Version2.0 2020-02-18T03:12:32Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 03-Jan-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOc1c(n(c-2c1CCC(=O)c3c2nccc3S(=O)(=O)Oc4ccccc4)c5ccccc5O)C C39459399 RHF 6-31G(d) (6D,7F) CCOc1c(n(c-2c1CCC(=O)c3c2nccc3S(=O)(=O)Oc4ccccc4)c5ccccc5O)C C01[X(C27H24N2O6S1)] 174 C1 592 CCOc1c(C)n(c2c1CCC(=O)c1c2nccc1S(=O)(=O)Oc1ccccc1)c1ccccc1O CCOc1c(C)n(c2c1CCC(=O)c1c2nccc1S(=O)(=O)Oc1ccccc1)c1ccccc1O CCOc1c(C)n(c2ccccc2O)c3c1CCC(=O)c4c(ccnc34)[S](=O)(=O)Oc5ccccc5 InChIKey=XJFUFLJZXPLOCD-UHFFFAOYSA-N InChI=1S/C27H24N2O6S/c1-3-34-27-17(2)29(20-11-7-8-12-21(20)30)26-19(27)13-14-22(31)24-23(15-16-28-25(24)26)36(32,33)35-18-9-5-4-6-10-18/h4-12,15-16,30H,3,13-14H2,1-2H3 InChI=1/C27H24N2O6S/c1-3-34-27-17(2)29(20-11-7-8-12-21(20)30)26-19(27)13-14-22(31)24-23(15-16-28-25(24)26)36(32,33)35-18-9-5-4-6-10-18/h4-12,15-16,30H,3,13-14H2,1-2H3 CCOc1c(n(c-2c1CCC(=O)c3c2nccc3S(=O)(=O)Oc4ccccc4)c5ccccc5O)C C01[X(C27H24N2O6S1)] 174 C01 592 CCOc1c(C)n(c2c1CCC(=O)c1c2nccc1S(=O)(=O)Oc1ccccc1)c1ccccc1O CCO[C@H]1[C@@H](C)N([C@@H]2[C@H]1CCC(=O)c1c2nccc1S(=O)(=O)Oc1ccccc1)c1ccccc1O CCO[C@H]1[C@@H](C)N([C@@H]2[C@H]1CCC(=O)c3c2nccc3[S](=O)(=O)Oc4ccccc4)c5ccccc5O InChIKey=BPWOBABQAMOUAJ-KVQHCOEKSA-N InChI=1S/C27H28N2O6S/c1-3-34-27-17(2)29(20-11-7-8-12-21(20)30)26-19(27)13-14-22(31)24-23(15-16-28-25(24)26)36(32,33)35-18-9-5-4-6-10-18/h4-12,15-17,19,26-27,30H,3,13-14H2,1-2H3/t17-,19-,26-,27+/m1/s1 InChI=1/C27H28N2O6S/c1-3-34-27-17(2)29(20-11-7-8-12-21(20)30)26-19(27)13-14-22(31)24-23(15-16-28-25(24)26)36(32,33)35-18-9-5-4-6-10-18/h4-12,15-17,19,26-27,30H,3,13-14H2,1-2H3/t17-,19-,26-,27+/m1/s1 4259.5310031575 -1991.8964691 1-A 16656.4131 132 460 592 |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|A|A| -92.24498 -20.64490 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|2.056346|2.406081|4.797266|3.288309|3.404444|6.006145|5.264915|4.051014|3.771199|3.663684|4.493951|6.978045|6.989752|8.369786|19.668426|36.858105| |1.989831|2.311084|4.497141|3.007266|2.995916|5.039434|4.548178|3.758130|3.759595|3.916823|4.961626|7.669515|7.924966|7.005824|10.924937|13.806266|36.858105| |2.197234|2.589421|4.971092|3.338418|3.205443|5.319607|5.121103|4.371277|4.600915|5.226443|7.363802|10.607935|13.771080|8.018792|9.442608|8.053736|13.742045|36.858105| |2.000071|2.293652|4.258899|2.721168|2.565607|4.005272|3.629354|3.392041|3.795646|4.638447|5.860642|9.344046|6.847833|4.698945|5.733801|4.778210|7.044005|10.705564|388.023441| |1.805417|2.028810|3.800795|2.390406|2.268369|3.500099|3.085309|2.905665|3.240367|3.685323|4.231283|6.760788|5.007557|3.898056|5.106263|4.456383|6.493293|7.352860|95.531123|73.516695| |2.183998|2.504367|4.558305|2.859850|2.610735|3.951367|3.611838|3.584832|4.265218|5.798209|6.858511|10.822781|6.361043|4.342033|4.999898|3.841406|4.960759|7.306148|95.232