Version2.0 2020-04-08T01:00:21Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 26-Jan-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)CCCN2S(=O)(=O)c3ccc(cc3)NC(=O)C4c5ccccc5Oc6c4cccc6 C59342743 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)CCCN2S(=O)(=O)c3ccc(cc3)NC(=O)C4c5ccccc5Oc6c4cccc6 C01[X(C29H24N2O4S1)] 174 C1 592 O=C(C1c2ccccc2Oc2c1cccc2)Nc1ccc(cc1)S(=O)(=O)N1CCCc2c1cccc2 O=C(C1c2ccccc2Oc2c1cccc2)Nc1ccc(cc1)S(=O)(=O)N1CCCc2c1cccc2 O=C(Nc1ccc(cc1)[S](=O)(=O)N2CCCc3ccccc23)C4c5ccccc5Oc6ccccc46 InChIKey=ZSGHYLPAIFPBPD-UHFFFAOYSA-N InChI=1S/C29H24N2O4S/c32-29(28-23-10-2-5-13-26(23)35-27-14-6-3-11-24(27)28)30-21-15-17-22(18-16-21)36(33,34)31-19-7-9-20-8-1-4-12-25(20)31/h1-6,8,10-18,28H,7,9,19H2,(H,30,32) InChI=1/C29H24N2O4S/c32-29(28-23-10-2-5-13-26(23)35-27-14-6-3-11-24(27)28)30-21-15-17-22(18-16-21)36(33,34)31-19-7-9-20-8-1-4-12-25(20)31/h1-6,8,10-18,28H,7,9,19H2,(H,30,32)/f/h30H c1ccc2c(c1)CCCN2S(=O)(=O)c3ccc(cc3)NC(=O)C4c5ccccc5Oc6c4cccc6 C01[X(C29H24N2O4S1)] 174 C01 592 O=C(C1c2ccccc2Oc2c1cccc2)Nc1ccc(cc1)S(=O)(=O)N1CCCc2c1cccc2 O=C(C1c2ccccc2Oc2c1cccc2)Nc1ccc(cc1)[S@](=O)(N1CCCc2c1cccc2)O O[S](=O)(N1CCCc2ccccc12)c3ccc(NC(=O)C4c5ccccc5Oc6ccccc46)cc3 InChIKey=RNANKJKBMUIEHP-UHFFFAOYSA-N InChI=1S/C29H25N2O4S/c32-29(28-23-10-2-5-13-26(23)35-27-14-6-3-11-24(27)28)30-21-15-17-22(18-16-21)36(33,34)31-19-7-9-20-8-1-4-12-25(20)31/h1-6,8,10-18,28H,7,9,19H2,(H,30,32)(H,33,34) InChI=1/C29H25N2O4S/c32-29(28-23-10-2-5-13-26(23)35-27-14-6-3-11-24(27)28)30-21-15-17-22(18-16-21)36(33,34)31-19-7-9-20-8-1-4-12-25(20)31/h1-6,8,10-18,28H,7,9,19H2,(H,30,32)(H,33,34)/f/h30,33H 3859.3472639509 -1917.9801193 1-A 24483.0853 130 462 592 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.19680 -20.62499 -20.54953 -20.54152 -20.54112 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2100.88 2135.03 2161.95 2193.57 2210.80 2243.09 2332.58 2339.50 2339.67 2340.22 2368.14 2382.18 2386.69 2398.23 2407.15 2416.93 2465.79 2553.01 2561.43 2578.29 2592.72 2598.68 2601.36 2605.61 2627.08 2826.95 4598.90 4641.74 4661.82 4671.52 4688.33 4714.63 4818.26 4829.80 4834.98 4837.26 4843.10 4845.49 4852.87 4861.05 4868.35 4877.72 4880.11 4892.33 4893.26 4893.77 4911.59 4924.26 4995.41 5571.93 0.510298 0.537162 0.538106 0.447614 -1917.469821 -1917.442957 -1917.442013 -1917.532506 3.035150D-04 MUNgauss RevisionA2.0 retrievium 08-Apr-2020 DUDE c1ccc2c(c1)CCCN2S(=O)(=O)c3ccc(cc3)NC(=O)C4c5ccccc5Oc6c4cccc6 C59342743 RHF 6-31G(d) (6D,10F) C1 496.145679 |X|Y|Z| 140.044629 60.958719 33.979434 66.197178 33 6 7 8 16 29 2 1 1 |36.858105| |13.737295|36.858105| |7.961255|13.800851|36.858105| |6.872747|7.921552|13.697641|36.858105| |7.872333|6.815365|7.889709|13.694704|36.858105| |13.801454|7.964644|6.919120|7.978835|13.684351|36.858105| 