Version2.4 2021-05-04T16:36:58Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Jun-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCS(=O)(=O)N1CCC(CC1)C(=O)N(CC)C[C@H](C)C#N C63646232 RHF 6-31G(d) (6D,7F) CCCS(=O)(=O)N1CCC(CC1)C(=O)N(CC)C[C@H](C)C#N C01[X(C15H27N3O3S1)] 141 C1 388 CCCS(=O)(=O)N1CCC(CC1)C(=O)N(C[C@@H](C#N)C)CC CCCS(=O)(=O)N1CCC(CC1)C(=O)N(C[C@@H](C#N)C)CC CCC[S](=O)(=O)N1CCC(CC1)C(=O)N(CC)C[C@H](C)C#N InChIKey=VSGMEHUQEOFJFP-CYBMUJFWSA-N InChI=1S/C15H27N3O3S/c1-4-10-22(20,21)18-8-6-14(7-9-18)15(19)17(5-2)12-13(3)11-16/h13-14H,4-10,12H2,1-3H3/t13-/m1/s1 InChI=1/C15H27N3O3S/c1-4-10-22(20,21)18-8-6-14(7-9-18)15(19)17(5-2)12-13(3)11-16/h13-14H,4-10,12H2,1-3H3/t13-/m1/s1 CCCS(=O)(=O)N1CCC(CC1)C(=O)N(CC)C[C@H](C)C#N C01[X(C15H27N3O3S1)] 141 C01 388 CCCS(=O)(=O)N1CCC(CC1)C(=O)N(C[C@@H](C#N)C)CC CCCS(=O)(=O)N1CCC(CC1)C(=O)N(C[C@@H](C#N)C)CC CCC[S](=O)(=O)N1CCC(CC1)C(=O)N(CC)C[C@H](C)C#N InChIKey=VSGMEHUQEOFJFP-CYBMUJFWSA-N InChI=1S/C15H27N3O3S/c1-4-10-22(20,21)18-8-6-14(7-9-18)15(19)17(5-2)12-13(3)11-16/h13-14H,4-10,12H2,1-3H3/t13-/m1/s1 InChI=1/C15H27N3O3S/c1-4-10-22(20,21)18-8-6-14(7-9-18)15(19)17(5-2)12-13(3)11-16/h13-14H,4-10,12H2,1-3H3/t13-/m1/s1 2075.4055032723 -1369.1380388 1-A 12197.1983 89 299 388 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.19950 -20.55022 -20.54837 -20.53715 -15.60843 -15.60224 -15.57065 -11.36183 -11.29298 -11.28948 -11.28559 -11.28292 -11.27381 -11.27017 -11.26897 -11.25930 -11.25209 -11.24216 -11.24124 -11.23829 -11.23687 -11.22788 -9.17259 -6.85889 -6.85850 -6.85708 -1.47332 -1.40869 -1.34723 -1.27076 -1.26507 -1.22803 -1.12003 -1.10402 -1.09565 -1.05147 -1.04693 -1.00053 -0.97391 -0.93729 -0.89981 -0.88586 -0.88385 -0.85104 -0.81602 -0.78221 -0.75332 -0.73709 -0.72088 -0.71571 -0.68887 -0.67933 -0.67448 -0.65697 -0.65519 -0.63837 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4724.69 4751.27 4751.83 4754.10 4760.42 4768.12 4776.27 4817.89 4823.54 0.455155 0.478425 0.479369 0.399255 -1368.682884 -1368.659614 -1368.658669 -1368.738784 2.687070D-04 MUNgauss RevisionA2.1 retrievium 04-May-2021 DUDE CCCS(=O)(=O)N1CCC(CC1)C(=O)N(CC)C[C@H](C)C#N C63646232 RHF 6-31G(d) (6D,10F) C1 329.177314 |X|Y|Z| 38.400426 23.704032 100.800367 45.103142 6 6 7 5 1 |36.858105| |12.463400|36.858105| |7.551061|12.448884|36.858105| |4.621442|6.942722|10.703918|388.023441| |4.179593|6.055706|7.306275|94.393704|73.516695| |4.155794|5.960811|7.299252|94.537135|13.664578|73.516695| |3.659475|4.680335|7.095663|81.933682|13.412119|13.579978|53.358707| |3.252030|3.948985|5.488489|51.157898|11.962174|8.948967|17.695193|36.858105| |2.812979|3.202761|4.255338|34.303848|7.802838|6.857330|10.602629|12.493119|36.858105| |2.457451|2.788254|3.568234|29.863566|6.617229