106|13.707500|73.516695| |1.825784|2.086293|3.808050|2.421428|2.346903|3.664208|3.164804|2.900770|3.077651|3.702565|4.764844|8.646980|5.262634|3.967285|5.023386|4.207313|5.806081|7.200010|85.795857|14.287875|13.749322|73.516695| |1.874944|2.157402|3.858123|2.448522|2.387695|3.699561|3.134530|2.884107|2.996162|3.692056|4.879609|9.934021|4.871995|3.763207|4.634809|3.663810|4.582277|5.672221|51.530867|9.145555|11.419421|24.224362|36.858105| |1.861883|2.160698|3.870725|2.488469|2.498570|3.939679|3.239743|2.880477|2.852060|3.384228|4.539038|9.554929|4.690700|3.873163|4.873419|3.807420|4.494481|5.174454|37.946372|7.305426|8.333555|14.256548|13.821763|36.858105| |1.847625|2.138596|3.752408|2.381730|2.408793|3.711985|2.951422|2.672667|2.609139|3.077945|3.960756|8.726751|3.825776|3.319747|4.151786|3.114033|3.462309|3.908509|28.245910|5.699110|6.738600|9.300734|8.014813|13.755593|36.858105| |1.845277|2.113001|3.633869|2.257017|2.238262|3.347497|2.667047|2.507877|2.506756|3.017500|3.716748|8.295114|3.378218|2.905885|3.578581|2.652310|2.950123|3.391500|25.917017|5.277482|6.611780|8.184148|6.948443|7.936386|13.756036|36.858105| |1.856352|2.107849|3.621698|2.226300|2.156801|3.196179|2.607778|2.510054|2.603104|3.228232|3.894794|8.517838|3.446827|2.860613|3.484628|2.606398|2.980406|3.526823|29.289026|5.874928|7.879170|9.260983|8.026675|6.866110|7.936118|13.743837|36.858105| |1.870106|2.127795|3.725140|2.310554|2.218041|3.333476|2.796349|2.677005|2.842174|3.585141|4.434434|9.266713|4.031798|3.186936|3.872906|2.968882|3.559158|4.365223|40.559529|7.684346|10.860951|14.088163|13.811688|7.886244|6.850392|7.923084|13.761691|36.858105| |2.730683|3.407838|6.995450|5.318935|7.697924|18.157066|7.580659|5.268146|3.799977|3.418397|3.904296|6.639362|4.392905|6.125631|8.346190|4.455405|3.607093|3.604453|19.462547|4.311038|4.656656|4.625929|2.643169|2.914386|2.768283|2.436897|2.271533|2.346612|36.858105| |2.415420|2.885398|5.975432|4.257920|5.707880|10.594060|5.543027|4.197576|3.235570|2.878240|3.194260|5.370331|3.685090|4.988128|7.740997|4.343176|3.392607|3.215319|17.637238|4.036016|4.151741|4.191989|2.344177|2.561014|2.412899|2.131479|2.002145|2.081435|13.729474|36.858105| |2.092190|2.437776|4.867608|3.294712|4.163936|6.984950|4.061220|3.252763|2.647203|2.437823|2.719111|4.694001|3.098255|3.907547|6.133326|3.799416|3.041206|2.826498|15.995997|3.705262|3.731132|3.907408|2.197696|2.437825|2.324336|2.040295|1.893772|1.950913|7.925369|13.809651|36.858105| |2.007322|2.342076|4.525465|3.026086|3.759315|6.186475|3.691279|2.995899|2.473358|2.354623|2.675738|4.770780|2.980815|3.603410|5.419644|3.478134|2.898873|2.737282|15.778294|3.614127|3.686494|3.962231|2.279317|2.594768|2.529826|2.194695|1.993824|2.022126|6.892678|7.975604|13.703383|36.858105| |2.173084|2.590471|4.910975|3.335076|4.175531|7.000379|4.132716|3