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|2.130033|2.512895|2.761238|2.458401|2.093664|1.982450|1.868109|1.928488|2.193234|3.479535|19.588471|4.603572|4.435977|3.680683|4.320791|6.277654|7.637683|5.160978|3.895498|19.034334|36.858105| |2.086724|2.454784|2.733693|2.461992|2.089268|1.960003|1.878094|1.959174|2.262266|3.545373|19.599011|4.706044|4.329070|3.621643|4.503526|6.589316|6.513082|4.443184|3.602804|11.440515|15.907318|73.516695| |1.890550|2.184563|2.327954|2.089289|1.825276|1.756450|1.643331|1.680348|1.871046|2.910049|16.257516|3.844174|3.788788|2.897013|3.223057|4.189641|4.993239|3.976925|3.120299|10.572600|12.395836|14.260305|36.858105| |1.713956|1.946325|2.080494|1.911798|1.687940|1.615825|1.542976|1.591469|1.754480|2.695343|15.366353|3.702768|3.616135|2.683977|2.942694|3.689866|4.297139|3.588829|2.887895|8.181996|7.644362|10.540609|12.538063|36.858105| |1.599788|1.801586|1.942743|1.815184|1.607574|1.526386|1.487850|1.552027|1.716313|2.599022|14.821568|3.657779|3.450231|2.542321|2.840977|3.502948|3.795936|3.157300|2.645150|6.554345|6.131006|10.036638|7.507616|13.668936|36.858105| |1.472260|1.636859|1.759924|1.667965|1.493203|1.416920|1.397383|1.462892|1.600362|2.396152|13.776619|3.441867|3.243170|2.304553|2.522487|2.982334|3.191228|2.780529|2.395147|5.166567|4.362057|7.294165|4.999845|7.889229|13.813748|36.858105| |1.439370|1.590726|1.695807|1.608754|1.450858|1.384337|1.358537|1.414156|1.528899|2.291962|13.269017|3.288785|3.182270|2.200910|2.340378|2.713467|2.987012|2.712147|2.337545|4.797664|3.797712|6.098969|4.425222|6.838682|7.959901|13.701683|36.858105| |1.518069|1.684337|1.781515|1.671860|1.506641|1.447602|1.398095|1.441838|1.553401|2.353213|13.633140|3.316783|3.305817|2.286278|2.391342|2.790888|3.204202|2.963140|2.494427|5.318391|4.074133|6.190542|5.002308|7.885924|6.890002|7.936214|13.822125|36.858105| |1.659668|1.866395|1.973181|1.821307|1.625131|1.565520|1.489366|1.527758|1.659964|2.546350|14.652467|3.511214|3.527031|2.519925|2.660880|3.209089|3.823544|3.434598|2.782051|6.887724|5.420200|7.646333|7.553540|13.783697|7.996963|6.901174|7.974648|13.725215|36.858105| |1.732389|1.949754|2.030297|1.853182|1.660495|1.617403|1.509026|1.529151|1.648873|2.546674|14.585129|3.430368|3.568101|2.503753|2.574761|3.059199|3.762713|3.546972|2.842059|6.736718|4.890172|6.783163|6.588971|7.921972|5.217077|4.622972|5.288028|8.160313|13.987416|73.516695| |1.850758|2.105205|2.167278|1.940481|1.732555|1.702849|1.555785|1.561207|1.690613|2.628948|14.779525|3.427157|3.601737|2.555433|2.635478|3.160930|3.935865|3.676441|2.909102|7.277419|5.339433|7.221349|7.557332|6.825415|4.561294|3.829641|4.028356|5.324504|8.100186|24.960070|36.858105| |1.944162|2.244840|2.330824|2.062174|1.818810|1.780152|1.623052|1.632720|1.794172|2.802300|15.533697|3.601077|3.704563|2.732260|2.909078|3.616925|4.475925|3.892282|3.043538|8.927382|7.424262|9.459064|12.579260|7.624612|5.013047|3.886697|3.775531|4.568064|6.827385|14.102283|13.772018|36.858105| |2.043905|2.374831|2.415599|2.098679|1.856800|1.841967|1.640741|1.629990|1.791383|2.798454|15.108812|3.465205|3.604792|2.622533|2.777272|3.375205|4.043346|3.596280|2.894302|7.335031|5.894174|8.354990|7.517698|5.011366|3.807382|3.076825|2.969034|3.433492|4.561172|9.284054|7.994938|13.653720|36.858105| |2.036403|2.338021|2.314211|2.007097|1.803190|1.818284|1.590313|1.559914|1.690378|2.629833|14.112056|3.212936|3.432836|2.391758|2.457537|2.867524|3.404695|3.228057|2.671196|5.711187|4.235605|6.300393|5.003671|3.884845|3.076440|2.615786|2.603502|3.032254|3.827525|8.221136|6.891542|7.878247|13.824875|36.858105| |1.929961|2.181693|2.155028|1.895797|1.720105|1.736741|1.527