Version2.1 2021-01-09T20:24:08Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 27-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCCOC(=O)c1ccc(cc1)NC(=O)[C@@H]2CCCN(C2)S(=O)(=O)c3c(noc3C)C C24537133 RHF 6-31G(d) (6D,7F) CCCCOC(=O)c1ccc(cc1)NC(=O)[C@@H]2CCCN(C2)S(=O)(=O)c3c(noc3C)C C01[X(C22H29N3O6S1)] 177 C1 542 CCCCOC(=O)c1ccc(cc1)NC(=O)[C@@H]1CCCN(C1)S(=O)(=O)c1c(C)noc1C CCCCOC(=O)c1ccc(cc1)NC(=O)[C@@H]1CCCN(C1)S(=O)(=O)c1c(C)noc1C CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(C2)[S](=O)(=O)c3c(C)onc3C)cc1 InChIKey=LCSRQTDOYKPURB-GOSISDBHSA-N InChI=1S/C22H29N3O6S/c1-4-5-13-30-22(27)17-8-10-19(11-9-17)23-21(26)18-7-6-12-25(14-18)32(28,29)20-15(2)24-31-16(20)3/h8-11,18H,4-7,12-14H2,1-3H3,(H,23,26)/t18-/m1/s1 InChI=1/C22H29N3O6S/c1-4-5-13-30-22(27)17-8-10-19(11-9-17)23-21(26)18-7-6-12-25(14-18)32(28,29)20-15(2)24-31-16(20)3/h8-11,18H,4-7,12-14H2,1-3H3,(H,23,26)/t18-/m1/s1/f/h23H CCCCOC(=O)c1ccc(cc1)NC(=O)[C@@H]2CCCN(C2)S(=O)(=O)c3c(noc3C)C C01[X(C22H29N3O6S1)] 177 C01 542 CCCCOC(=O)c1ccc(cc1)NC(=O)[C@@H]1CCCN(C1)S(=O)(=O)c1c(C)noc1C CCCCOC(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C@@H]1CCCN(C1)S(=O)(=O)[C]1[C](C)ON=[C]1C CCCCOC(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C@@H]2CCCN(C2)[S](=O)(=O)[C]3[C](C)ON=C3C InChIKey=LCSRQTDOYKPURB-GOSISDBHSA-N InChI=1S/C22H29N3O6S/c1-4-5-13-30-22(27)17-8-10-19(11-9-17)23-21(26)18-7-6-12-25(14-18)32(28,29)20-15(2)24-31-16(20)3/h8-11,18H,4-7,12-14H2,1-3H3,(H,23,26)/t18-/m1/s1 InChI=1/C22H29N3O6S/c1-4-5-13-30-22(27)17-8-10-19(11-9-17)23-21(26)18-7-6-12-25(14-18)32(28,29)20-15(2)24-31-16(20)3/h8-11,18H,4-7,12-14H2,1-3H3,(H,23,26)/t18-/m1/s1/f/h23H 3294.7762941237 -1859.9580543 1-A 33270.2895 123 419 542 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.22248 -20.67210 -20.60381 -20.56244 -20.56152 -20.55006 -20.54135 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1870.37 1878.38 1883.32 1889.12 1894.93 1973.05 1979.30 2005.27 2042.80 2044.41 2055.67 2074.35 2078.27 2084.90 2085.39 2087.09 2104.23 2128.40 2156.91 2176.65 2202.71 2204.53 2207.22 2236.81 2249.22 2250.83 2256.01 2274.29 2280.27 2285.44 2330.47 2332.75 2341.11 2345.07 2347.02 2354.84 2365.11 2365.12 2365.71 2377.30 2381.08 2401.99 2404.12 2430.99 2469.39 2484.68 2577.61 2608.54 2627.93 2829.19 2855.24 4592.21 4603.81 4615.57 4618.81 4621.60 4625.45 4629.21 4636.46 4645.93 4651.45 4660.89 4665.26 4681.47 4683.35 4696.21 4700.67 4706.95 4730.69 4744.92 4750.05 4757.02 4784.91 4814.48 4820.21 4856.28 4903.90 4914.27 4992.95 5592.56 0.539390 0.569823 0.570768 0.471175 -1859.418664 -1859.388231 -1859.387287 -1859.486880 3.340366D-04 MUNgauss RevisionA2.0 retrievium 09-Jan-2021 DUDE CCCCOC(=O)c1ccc(cc1)NC(=O)[C@@H]2CCCN(C2)S(=O)(=O)c3c(noc3C)C C24537133 RHF 6-31G(d) (6D,10F) C1 463.177708 |X|Y|Z| 30.318004 48.759923 173.128579 63.490799 20 6 7 8 16 15 3 1 1 |36.858105| 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|1.572899|1.706866|1.968997|2.153563|4.542154|2.860060|4.681239|3.663299|4.310595|6.260290|7.617923|5.153487|3.891926|19.027962|36.858105| |1.531957|1.675389|1.917525|2.128140|4.443695|2.860683|4.807664|3.604656|4.490250|6.571392|6.503513|4.437199|3.599054|11.442443|15.901543|73.516695| |1.437309|1.536398|1.749581|1.873139|3.866715|2.362925|3.891195|2.894335|3.225174|4.193653|5.008306|3.991147|3.129196|10.653613|12.502472|14.278791|36.858105| |1.471140|1.561150|1.784395|1.886360|3.903831|2.343236|3.807859|2.866684|3.080228|3.895705|4.907673|4.172889|3.209174|10.420390|8.821311|10.438981|17.531177|0.500000| |1.349428|1.438229|1.621517|1.731799|3.525229|2.147213|3.582136|2.567122|2.852936|3.572366|4.023319|3.326899|2.722945|7.469946|7.604961|11.358525|12.403069|0.246155|36.858105| |1.238250|1.306391|1.457505|1.536802|3.081847|1.847205|3.096646|2.153458|2.335