|6.571580|8.966592|7.536298|12.386001|36.858105| |2.646570|3.051388|3.973428|34.186767|6.927141|8.046214|10.610152|6.540270|7.606631|12.429283|36.858105| |3.000743|3.672315|4.914765|50.641769|9.388844|12.124298|17.639767|7.741123|6.537746|7.555571|12.497571|36.858105| |2.175499|2.378494|2.938584|22.876964|5.159049|5.194504|6.072009|4.932454|7.619554|12.481279|7.578574|4.923958|36.858105| |2.207077|2.367364|2.919530|21.744929|4.798041|5.011847|5.594853|4.272824|6.133366|8.065736|6.796770|4.474124|15.824170|73.516695| |1.915960|2.077944|2.489058|19.361438|4.540001|4.429079|4.841303|4.047535|5.692243|7.632391|5.150093|3.844996|13.964249|15.119216|53.358707| |1.819926|1.994509|2.354022|18.820756|4.566216|4.299851|4.597911|3.962397|5.131310|6.448176|4.447187|3.631159|7.603740|9.415478|17.762023|36.858105| |1.695794|1.869511|2.173608|17.723954|4.294194|4.185445|4.220356|3.435389|4.065651|5.312242|4.176971|3.506777|5.702491|7.732333|10.353154|12.471501|36.858105| |1.731542|1.841668|2.160488|16.313247|3.832417|3.794409|3.896126|3.146465|4.128832|4.977020|3.931248|3.059523|7.877419|12.588008|17.829681|7.693675|5.791941|36.858105| |1.686889|1.767985|2.053700|15.115583|3.604547|3.470005|3.522918|2.901985|3.755182|4.034740|3.233456|2.644859|5.634269|9.624810|10.365648|5.789898|4.305008|12.342210|36.858105| |1.655968|1.743084|2.014433|14.955470|3.630716|3.407575|3.460724|2.918834|3.723495|3.886541|3.053377|2.567005|5.042872|8.080218|9.557955|6.310236|4.482661|8.836576|17.544732|0.500000| |1.846970|1.911173|2.239078|15.985950|3.778595|3.618420|3.728495|3.080116|4.065023|4.058177|3.300482|2.710025|5.517238|10.350564|8.301677|4.593497|3.492089|7.379634|12.419107|0.246493|36.858105| |1.509872|1.567266|1.788260|13.054859|3.119801|3.045091|2.958957|2.373888|2.919679|3.133530|2.667828|2.235310|4.092260|7.335028|6.901220|4.262726|3.559482|7.771633|12.881584|0.256516|7.705559|36.858105| |1.395033|1.440068|1.624575|11.808523|2.827375|2.779885|2.631657|2.082223|2.491747|2.663918|2.338138|1.992030|3.343883|6.072284|5.397385|3.482784|3.070621|5.563502|7.287121|0.170830|5.501906|16.778477|53.358707| |17.541833|8.763917|6.838028|30.432870|7.145689|6.527918|4.856335|3.319893|2.906628|2.477459|2.597956|2.881905|2.211587|3.987143|2.662894|1.856028|1.707748|1.771094|1.746971|0.047787|1.933633|1.558671|1.955744|0.500000| |17.545305|8.764898|6.841470|30.497796|6.563620|7.158824|4.851569|3.104407|2.766979|2.460254|2.698239|3.003955|2.205560|4.044619|2.622563|1.806777|1.686855|1.753822|1.702757|0.046019|1.872593|1.529788|1.927283|0.301313|0.500000| |17.565144|8.811259|5.494293|27.628332|6.527881|6.473947|4.223182|2.801526|2.444767|2.171769|2.325491|2.624849|1.940820|3.488920|2.358276|1.659601|1.559243|1.577871|1.540831|0