974|1.498553|1.604418|2.487495|13.558701|3.092147|3.355444|2.274176|2.289404|2.628157|3.154538|3.108546|2.583809|5.210721|3.715306|5.495397|4.427713|3.773980|2.968553|2.603717|2.688670|3.234604|4.026138|9.407181|7.966387|6.832623|7.965121|13.687876|36.858105| |1.844190|2.077945|2.091467|1.866149|1.687861|1.683276|1.511889|1.498557|1.603841|2.485917|13.835539|3.180844|3.429430|2.338965|2.355268|2.729098|3.336036|3.284244|2.681847|5.675512|4.006419|5.757098|5.003414|4.564522|3.431896|3.032022|3.233922|4.115750|5.318431|14.514416|13.701040|7.879733|6.894910|7.933527|13.832284|36.858105| |17.715858|8.896365|5.652969|4.951805|5.619850|8.933466|4.102143|3.207962|3.167555|4.906568|21.738481|4.495653|5.704082|2.945082|2.626267|2.424640|2.457339|2.711493|3.000447|2.999763|1.986301|3.443693|1.792468|1.626290|1.513832|1.396644|1.371326|1.450668|1.583786|2.957975|1.784812|1.864174|1.976542|1.999236|1.901926|1.800626|0.500000| |8.892058|17.719443|8.942631|5.640651|4.922317|5.653545|3.536893|3.071143|3.336470|5.670566|25.432017|5.093757|6.280972|3.866166|3.492043|3.305757|3.411522|3.753400|4.027859|4.086896|2.645975|4.547165|2.318499|2.033177|1.859917|1.676863|1.630898|1.740256|1.948527|3.656792|2.259567|2.425806|2.622950|2.612631|2.407497|2.251145|0.213848|0.500000| |5.657571|8.935403|17.765489|8.934322|5.637102|4.980486|4.071651|3.901059|4.798635|9.806588|41.223057|7.606674|8.760736|6.936817|6.136852|5.173833|4.851606|5.217559|6.193306|5.161381|3.247665|5.739084|2.653669|2.331914|2.167251|1.936309|1.849416|1.944362|2.180374|3.967924|2.398124|2.626923|2.719183|2.550420|2.340913|2.277682|0.124208|0.215537|0.500000| |8.947451|5.658548|4.974188|5.667228|8.939104|17.693651|7.106164|4.548219|3.985082|5.666472|24.079222|5.059332|6.473545|2.923775|2.568994|2.274837|2.232477|2.454393|2.834513|2.679837|1.784144|3.137006|1.600702|1.483953|1.407090|1.314933|1.289099|1.345332|1.444964|2.653901|1.565142|1.625238|1.679572|1.668320|1.603989|1.555405|0.215939|0.124250|0.107966|0.500000| |4.706224|4.048751|4.365349|5.931623|9.007909|6.918585|17.520251|8.845051|6.351041|7.112799|27.660419|6.209833|6.905855|3.051561|2.746800|2.338516|2.189935|2.336924|2.742947|2.592417|1.749465|3.145583|1.549473|1.451975|1.404310|1.319035|1.279419|1.313308|1.398067|2.515405|1.463134|1.530974|1.557395|1.512914|1.448163|1.425325|0.110744|0.092023|0.100963|0.197380|0.500000| |4.638381|3.966266|4.258362|5.804697|8.899673|6.859006|17.555724|8.814815|5.581938|6.977060|30.536714|6.631740|8.548184|3.230867|2.772387|2.353192|2.253030|2.481748|2.986872|2.651800|1.760763|3.119909|1.565034|1.480105|1.424578|1.346371|1.318515|1.360299|1.441564|2.607690|1.506016|1.555622|1.567723|1.530682|1.484467|1.472606|0.109625|0.090258|0.098422|0.199152|0.304493|0.500000| |3.270364|3.125758|3.616899|4.890489|5.536320|4.124505|8.816536|17.545848|8.853792|7.614852|32.035063|8.136727|7.581679|3.249369|2.958230|2.444436|2.228327|2.347821|2.790103|2.610702|1.768461|3.212295|1.554486|1.479751|1.453190|1.376773|1.329438|1.348001|1.420237|2.517417|1.441783|1.506474|1.503945|1.440489|1.384806|1.384893|0.078630|0.074103|0.090500|0.110499|0.226911|0.199042|0.500000| |3.516423|3.433900|4.104177|5.788723|6.215553|4.402075|8.798406|17.578