.312494|2.694806|2.619786|3.048720|5.586681|3.316179|3.963206|5.611311|3.535205|3.029342|2.964202|17.039047|3.807055|4.023814|4.322503|2.551064|2.965121|2.949646|2.532379|2.258773|2.262011|7.930454|6.881591|7.912838|13.814369|36.858105| |2.545567|3.153317|6.066076|4.354270|5.749851|10.666830|5.737139|4.335359|3.327871|3.195037|3.772705|6.849277|4.070400|5.107695|6.761654|3.958656|3.375150|3.422499|19.066682|4.168692|4.568098|4.716181|2.787393|3.192412|3.134081|2.711671|2.448932|2.472328|13.715033|7.924476|6.843691|7.946102|13.698685|36.858105| |2.716315|3.438574|6.295097|4.459313|5.487900|9.203602|5.580502|4.476368|3.492006|3.516387|4.251363|8.218566|4.240554|4.907239|5.939237|3.594577|3.256518|3.479827|19.920702|4.245451|4.897999|4.990387|3.060800|3.541598|3.609465|3.147904|2.792327|2.755776|7.938844|5.216740|4.615435|5.283804|8.138364|14.166464|73.516695| |3.964299|5.066845|10.930467|7.384554|12.740340|10.265986|5.188492|5.113115|3.697967|3.146548|3.156542|5.376898|3.130204|3.788090|4.734987|2.807129|2.484732|2.594463|15.294769|3.441279|3.871558|3.581042|2.063404|2.178182|2.142748|2.004580|1.913199|1.936292|6.361582|5.319786|4.167935|3.803127|4.118770|5.227182|8.628343|36.858105| |17.572290|8.862499|12.883453|4.869847|3.792312|4.242129|3.221503|4.115189|4.194084|3.592920|2.942119|4.880501|2.594052|2.669462|3.168133|2.050774|1.998775|2.211905|14.444610|3.284344|3.971585|3.252407|1.857781|1.821968|1.789502|1.790310|1.823019|1.856846|2.560463|2.296405|1.988649|1.893123|2.029246|2.362437|4.431596|3.490634|0.500000| |17.572708|8.864429|12.894800|4.862532|4.113901|4.374602|3.107605|3.767574|3.487173|3.019080|2.637729|4.474140|2.387284|2.532211|3.064860|1.967421|1.881552|2.042988|13.142163|2.995243|3.530406|3.018447|1.736944|1.738712|1.726231|1.711728|1.708777|1.720138|2.691438|2.423413|2.107874|2.009293|2.149853|2.490903|4.632251|4.166360|0.301164|0.500000| |17.552125|8.867899|10.211943|4.262394|3.565529|3.997847|2.943356|3.575048|3.486958|3.226685|2.771860|4.806263|2.406180|2.458510|2.926753|1.904721|1.862089|2.061099|13.579444|3.060216|3.729996|3.135451|1.829095|1.814942|1.822174|1.842550|1.855212|1.847060|2.482832|2.196663|1.935144|1.884098|2.051465|2.374113|4.573812|3.446520|0.300393|0.300400|0.500000| |8.838969|17.537499|16.495812|7.280404|5.176998|5.766899|4.531809|6.196741|5.919284|5.385847|4.335118|7.313455|3.502797|3.552520|3.959079|2.497546|2.448812|2.815557|17.961412|3.908184|5.027966|4.054649|2.375349|2.349066|2.322947|2.320576|2.343027|2.368673|3.303460|2.766038|2.350044|2.281235|2.549974|3.113714|6.199099|4.282012|0.211748|0.173294|0.212230|0.500000| |8.832613|17.540877|16.519709|7.258563|6.100320|6.114746|4.232063|5.171465|4.309538|3.874458|3.507056|6.127258|3.039434|3.248227|3.764067|2.351964|2.242952|2.490697|15.630562|3.446977|4.213222|3.627644|2.137963|2.178995