Version2.1 2020-12-27T18:36:09Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 21-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[C@]1(C(=O)N(C(=O)N1)NC(=O)C(=O)c2c(nn(c2C)c3ccccc3)C)c4ccccc4 C24642328 RHF 6-31G(d) (6D,7F) CC[C@]1(C(=O)N(C(=O)N1)NC(=O)C(=O)c2c(nn(c2C)c3ccccc3)C)c4ccccc4 C01[X(C24H23N5O4)] 162 C1 541 CC[C@@]1(NC(=O)N(C1=O)NC(=O)C(=O)c1c(C)nn(c1C)c1ccccc1)c1ccccc1 CC[C@@]1(NC(=O)N(C1=O)NC(=O)C(=O)c1c(C)nn(c1C)c1ccccc1)c1ccccc1 CC[C@@]1(NC(=O)N(NC(=O)C(=O)c2c(C)nn(c2C)c3ccccc3)C1=O)c4ccccc4 InChIKey=BQZSSRXYHZJJLM-XMMPIXPASA-N InChI=1S/C24H23N5O4/c1-4-24(17-11-7-5-8-12-17)22(32)29(23(33)25-24)27-21(31)20(30)19-15(2)26-28(16(19)3)18-13-9-6-10-14-18/h5-14H,4H2,1-3H3,(H,25,33)(H,27,31)/t24-/m1/s1 InChI=1/C24H23N5O4/c1-4-24(17-11-7-5-8-12-17)22(32)29(23(33)25-24)27-21(31)20(30)19-15(2)26-28(16(19)3)18-13-9-6-10-14-18/h5-14H,4H2,1-3H3,(H,25,33)(H,27,31)/t24-/m1/s1/f/h25,27H CC[C@]1(C(=O)N(C(=O)N1)NC(=O)C(=O)c2c(nn(c2C)c3ccccc3)C)c4ccccc4 C01[X(C24H23N5O4)] 162 C01 541 CC[C@@]1(NC(=O)N(C1=O)NC(=O)C(=O)c1c(C)nn(c1C)c1ccccc1)c1ccccc1 CC[C@@]1(NC(=O)N(C1=O)NC(=O)C(=O)[C]1[C]([N][N@@]([C]1C)[C]1[CH][CH][CH][CH][CH]1)C)[C]1[CH][CH][CH][CH][CH]1 CC[C@@]1(NC(=O)N(NC(=O)C(=O)[C]2[C](C)[N]N([C]3[CH][CH][CH][CH][CH]3)[C]2C)C1=O)[C]4[CH][CH][CH][CH][CH]4 InChIKey=BQZSSRXYHZJJLM-XMMPIXPASA-N InChI=1S/C24H23N5O4/c1-4-24(17-11-7-5-8-12-17)22(32)29(23(33)25-24)27-21(31)20(30)19-15(2)26-28(16(19)3)18-13-9-6-10-14-18/h5-14H,4H2,1-3H3,(H,25,33)(H,27,31)/t24-/m1/s1 InChI=1/C24H23N5O4/c1-4-24(17-11-7-5-8-12-17)22(32)29(23(33)25-24)27-21(31)20(30)19-15(2)26-28(16(19)3)18-13-9-6-10-14-18/h5-14H,4H2,1-3H3,(H,25,33)(H,27,31)/t24-/m1/s1/f/h25,27H 3207.2669866387 -1493.958105 1-A 23082.9103 117 424 541 |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|A|A|A|A|A|A|A| -20.57139 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1701.20 1716.63 1742.93 1748.71 1793.94 1799.60 1862.60 1863.74 1878.93 1888.18 1919.78 1923.24 1930.49 1949.27 2022.70 2034.87 2100.61 2102.85 2121.73 2134.77 2168.91 2212.46 2250.11 2252.33 2268.00 2271.86 2301.22 2320.94 2329.08 2338.66 2342.77 2343.32 2344.95 2347.43 2359.62 2369.47 2373.07 2396.63 2405.79 2443.94 2463.58 2507.18 2566.59 2578.61 2604.22 2604.56 2777.39 2887.18 2899.45 2977.81 4626.50 4634.74 4654.09 4666.32 4710.48 4729.36 4748.95 4751.35 4760.75 4787.33 4802.63 4833.06 4840.37 4850.21 4856.26 4870.82 4871.15 4884.07 4898.76 4899.85 4901.83 5581.62 5600.86 0.476552 0.504782 0.505726 0.413190 -1493.481553 -1493.453323 -1493.452379 -1493.544915 3.103673D-04 MUNgauss RevisionA2.0 retrievium 27-Dec-2020 DUDE CC[C@]1(C(=O)N(C(=O)N1)NC(=O)C(=O)c2c(nn(c2C)c3ccccc3)C)c4ccccc4 C24642328 RHF 6-31G(d) (6D,10F) C1 445.175004 |X|Y|Z| 143.058777 38.730743 33.421884 56.998980 25 6 7 20 5 |36.858105| |12.459670|36.858105| |7.336283|12.332886|36.858105| |6.223804|7.523724|12.409383|36.858105| |5.368619|6.238499|7.798706|16.083900|73.516695| |5.251839|5.513276|8.177757|13.850145|14.809938|53.358707| |5.357090|5.536202|8.073310|8.243502|9.828360|18.525250|36.858105| |4.349139|4.245985|5.423567|5.536682|7.489089|11.273246|16.046562|73.516695| |6.344901|7.664041|13.102588|8.284422|9.791487|11.841610|14.088160|14.754903|53.358707| |4.180944|4.110471|5.230975|7.935150|11.985552|19.121470|7.880197|11.987672|7.433065|53.358707| |4.195836|3.780798|4.328534|5.938253|9.736037|11.076897|6.075045|10.190313|6.149864|19.060190|36.858105| |5.082339|4.182127|4.459079|5.768638|9.406534|9.604309|5.855724|9.675697|6.291115|11.494095|16.007661|73.516695| |3.154308|2.902838|3.246934|4.150228|7.205686|7.060960|4.289365|7.730543|4.602321|10.801026|12.406919|14.047694|36.858105| |2.792252|2.654763|3.042733|3.797689|6.493247|6.574665|4.120832|7.678095|4.394372|9.839220|8.184853|10.011771|15.844245|73.516695| 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|1.609692|1.483038|1.518262|1.680636|3.011806|2.461846|1.720151|3.164905|2.116378|2.776263|2.320431|4.061082|2.740461|4.688404|3.328021|3.335776|5.610035|7.004428|4.227797|4.221807|7.956953|6.867324|7.941451|13.759794|36.858105| |1.815984|1.659395|1.706159|1.911880|3.419423|2.832698|1.964998|3.625061|2.386015|3.251681|2.789244|4.864719|3.404251|5.713216|4.358361|4.303997|7.528773|10.639817|5.975049|5.652778|13.762404|7.918424|6.873334|7.934708|13.745166|36.858105| |3.431015|2.951040|2.924727|3.573202|6.832277|4.987716|3.127839|5.263985|3.812998|5.791851|5.669729|11.468201|5.575933|7.390861|7.125385|12.695693|10.784289|7.303908|5.127188|3.686217|3.987905|3.601770|2.885976|2.591474|2.726959|3.309249|36.858105| |4.843767|7.511993|12.409943|7.572205|10.941828|7.677923|5.515477|7.456014|10.436883|5.603838|3.391919|5.975873|2.729220|4.692233|2.346422|2.258088|2.665603|2.530833|2.023362|1.898672|1.632592|1.537258|1.383342|1.319993|1.379390|1.532126|2.451986|36.858105| |3.867219|5.300551|7.471357|5.290413|7.817015|6.336779|4.995581|7.227919|9.181164|4.858034|2.963442|5.156670|2.464630|4.342485|2.121504|2.016125|2.414122|2.326791|1.865432|1.784415|1.517008|1.427067|1.294468|1.244210|1.302879|1.438580|2.138203|13.728792|36.858105| |3.088812|4.018826|4.977241|4.003328|6.388506|4.872059|3.703312|5.669547|6.158863|3.996091|2.489493|4.307739|2.143357|3.812734|1.876060|1.791327|2.174896|2.105401|1.675701|1.616389|1.387997|1.317266|1.203317|1.156572|1.203913|1.318163|1.889141|7.899862|13.727945|36.858105| |2.898974|3.761253|4.401990|3.753419|6.364770|4.404772|3.180800|4.877913|5.108678|3.714308|2.342246|4.058086|2.038034|3.602810|1.807701|1.746200|2.128404|2.048731|1.617275|1.551815|1.354609|1.297049|1.185931|1.133728|1.171927|1.278855|1.857352|6.820859|7.929436|13.783957|36.858105| |3.247284|4.351043|4.993898|4.362891|7.759753