823|8.919155|9.524680|45.894713|11.019831|11.844173|4.061238|3.443792|2.768757|2.555540|2.784200|3.469415|2.930152|1.939938|3.475941|1.693110|1.618880|1.578987|1.497404|1.455356|1.484480|1.564545|2.783351|1.585673|1.644713|1.626577|1.557086|1.508321|1.520504|0.083037|0.080542|0.102344|0.113357|0.175997|0.224575|0.303585|0.500000| |3.904486|4.054292|5.165328|7.226287|6.516872|4.624618|6.901145|8.797895|17.576140|12.615071|38.328410|9.120707|7.733033|4.121447|3.949135|3.149116|2.743490|2.801727|3.319695|3.145018|2.137500|3.955050|1.830092|1.701150|1.665008|1.545300|1.469912|1.492367|1.600600|2.827743|1.643340|1.757087|1.773418|1.674635|1.576445|1.562588|0.090114|0.094507|0.131541|0.111943|0.184082|0.139105|0.210171|0.173747|0.500000| |3.177599|3.355076|4.276427|5.704049|4.959418|3.655295|5.496946|8.781515|17.698063|12.420663|49.419666|14.699567|9.076502|4.688009|4.460768|3.391944|2.895583|2.959461|3.589325|3.266929|2.206434|4.087432|1.876218|1.776308|1.758083|1.646832|1.565084|1.575741|1.673675|2.924422|1.672205|1.775454|1.754777|1.642743|1.561560|1.573323|0.075074|0.080652|0.115618|0.090586|0.134555|0.124133|0.211668|0.213406|0.302174|0.500000| |2.879088|3.413944|4.477178|4.536642|3.461420|2.898487|3.136466|3.595737|4.807373|8.190495|47.308368|12.103507|8.049953|8.918657|17.743575|8.967218|5.654952|4.968425|5.646330|5.659449|3.746831|7.243628|2.879966|2.657944|2.631807|2.362337|2.172544|2.183235|2.393864|4.079141|2.339948|2.582412|2.487589|2.212436|2.057030|2.104414|0.069417|0.088764|0.150411|0.070008|0.078780|0.077364|0.088076|0.099339|0.123065|0.144990|0.500000| |2.457665|2.945580|3.520440|3.225835|2.611465|2.353366|2.334372|2.506345|3.033636|4.929550|27.866286|6.728097|5.702094|5.648362|8.944570|17.839592|8.890001|5.634912|4.940729|9.533019|6.863281|15.180960|4.435033|3.862918|3.798578|3.161662|2.783717|2.802377|3.224663|5.318276|3.092381|3.632519|3.387854|2.817323|2.545579|2.636406|0.061477|0.082129|0.120575|0.057796|0.060138|0.059471|0.063138|0.069468|0.081542|0.087070|0.216199|0.500000| |2.878478|3.457246|3.814000|3.330977|2.794288|2.648674|2.403082|2.420374|2.655228|4.514790|27.906720|5.852959|6.975825|5.669107|4.965525|5.626250|8.890998|17.707458|8.959947|10.052256|4.838849|7.105781|4.023675|3.669670|3.124047|2.775701|2.783703|3.140009|3.673420|7.080611|4.147869|4.184130|3.823097|3.527799|3.514731|3.778990|0.073186|0.099325|0.121623|0.064910|0.060010|0.064350|0.059364|0.069936|0.068702|0.071614|0.107773|0.123870|0.500000| |3.637126|4.300038|5.140154|4.850362|3.930271|3.517666|3.312978|3.357802|3.621171|6.626690|47.375719|8.462233|13.740030|8.932774|5.647148|4.935013|5.628473|8.919266|17.764921|5.744063|3.278727|5.376953|2.753372|2.587431|2.369541|2.183937|2.168078|2.326414|2.555091|4.717871|2.703608|2.755109|2.642397|2.507665|2.473182|2.559744|0.087920|0.111888|0.152603|0.084008|0.078598|0.089208|0.078688|0.100741|0.088704|0.095157|0.124284|0.107379|0.215579|0.500000| |2.342707|2.779742|3.012199|2.643578|2.254304|2.155390|1.982800|2.016454|2.244655|3.649172|21.258328|4.791911|5.030744|4.104037|4.303019|5.748506|9.379878|7.707712|4.948901|26.059807|9.488783|10.893244|7.595837|6.123202|4.586847|3.720607|3.621960|4.233345|5.677009|10.787814|6.733