|2.190019|2.157354|2.114927|2.103596|3.600378|2.996796|2.554146|2.493439|2.802596|3.427255|6.788015|5.761874|0.173217|0.211617|0.212093|0.301932|0.500000| |3.388681|4.077252|8.694469|5.731696|4.452473|6.398057|6.728020|8.954175|17.541872|8.820806|6.454985|8.269620|6.468924|6.345053|6.615932|4.134020|4.133070|4.957570|28.553093|6.301110|7.759614|5.576529|2.940944|2.770537|2.482906|2.362680|2.467170|2.746832|3.599847|3.193339|2.621275|2.410990|2.568297|3.102395|5.594354|3.332621|0.100325|0.084897|0.082925|0.124477|0.098151|0.500000| |4.735365|5.861140|12.204810|6.895494|4.699181|5.969066|5.596459|8.941255|17.596817|8.829461|5.540884|7.834293|4.686741|4.621571|4.967155|3.127179|3.113361|3.676405|22.870194|5.022560|6.492237|4.751366|2.624108|2.495935|2.329102|2.277796|2.373736|2.549909|3.316558|2.885551|2.397547|2.244186|2.425449|2.938343|5.486693|3.570173|0.146007|0.111349|0.112060|0.191108|0.128003|0.304667|0.500000| |3.088633|3.643639|6.671474|4.108047|3.379287|4.833079|4.673724|5.532171|8.763065|17.549372|8.988923|11.401839|6.330673|4.830276|5.086504|3.465638|3.853492|5.161333|36.153091|7.272655|12.370097|6.846684|3.710280|3.258272|2.921694|2.905204|3.211935|3.676201|2.929737|2.550054|2.200171|2.123449|2.325046|2.752702|5.287299|2.692781|0.090361|0.074999|0.080385|0.121160|0.090071|0.222070|0.202505|0.500000| |3.867384|4.902638|8.268466|5.036121|3.980536|5.429255|5.068781|6.451722|8.728698|17.589145|9.107857|13.728442|5.490823|4.620275|4.774139|3.113126|3.285091|4.197304|27.822594|5.623018|8.707393|5.914711|3.460912|3.210788|3.039527|3.069718|3.281658|3.499158|3.200822|2.678026|2.297445|2.251464|2.531999|3.075039|6.203439|3.132458|0.109152|0.090258|0.101751|0.181836|0.120438|0.173785|0.219276|0.301641|0.500000| |1.885480|2.171939|4.322883|2.904089|3.058814|5.254920|4.289987|3.417810|3.173688|3.048033|3.587589|5.746986|5.013790|5.899756|12.725921|17.725167|8.919826|5.685224|27.989481|6.887136|5.720004|6.429950|3.178263|3.337910|2.793218|2.390033|2.333051|2.619290|4.080096|4.261035|3.904629|3.515606|3.413781|3.642014|5.730055|2.612555|0.052198|0.050640|0.048632|0.061834|0.059305|0.096244|0.075450|0.080977|0.073752|0.500000| |1.797960|2.052266|3.950349|2.576473|2.566621|4.184653|3.623199|3.117074|3.170666|3.325323|4.031417|6.465693|5.635298|5.026378|7.768308|8.890507|17.771135|8.875941|47.974640|13.034639|8.147506|10.542954|4.425983|4.252999|3.271253|2.809104|2.863804|3.449729|3.045753|2.935001|2.713878|2.609905|2.687642|2.900865|4.988430|2.185600|0.050322|0.047404|0.047062|0.060213|0.055411|0.096599|0.075208|0.093368|0.079364|0.213214|0.500000| |1.827181|2.123783|3.870572|2.519695|2.575896|4.160555|3.395747|2.921140|2.832089|3.240490|4.338340|8.614650|4.895874|4.206383|5.535076|4.476286|5.257190|5.606974|37.035006|7.414592|7.621411|13.118638|8.952623|17.742468|8.861769|5.632