|4.793639|3.304762|4.947233|5.299312|4.020968|2.538426|4.423505|2.181177|3.797335|1.941473|1.896821|2.295152|2.184354|1.717447|1.625736|1.435237|1.378402|1.253357|1.190312|1.226770|1.343353|2.052395|7.898930|6.894037|7.969141|13.738857|36.858105| |4.189644|6.137492|7.510089|6.201620|10.839764|6.155341|4.120511|5.876434|6.872219|4.895352|3.043263|5.352905|2.519994|4.315269|2.215570|2.168536|2.580133|2.433061|1.922064|1.795665|1.578360|1.504929|1.356709|1.285886|1.331309|1.470672|2.382334|13.667489|7.962804|6.892196|7.928939|13.777354|36.858105| |17.572239|8.734487|6.576677|5.488367|8.058639|7.080212|5.925960|8.895267|9.434816|5.653240|4.216108|9.149023|3.178580|5.045681|2.851218|2.862221|3.316714|3.049045|2.392724|2.149551|1.935786|1.769535|1.579686|1.525409|1.628850|1.840764|3.246147|4.434328|3.769867|2.991522|2.730493|2.952040|3.689088|0.500000| |17.580343|8.732412|6.626453|6.919759|11.152500|7.972498|5.414436|7.825406|7.771570|6.611482|5.114329|11.746714|3.682680|5.600563|3.338949|3.478780|3.892821|3.460914|2.697467|2.344135|2.151995|1.979898|1.740103|1.652208|1.749281|1.994768|4.249917|4.443940|3.530062|2.865718|2.730184|3.092114|3.978142|0.302160|0.500000| |17.560068|8.865831|5.419715|4.725113|7.793389|5.527018|4.115658|6.261757|6.475592|4.658770|3.505387|7.468833|2.766163|4.370285|2.585021|2.708545|3.184781|2.866181|2.189727|1.946760|1.838730|1.712201|1.534159|1.468938|1.547328|1.731732|3.212593|4.067019|3.350890|2.785227|2.666014|2.984883|3.715266|0.302384|0.302158|0.500000| |8.824204|17.531390|8.927000|5.520345|8.356884|6.075859|4.798314|6.882500|9.331931|4.691050|3.187000|6.182120|2.536722|4.195839|2.272838|2.270048|2.692603|2.504961|1.957105|1.799634|1.621726|1.518648|1.371222|1.316720|1.382807|1.535097|2.548524|7.044088|5.523188|4.234075|3.878822|4.307647|5.688182|0.210318|0.172271|0.213058|0.500000| |8.861177|17.600506|8.906195|6.867951|11.801511|6.537400|4.474966|6.308119|7.646214|5.149638|3.500778|6.783640|2.755544|4.472505|2.486292|2.533362|2.965448|2.709742|2.105163|1.901606|1.737729|1.641164|1.468875|1.392700|1.450962|1.616911|2.945984|7.005587|4.810551|3.881482|3.863814|4.761071|6.904164|0.172772|0.209194|0.215633|0.304342|0.500000| |5.951288|6.844128|8.778358|5.857010|7.723174|8.302682|9.370032|13.036826|26.070440|5.944590|3.831503|7.121476|2.987358|5.099274|2.537296|2.397072|2.821068|2.705789|2.186600|2.060786|1.738302|1.594653|1.436023|1.394295|1.487776|1.667135|2.544318|6.345357|6.246126|4.342803|3.537580|3.554871|4.391754|0.195515|0.140362|0.129928|0.194477|0.139282|0.500000| |3.472427|3.500942|4.450537|6.151419|9.706417|12.868660|6.598682|10.992258|6.444510|26.043979|9.343071|10.886421|7.622743|14.995697|4.865446|3.896056|4.294503|4.301867|3.885299|3.689247|2.587790|2.327073|2.005435|1.899129|2.033666|2.371501|3.705551|3.773985|3.411781|2.872664|2.663670|2.828611