.042149|1.673723|1.391208|1.759826|0.301835|0.301819|0.500000| |8.835571|17.577415|8.874316|46.385961|12.132064|9.553932|5.959005|3.903772|3.099050|2.672183|2.843304|3.427954|2.272267|3.959189|2.743842|1.966746|1.843920|1.782228|1.719993|0.047563|1.847175|1.524580|1.907436|0.210370|0.172701|0.212480|0.500000| |8.841284|17.572442|8.878094|46.581533|9.800285|11.919060|5.948166|3.566680|2.931944|2.650330|2.974829|3.636398|2.265533|4.014790|2.699784|1.908548|1.817611|1.764615|1.677923|0.045826|1.794018|1.497630|1.881110|0.172737|0.210558|0.212595|0.303213|0.500000| |6.824074|8.749804|17.600488|58.247218|9.722285|12.228548|9.190293|4.988209|4.191745|3.650386|4.260358|5.085481|3.061645|5.563004|3.464120|2.353859|2.179950|2.227375|2.101154|0.056479|2.305171|1.835284|2.271570|0.167983|0.202333|0.139792|0.173066|0.211042|0.500000| |6.830584|8.772292|17.584337|57.887730|12.020839|9.702614|9.218754|6.065543|4.726655|3.704210|3.892035|4.550555|3.074978|5.410244|3.556130|2.464773|2.224798|2.261442|2.184356|0.059809|2.419810|1.884521|2.317131|0.202479|0.167976|0.139937|0.211718|0.173300|0.300877|0.500000| |3.611951|4.369154|6.085954|49.754575|12.852626|8.301136|12.409242|17.634471|8.876868|5.502901|4.911991|5.632182|4.107678|6.593173|4.765147|3.429324|2.960245|2.833861|2.711191|0.076281|2.942518|2.242951|2.694763|0.105649|0.093275|0.085473|0.123094|0.104701|0.143939|0.208822|0.500000| |2.893268|3.518550|4.526195|44.617199|11.945385|8.352963|12.313843|17.518927|8.807581|6.735800|5.690664|6.921786|4.499328|6.718096|5.342313|4.115789|3.661233|3.034748|2.781317|0.079226|2.852620|2.292301|2.748362|0.081380|0.076046|0.071019|0.099707|0.090372|0.113207|0.133522|0.303752|0.500000| |3.008452|3.329702|4.506251|32.820570|7.187314|6.613211|9.515725|8.873321|17.563836|8.861150|6.874684|5.736555|7.115055|11.872036|7.016813|4.344415|3.497573|4.018140|3.768668|0.100706|4.358427|2.952268|3.435914|0.087398|0.083572|0.071589|0.087420|0.083605|0.128037|0.142996|0.216482|0.173464|0.500000| |2.561829|2.861886|3.627087|28.509050|6.940914|5.794253|7.678375|8.915834|17.527407|8.752786|5.507124|4.894177|6.868868|9.598959|8.110027|5.717648|4.215728|4.307828|4.105159|0.118022|4.419422|3.113309|3.574418|0.074568|0.069320|0.062741|0.078608|0.072555|0.097320|0.113629|0.214051|0.215819|0.301988|0.500000| |2.279154|2.608348|3.241179|28.233560|6.555843|6.314372|7.950157|6.883043|8.888903|17.594812|8.932648|6.922909|8.792885|10.511778|9.860833|7.528583|6.594124|4.694398|3.785595|0.105027|3.614393|2.989647|3.488644|0.063566|0.062676|0.056691|0.070731|0.069507|0.089845|0.092478|0.140658|0.201070|0.174521|0.213709|0.500000| |2.800596|3.155231|4.164638|32.731336|6.465191|7.716642|9.524551|5.741103|6.860500|8.862701|17.615463|8.870033|7.065177