656106|4.963124|5.654937|8.970031|17.707131|3.427711|3.256108|3.685257|3.135568|2.570445|3.281662|2.633739|2.325754|2.381507|2.816124|3.697256|0.066821|0.059490|0.056335|0.055725|0.057325|0.069809|0.089040|0.211035|0.145731|0.222707|0.155743|0.124087|0.107691|0.124380|0.217217|0.500000| |2.370248|2.696233|2.453035|2.598596|3.162978|3.762341|3.355669|3.677783|0.086998|4.602582|6.566873|7.730686|4.868237|0.116960|4.037319|3.834656|5.539182|4.346152|3.586808|3.098377|3.070654|3.509403|4.268452|6.761283|8.774520|17.833479|9.097189|5.683716|6.763146|5.650507|4.145056|3.889118|4.573295|5.045234|0.066583|0.065150|0.058579|0.059914|0.064982|0.089384|0.131565|0.261590|0.232538|0.116134|0.092156|0.093623|0.075705|0.074787|0.090717|0.127598|0.500000| |1.867084|2.082033|1.958714|2.090634|2.460621|2.728193|2.452871|2.591287|0.063761|2.942939|3.670669|4.011900|3.117437|0.079769|2.692959|2.580310|3.970396|3.047207|2.756086|2.560246|2.585144|2.822377|3.089688|4.087198|5.611367|8.978134|17.729310|8.832427|7.796943|5.043620|3.666132|3.159419|3.279000|3.690324|0.051751|0.051838|0.047332|0.048990|0.053975|0.071491|0.089537|0.122194|0.125765|0.076983|0.065683|0.072780|0.065021|0.065977|0.075766|0.088834|0.218373|0.500000| |1.754200|1.934278|1.829366|1.939037|2.237244|2.443761|2.235248|2.354378|0.058527|2.511300|3.006383|3.009447|2.453418|0.065906|2.170292|2.170176|3.433031|2.340320|2.205449|2.054653|2.018265|2.120092|2.286229|3.607502|4.960730|5.664676|8.815606|17.696505|12.804290|5.875168|4.346602|3.402312|3.184104|3.530800|0.047796|0.049651|0.044799|0.046183|0.050438|0.064607|0.077804|0.085105|0.093375|0.060396|0.054093|0.060514|0.053871|0.052383|0.056665|0.064503|0.124739|0.212555|0.500000| 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