|3.333776|0.096747|0.107964|0.081206|0.084269|0.090619|0.108491|0.500000| |2.162808|2.011347|2.180464|2.509611|4.338222|4.004011|2.770318|5.335247|3.163328|4.937827|4.230349|6.609560|6.083857|12.162570|6.467713|4.573087|6.057593|8.070514|8.936764|17.589919|4.972996|3.821754|3.220782|3.220812|3.822363|4.968040|3.431158|1.936557|1.835766|1.653798|1.571467|1.633739|1.807071|0.062003|0.066104|0.055033|0.051212|0.053236|0.060314|0.106163|0.500000| |2.079444|1.974905|2.159410|2.540463|4.516700|3.971432|2.636371|4.895108|3.047222|4.996619|4.101440|6.180303|6.099633|12.931674|6.493460|4.618134|6.129176|8.135277|8.980886|17.619484|4.994516|4.159303|3.413451|3.225284|3.569701|4.446650|3.469142|1.951116|1.836615|1.671036|1.608757|1.684820|1.853506|0.058321|0.063901|0.052959|0.049988|0.053136|0.057330|0.110480|0.304197|0.500000| |1.908663|1.783740|1.900935|2.176987|3.863749|3.333241|2.278056|4.256202|2.687591|4.001576|3.365407|5.433028|4.569029|8.499682|5.492092|4.396045|6.533677|9.820907|8.890506|17.645948|7.132315|5.288763|4.367689|4.341015|5.193334|6.988730|3.267337|1.715446|1.620546|1.481050|1.427735|1.491777|1.633518|0.053854|0.058293|0.049391|0.045573|0.047998|0.051435|0.084843|0.300219|0.300369|0.500000| |1.839567|1.710314|1.752327|2.011974|3.757426|2.872915|1.909069|3.383611|2.356410|3.312617|2.783733|4.789784|3.341583|5.470606|4.346492|4.864899|9.089506|9.885496|5.211439|4.334960|8.946816|17.745968|8.883399|5.634222|4.951445|5.648917|3.899788|1.593357|1.469046|1.357577|1.344784|1.438567|1.572407|0.050102|0.056963|0.048971|0.043424|0.047536|0.045010|0.066718|0.098472|0.112452|0.128810|0.500000| |1.503104|1.407603|1.433750|1.600537|2.950768|2.275606|1.552066|2.777134|1.942908|2.549736|2.080904|3.620099|2.403396|4.084645|2.886645|3.070155|5.183278|5.698158|3.397190|3.201169|5.660335|8.940429|17.723503|8.907311|5.646777|4.952672|2.649389|1.323069|1.238347|1.157378|1.146405|1.212873|1.306434|0.041277|0.045540|0.040455|0.036327|0.039048|0.037637|0.051807|0.077186|0.083392|0.100586|0.214337|0.500000| |1.403538|1.308536|1.333028|1.464972|2.650617|2.108238|1.469864|2.673824|1.837004|2.341703|1.909178|3.342959|2.191724|3.781872|2.572376|2.636800|4.313292|4.925549|3.069974|3.062723|4.961391|5.643805|8.909701|17.721297|8.918197|5.644647|2.271952|1.228521|1.162828|1.086066|1.066019|1.116065|1.199333|0.039108|0.042059|0.037800|0.034074|0.035901|0.035948|0.047753|0.077182|0.077256|0.099831|0.123908|0.214739|0.500000| |1.533676|1.414017|1.446278|1.584950|2.820119|2.325562|1.644331|3.045766|2.029013|2.597340|2.152561|3.782755|2.502363|4.326140|2.947461|2.917158|4.712232|5.677597|3.633347|3.741128|5.658070|4.949573|5.644888|8.910787|17.723626|8.931551|2.440243|1.317160|1.251696|1.158461|1.124308|1.171079|1.267037|0.043368|0.045936|0.041030|0.036837|0.038291|0.039863|0.052947|0.098312|0.088763|0.125449|0.107