|13.476439|6.428183|3.888574|3.569425|3.824775|3.222780|0.082724|3.423234|2.681766|3.209225|0.076462|0.081045|0.067609|0.079777|0.084976|0.130694|0.113569|0.129021|0.131948|0.203208|0.139945|0.174887|0.500000| |2.352140|2.679096|3.331700|28.367563|5.935974|7.100741|7.677666|4.894729|5.513852|8.805342|17.539418|8.915455|6.838649|11.091242|6.828517|4.384787|4.445397|3.951830|3.137931|0.081743|3.090286|2.647285|3.188882|0.063702|0.066907|0.058364|0.069728|0.073953|0.099160|0.089474|0.107911|0.127497|0.140310|0.123041|0.215621|0.302887|0.500000| |2.700383|3.304126|4.166266|44.153620|9.270794|10.911254|12.291432|6.938930|5.714158|6.780895|8.810962|17.491519|4.505573|6.990444|5.090685|3.741506|3.763523|2.958446|2.546049|0.069746|2.541306|2.163699|2.633668|0.072200|0.073936|0.066972|0.088551|0.091760|0.114601|0.108432|0.142231|0.204378|0.132234|0.128025|0.203596|0.173452|0.215514|0.500000| |3.098412|3.808237|4.963260|49.279187|8.664812|14.434703|12.453026|5.648831|4.912311|5.510071|8.857489|17.692372|4.093150|6.985648|4.463162|3.074259|3.034993|2.724384|2.374236|0.063535|2.440647|2.051252|2.519472|0.080536|0.087724|0.075565|0.096162|0.109031|0.149700|0.120473|0.127126|0.142431|0.128940|0.107942|0.141304|0.215844|0.213122|0.302704|0.500000| |1.696677|1.837473|2.136129|16.728479|4.114526|3.823122|3.952362|3.401413|4.267242|4.854465|3.587374|3.034794|5.757649|7.921003|12.596733|17.587524|8.883139|7.506950|6.501036|0.223341|4.778853|4.795181|5.265747|0.048349|0.046709|0.043230|0.050581|0.048718|0.059115|0.062521|0.084949|0.097814|0.104500|0.136406|0.148673|0.090393|0.097976|0.086339|0.073033|0.500000| |1.950855|2.162982|2.575667|20.971254|5.182435|4.675896|5.203674|4.770137|6.193644|7.216651|4.675468|3.981502|7.037148|8.727152|12.398110|17.633396|8.827927|5.711068|4.837268|0.148927|4.225294|3.628127|4.111948|0.055462|0.053279|0.049236|0.059753|0.057057|0.070387|0.075633|0.112939|0.142741|0.135493|0.205630|0.253726|0.111082|0.121940|0.115659|0.091083|0.306959|0.500000| |1.786388|1.992197|2.333822|19.487342|4.650359|4.666043|4.717885|3.724262|4.308508|6.061405|4.974327|4.130410|5.946275|8.041239|9.238209|8.767599|17.565381|5.037553|3.758169|0.105089|3.216820|3.141967|3.737459|0.049549|0.049461|0.045507|0.054322|0.054198|0.065302|0.065482|0.086783|0.110876|0.101627|0.117776|0.222603|0.112697|0.154433|0.126487|0.098323|0.173214|0.209388|0.500000| |1.583878|1.727236|1.989554|15.913298|3.825015|3.808583|3.718375|2.949146|3.474134|4.442463|3.706347|3.089165|5.115845|7.406894|9.356600|8.780608|17.567029|6.192312|4.426738|0.124403|3.457657|3.837751|4.568158|0.044256|0.044041|0.040607|0.047100|0.046836|0.055941|0.056363|0.071911|0.085299|0.086406|0.098923|0.140977|0.091103|0.112157|0.090190|0.076374|0.211216