581|7.659270|5.932360|4.741534|4.507309|5.117828|0.060758|0.081908|0.097393|0.053659|0.050855|0.052600|0.050696|0.057152|0.059717|0.061710|0.098296|0.143268|0.236997|0.116910|0.500000| |1.799252|2.068169|2.194037|1.975474|1.735356|1.673799|1.569373|1.604580|1.790609|2.751299|15.088070|3.600627|3.494447|2.630900|2.962043|3.769473|4.191432|3.376437|2.758096|7.920777|9.163520|13.967790|17.594600|8.934107|6.953018|4.677887|3.988846|4.264538|5.801869|9.036306|5.800934|8.931810|6.951031|4.678168|3.988830|4.263743|0.047556|0.061019|0.069163|0.042522|0.041416|0.041392|0.041492|0.044608|0.049108|0.049958|0.075407|0.114962|0.093153|0.068062|0.151779|0.500000| |1.612567|1.821022|1.975560|1.847057|1.629205|1.540951|1.509218|1.580820|1.764868|2.661265|15.000909|3.729658|3.440227|2.570067|2.948199|3.668429|3.791352|3.071096|2.608921|6.377224|6.360179|11.795419|7.006349|8.942056|17.718682|8.933533|5.651475|4.960980|5.681495|7.481356|3.944154|4.570619|3.675463|2.940890|2.756436|3.068900|0.042270|0.052139|0.061551|0.039396|0.039709|0.039897|0.041213|0.044409|0.047843|0.050423|0.077071|0.115505|0.082320|0.064343|0.117972|0.203377|0.500000| |1.399177|1.546791|1.667222|1.594718|1.433117|1.355388|1.351866|1.423336|1.557243|2.306405|13.211233|3.347044|3.095478|2.174161|2.393125|2.777203|2.873985|2.515861|2.218572|4.475244|3.752076|6.592026|4.081292|5.626139|8.938959|17.730358|8.885439|5.645352|4.967639|6.519016|3.160453|3.246105|2.679355|2.307995|2.280946|2.593391|0.036850|0.043771|0.050726|0.035046|0.035551|0.036154|0.037417|0.040440|0.041829|0.044797|0.063352|0.082711|0.068848|0.056355|0.088025|0.110507|0.215311|0.500000| |1.349734|1.478951|1.572995|1.505339|1.368050|1.305520|1.290781|1.345895|1.444946|2.147346|12.439284|3.106801|3.002325|2.024677|2.132496|2.415941|2.618508|2.426585|2.138134|4.061992|3.147663|5.169860|3.541043|4.934527|5.654612|8.891322|17.721984|8.961426|5.664577|7.595446|3.361659|3.131347|2.554492|2.292610|2.383962|2.824672|0.035790|0.041922|0.047249|0.033934|0.033810|0.034931|0.035297|0.038578|0.038538|0.041183|0.055504|0.068497|0.069111|0.055718|0.085022|0.090734|0.124155|0.213961|0.500000| |1.473309|1.622565|1.702784|1.602724|1.456052|1.405888|1.354214|1.390351|1.483692|2.241703|12.999660|3.151371|3.196921|2.149617|2.205249|2.519310|2.896939|2.773777|2.367326|4.666845|3.445418|5.281555|4.099318|5.644163|4.962999|5.628186|8.873263|17.739622|8.963078|13.425010|4.935898|4.022983|3.139460|2.883676|3.178937|4.098276|0.039281|0.046543|0.051144|0.036445|0.035324|0.036813|0.036136|0.039884|0.039524|0.041667|0.055979|0.069252|0.083088|0.062409|0.105115|0.098699|0.107698|0.123703|0.213884|0.500000| |2.086790|2.442033|2.495511|2.156017|1.897200|1.877708|1.672990|1.664269|1.847281|2.879683|15.288045|3.517197|3.593477|2.651289|2.870855|3.512326|4.036100|3.476415|2.849577|7.093237|6.076428|9.228332|7.006988|4.566777|3.674344|2.940263|2.756025|3.069005|3.942391|7.482213|5.676770|8.928071|17.696961|8.947561|5.654401|4.961768|0.055880|0.075151|0.078784|0.047420|0.044327|0.044070|0.042723|0.045778|0.051250|0.050269|0.072208|0.100503|0.098694|0.071481|0.146408|0.203342|0.102963|0.072479|0.066331|0.077312|0.500000| 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