508|0.124086|0.214766|0.500000| |1.896852|1.721798|1.774575|1.980197|3.496995|2.972485|2.086987|3.902245|2.513290|3.414295|2.958918|5.184406|3.615487|6.075535|4.553672|4.318663|7.098505|9.764836|6.180469|6.022155|8.930430|5.642617|4.953428|5.640241|8.891617|17.728762|3.315120|1.582289|1.490501|1.358459|1.308832|1.369739|1.504559|0.053986|0.057759|0.050023|0.044300|0.046194|0.048940|0.069078|0.159129|0.126000|0.197634|0.124421|0.107541|0.124022|0.214767|0.500000| |3.962919|3.237258|3.129670|3.741140|6.918043|5.240587|3.374971|5.684323|4.128222|5.860505|5.863009|13.609587|5.239542|7.000088|6.146382|8.898986|8.491446|6.280617|4.528158|3.394695|3.559235|3.160936|2.610335|2.408425|2.573330|3.099689|17.631707|2.556414|2.223980|1.943004|1.892958|2.085551|2.443672|0.105126|0.139877|0.103142|0.077316|0.088162|0.077061|0.101614|0.091102|0.087760|0.083803|0.092007|0.066489|0.059206|0.065126|0.088612|0.500000| |3.050082|2.653199|2.583562|3.062565|5.909002|4.176235|2.676334|4.520207|3.343213|4.696459|4.292701|8.468660|4.320805|6.110823|5.468851|9.034396|10.488332|6.835696|4.445540|3.298550|3.968485|3.745501|3.015533|2.663714|2.743000|3.261199|17.609593|2.215904|1.945197|1.741732|1.727695|1.909285|2.186137|0.079747|0.101957|0.081721|0.064621|0.074680|0.062784|0.085722|0.084409|0.086249|0.084066|0.114991|0.077829|0.065036|0.067772|0.088474|0.299901|0.500000| |3.666102|3.238387|3.252782|4.156921|8.355953|5.620999|3.359261|5.485657|4.110746|6.572995|6.186108|11.877720|5.704449|7.634914|6.432444|8.861404|8.135492|6.175922|4.594047|3.464881|3.475198|3.226394|2.626452|2.353010|2.446301|2.910285|17.581859|2.722377|2.329067|2.051198|2.032465|2.279081|2.678002|0.093651|0.128618|0.093779|0.076205|0.091405|0.074748|0.114608|0.089663|0.094159|0.084590|0.098552|0.068045|0.057918|0.061223|0.080699|0.303152|0.300420|0.500000| |3.834876|4.954759|6.914454|4.952068|7.081923|6.469584|5.624269|8.347300|10.602718|4.938163|3.022483|5.263085|2.511767|4.458661|2.145948|2.018207|2.418597|2.347700|1.893249|1.823928|1.531005|1.429729|1.298319|1.255220|1.322468|1.462448|2.115367|8.905340|17.759641|8.957393|5.658802|4.966537|5.651437|0.108856|0.096549|0.091483|0.145527|0.118760|0.216323|0.096955|0.052686|0.051928|0.045935|0.040626|0.034368|0.032579|0.035423|0.042368|0.061578|0.053213|0.063218|0.500000| |2.725677|3.391808|4.068916|3.375783|5.401349|4.293345|3.343402|5.312322|5.391363|3.610214|2.275468|3.929525|1.991848|3.577812|1.750567|1.664157|2.036615|1.986194|1.580717|1.539766|1.318071|1.250472|1.148091|1.108538|1.155112|1.259650|1.736373|5.636216|8.929861|17.715489|8.919528|5.655161|4.961864|0.074843|0.070395|0.069000|0.100281|0.089964|0.109268|0.073107|0.043948|0.044196|0.039355|0.035648|0.030680|0.028996|0.030994|0.036118|0.049588|0.044624|0.051854|0.217025|0.500000| 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