|0.172856|0.301973|0.500000| |1.619624|1.788350|2.051964|16.814273|4.167934|3.971296|3.894072|3.195481|3.610735|4.389782|3.562662|3.168257|4.436009|6.282036|7.562482|8.828098|17.550706|4.540521|3.698750|0.110715|3.059583|3.155026|3.783369|0.045329|0.044447|0.041629|0.049485|0.048343|0.056509|0.058342|0.077761|0.097259|0.086168|0.106065|0.151949|0.085272|0.103549|0.096459|0.076843|0.214575|0.213010|0.301197|0.301542|0.500000| |1.597342|1.702012|1.970022|15.023595|3.564304|3.538439|3.518326|2.813371|3.521086|4.249962|3.483908|2.796696|5.936944|9.396530|12.530134|7.460914|6.456911|17.584791|8.849387|0.211490|5.453116|7.344158|7.729359|0.045179|0.044827|0.040738|0.045984|0.045612|0.056129|0.056789|0.070550|0.077176|0.093325|0.102100|0.117809|0.092322|0.100285|0.076856|0.069886|0.216604|0.147563|0.146946|0.217218|0.140405|0.500000| |1.749913|1.850525|2.173136|16.218882|3.743984|3.818801|3.863601|3.015269|3.907525|4.771185|4.040450|3.074961|7.659510|14.776945|12.514790|5.716579|4.817047|17.679717|8.826852|0.173896|6.834815|6.931989|7.276794|0.049498|0.049724|0.044226|0.049259|0.049477|0.063197|0.062686|0.075497|0.079359|0.109536|0.108145|0.120038|0.113352|0.114879|0.080992|0.077462|0.148218|0.127733|0.125186|0.145086|0.106745|0.302838|0.500000| |2.035295|2.122261|2.531112|18.084043|4.271336|4.011069|4.315858|3.683102|5.143929|4.839792|3.751217|3.065180|6.492408|11.656339|9.131996|5.011680|3.655223|6.706939|8.829480|0.213716|17.609561|5.591498|5.807156|0.059524|0.057025|0.050777|0.057017|0.054821|0.071975|0.077129|0.097808|0.092938|0.156369|0.160487|0.116203|0.107890|0.094215|0.079069|0.075247|0.139220|0.134861|0.094851|0.096687|0.088889|0.137953|0.168717|0.500000| |1.765105|1.807040|2.086059|14.711144|3.521312|3.327636|3.344542|2.764560|3.498190|3.376907|2.817170|2.394665|4.245204|7.838232|6.328908|3.846164|3.018325|5.424177|8.800493|0.213497|17.578638|7.060063|7.396824|0.051682|0.049546|0.044690|0.048782|0.046985|0.059231|0.062932|0.075084|0.071675|0.103952|0.106972|0.085466|0.080991|0.073391|0.062811|0.060484|0.114548|0.100812|0.077119|0.083131|0.075679|0.123080|0.140111|0.301247|0.500000| |1.863937|1.914707|2.243995|15.826572|3.678887|3.624489|3.679078|2.939013|3.822015|3.909429|3.339367|2.704791|5.372097|11.293230|7.421747|4.016685|3.221532|6.734109|8.773553|0.173349|17.604752|6.886315|7.222078|0.053953|0.053094|0.046847|0.050873|0.050154|0.065228|0.066775|0.077734|0.074687|0.117385|0.109557|0.094730|0.099308|0.087615|0.069458|0.068707|0.111662|0.102359|0.084641|0.090043|0.077889|0.140110|0.203274|0.302035|0.300348|0.500000| 1367.522202 -7366.270899 2711.721373 -157.516376 -3444.543700 2075.405653 -1369.138047 2.001182 3CE8000000000009 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