781|4.950669|5.636620|3.161544|2.809837|2.698714|2.879517|3.263830|3.462037|6.587082|2.244343|0.049654|0.047774|0.049072|0.063312|0.059567|0.077561|0.068335|0.086031|0.083768|0.109317|0.138075|0.500000| |1.804625|2.088766|3.670515|2.334950|2.412680|3.727020|2.873279|2.568657|2.445479|2.798569|3.532748|7.599534|3.485000|3.176059|4.055380|3.008397|3.218849|3.495247|24.056467|5.016341|5.692328|7.519803|5.683266|8.938140|17.728763|8.908994|5.643309|4.941139|2.861551|2.497604|2.450995|2.736898|3.240713|3.345983|6.871319|2.180670|0.048188|0.047218|0.049436|0.062194|0.060164|0.064572|0.060974|0.072892|0.077066|0.076246|0.084350|0.213766|0.500000| |1.800700|2.046835|3.479310|2.136646|2.130627|3.136723|2.446923|2.322504|2.299970|2.718416|3.235358|7.104191|2.927182|2.595763|3.218652|2.357307|2.560219|2.885449|21.577485|4.523793|5.555757|6.496872|4.991599|5.646800|8.920611|17.724296|8.916618|5.642180|2.296976|2.014954|1.944422|2.109010|2.439013|2.581071|5.363143|1.940664|0.048223|0.046539|0.050385|0.062087|0.058630|0.059875|0.058885|0.072290|0.078198|0.059744|0.067832|0.123851|0.214811|0.500000| |1.818869|2.038275|3.460079|2.090748|2.009649|2.923410|2.366859|2.325441|2.435964|3.005507|3.449157|7.354761|3.007361|2.539036|3.099406|2.300841|2.595866|3.036386|25.209727|5.231343|7.005816|7.479705|5.688749|4.949164|5.644954|8.909888|17.726899|8.946989|2.064254|1.830490|1.732731|1.817072|2.044331|2.210061|4.465957|1.799547|0.049716|0.046398|0.050978|0.063077|0.056701|0.063919|0.062833|0.083986|0.086698|0.057732|0.069633|0.107498|0.124079|0.214910|0.500000| |1.842665|2.071794|3.628125|2.221766|2.102764|3.121899|2.636498|2.578923|2.818298|3.574915|4.187660|8.266163|3.783227|2.983882|3.632026|2.793723|3.371362|4.138568|41.645331|8.155451|12.149334|12.874943|8.944092|5.636468|4.944168|5.628566|8.864676|17.765061|2.170891|1.945084|1.815599|1.858818|2.052192|2.244882|4.389716|1.836276|0.051345|0.046946|0.050596|0.064270|0.056232|0.076458|0.071000|0.106142|0.096595|0.068778|0.092026|0.124450|0.107390|0.123825|0.213961|0.500000| |2.451854|2.892118|6.178840|4.364191|5.645377|9.805635|5.481745|4.298915|3.340406|2.871090|3.090703|5.065036|3.592991|4.889104|7.733158|4.328665|3.353275|3.153310|17.336556|4.027508|4.091267|4.034074|2.218515|2.370893|2.212843|1.979388|1.889016|1.981968|8.983171|17.736225|8.900003|5.649996|4.958319|5.658768|7.500833|5.171016|0.065568|0.068772|0.061206|0.076383|0.081588|0.093769|0.083316|0.071290|0.073389|0.119416|0.080869|0.071738|0.062723|0.051862|0.048261|0.052068|0.500000| |1.929697|2.203979|4.400952|2.901815|3.542046|5.663312|3.456493|2.864599|2.395162|2.199156|2.413345|4.142665|2.747900|3.383689|5.381333|3.477114|2.803001|2.566226|14.779288|3.485653|3.437332|3.603919|2.005726|2.199810|2.091666|1.851306|1.731870|1.789442|5.640377|8.929555|17.732943|8.877455|5.634473|4.937981|6.510763|3.600685|0.051337|0.054348|0.049641|0.058877|0.063548|0.066788|0.060935|0.055923|0.057529|0.102717|0.070877|0.067489|0.060970|0.049106|0.044259|0.046612|0.213906|0.500000| |1.814096|2.080453|3.969380|2.588021|3.114565|4.923394|3.063429|2.563942|2.174431|2.091568|2.358158|4.234157|2.603338|3.042807|4.570276|3.061818|2.609754|2.448228|14.467733|3.351570|3.373684|3.678848|2.117709|2.412644|2.373459|2.066899|1.872391|1.888746|4.962030|5.662310|8.901765|17.714908|8.969992|5.655299|7.588962|3.198007|0.047669|0.050575|0.047676|0.056401|0.061397|0.059175|0.055355|0.053058|0.055851|0.087627|0.066701|0.074260|0.071923|0.055586|0.047597|0.048301|0.124052|0.214030|0.500000| |2.050208|2.419456|4.468769|2.958965|3.564993|5.694922|3.544823|2.945332|2.463942|2.454733|2.863177|5.392267|3.036144|3.455543|4.788537|3.136663|2.788967|2.759679|16.340452|3.643180|3.876285|4.240557|2.553321|3.021079|3.105186|2.656598|2.320069|2.280612|5.659139|4.958404|5.620898|8.875850|17.739336|8.967799|13.334687|3.553814|0.053075|0.056142|0.054499|0.066733|0.073158|0.064923|0.062128|0.060970|0.066808|0.084134|0.069848|0.091516|0.097669|0.072109|0.058339|0.057002|0.107651|0.123624|0.214389|0.500000| |3.047876|4.009282|7.343967|5.429903|6.489680|10.978057|6.984345|5.580895|4.176744|4.219381|5.165337|9.946738|4.921625|5.693915|6.359834|3.748236|3.440297|3.815228|21.565133|4.520411|5.410422|5.267716|3.222692|3.626612|3.631301|3.227375|2.928935|2.921550|7.740840|4.967696|4.158299|4.432604|6.052639|9.993872|35.690093|5.195800|0.077573|0.079803|0.079489|0.115184|0.122919|0.101320|0.100670|0.095731|0.116720|0.090918|0.081042|0.103413|0.104048|0.084867|0.073282|0.073135|0.116795|0.093797|0.101090|0.152585|0.500000| |3.362788|4.039711|8.754320|5.769666|8.876771|9.138832|4.672924|4.412773|3.309790|2.814630|2.848154|4.818368|2.924064|3.588161|4.709774|2.805692|2.437039|2.481108|14.576647|3.327397|3.634483|3.418592|1.948329|2.060782|2.012169|1.869082|1.783617|1.815323|6.377214|6.090167|4.734189|4.083966|4.153425|4.986973|7.648294|17.566495|0.084810|0.099415|0.081995|0.097484|0.121761|0.085928|0.088351|0.068299|0.076455|0.074043|0.059927|0.059649|0.057113|0.050185|0.046536|0.047915|0.171280|0.115545|0.095221|0.097487|0.122691|0.500000| |3.624694|4.585334|8.887098|5.837499|8.857832|8.953237|4.640130|4.427684|3.318661|2.966009|3.055658|5.379103|2.994760|3.544925|4.444504|2.681051|2.395533|2.504805|14.911001|3.335566|3.769232|3.558727|2.082242|2.230507|2.232922|2.085907|1.961765|1.958003|6.289231|5.064609|4.212963|4.087206|4.634882|5.859356|9.994084|17.546651|0.087652|0.104424|0.091075|0.111161|0.153310|0.082777|0.088363|0.070686|0.083333|0.069505|0.058841|0.063683|0.063950|0.056618|0.051225|0.051130|0.127707|0.099255|0.095480|0.112860|0.159913|0.302181|0.500000| 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