913|2.800768|3.118109|2.722935|2.290086|5.439660|4.937341|7.748198|7.569534|0.190817|12.468412|36.858105| |1.179675|1.243798|1.380174|1.455862|2.900580|1.740024|2.937977|2.010303|2.188282|2.601196|2.837833|2.481082|2.115554|4.843794|4.432346|7.260929|6.525608|0.160694|7.557411|12.497212|36.858105| |1.240247|1.308981|1.460812|1.541081|3.091869|1.854567|3.108946|2.164118|2.350915|2.824804|3.145102|2.738692|2.300553|5.507117|5.039371|7.905591|7.803155|0.198288|6.614888|7.808275|12.968839|53.358707| |1.342192|1.430861|1.612079|1.722706|3.503957|2.136208|3.568777|2.551765|2.842907|3.562296|3.991030|3.291262|2.699317|7.394996|7.652390|11.591971|12.427772|0.248130|7.549746|6.530563|7.758582|17.615823|36.858105| |1.165043|1.224042|1.354214|1.421354|2.818246|1.679048|2.835030|1.922230|2.067302|2.411523|2.623405|2.346684|2.026147|4.328590|3.721151|6.141366|4.819557|0.129132|4.218102|4.826596|7.220118|15.684627|7.199664|388.023441| |1.221809|1.284952|1.426387|1.497040|2.977945|1.772101|2.980076|2.034084|2.176996|2.532394|2.769951|2.494894|2.152946|4.518127|3.759069|6.157665|4.563270|0.125565|3.702190|3.884152|5.008040|10.481829|6.729611|94.734298|73.516695| |1.093343|1.150497|1.263591|1.331113|2.616920|1.565812|2.674729|1.771852|1.921192|2.216760|2.340651|2.086007|1.834676|3.754703|3.255885|5.655157|3.985628|0.102486|3.755440|4.287354|6.482216|10.205828|5.592494|94.518839|13.691937|73.516695| |1.111349|1.156449|1.273277|1.319956|2.598988|1.526336|2.569003|1.727795|1.820075|2.081290|2.286417|2.113111|1.841091|3.704997|3.028441|4.922945|3.862963|0.111105|3.587629|4.377454|5.894466|9.779641|4.800607|77.877372|13.125175|13.195574|36.858105| |1.143575|1.182801|1.304954|1.340689|2.642706|1.535750|2.563958|1.737639|1.800903|2.044498|2.287420|2.164360|1.880629|3.692833|2.899955|4.603972|3.651170|0.111485|3.331977|3.962218|4.689687|7.693249|4.194889|47.594906|10.559628|8.589606|13.234632|36.858105| |1.078141|1.109096|1.215628|1.241865|2.428076|1.402719|2.349895|1.569170|1.615777|1.809146|2.004082|1.919119|1.692184|3.166298|2.457464|3.961144|2.999301|0.090492|2.849571|3.401098|3.881317|5.790770|3.316932|34.679967|7.740071|7.100841|8.541937|14.896221|53.358707| |1.015866|1.047339|1.142442|1.172017|2.280642|1.324065|2.235200|1.473598|1.529840|1.709595|1.862839|1.765335|1.569202|2.922918|2.310415|3.803787|2.800095|0.081531|2.739605|3.327474|3.956798|5.585564|3.154778|35.031320|7.322121|7.834504|8.796483|8.955100|18.866608|73.516695| |1.031697|1.069923|1.169423|1.208696|2.359269|1.381152|2.338586|1.544968|1.622597|1.830294|1.982148|1.846813|1.634059|3.140607|2.545241|4.226182|3.133147|0.088863|3.059244|3.765784|4.876258|6.934460|3.706769|48.421257|9.019163|11.136403|14.058746|8.646647|11.728010|25.807854|36.858105| |0.968784|1.005975|1.093328|1.133330|2.198467|1.291168|2.204142|1.433017|1.513415|1.695716|1.803094|1.672414|1.496970|2.813918|2.298264|3.916738|2.751874|0.075767|2.767936|3.362480|4.344239|5.732886|3.235430|38.441779|7.339018|10.895104|7.234464|5.162507|7.216739|14.230766|12.778725|36.858105| |1.244800|1.286224|1.430748|1.464173|2.910630|1.682087|2.776911|1.920858|1.968333|2.241800|2.574137|2.474555|2.119008|4.194639|3.177163|4.890192|3.965754|0.128767|3.413922|3.817961|4.187100|7.234527|4.362291|39.489003|10.246423|7.084447|7.193977|12.740909|10.731519|9.500184|5.190664|3.705713|36.858105| |17.540122|8.776327|6.785605|4.519107|6.671179|3.005970|4.963964|2.603712|2.204511|1.967123|1.990260|2.271568|2.654270|2.410395|1.582553|2.727042|1.451153|0.041435|1.353184|1.245216|1.190693|1.713222|1.360759|8.442196|2.224852|1.974051|1.134356|1.171474|1.502616|1.843485|1.051345|0.984440|1.280663|0.500000| |17.539802|8.776194|6.785469|4.519057|6.671001|3.005692|4.963621|2.603367|2.203954|1.966651|1.989972|2.271503|2.654287|2.410145|1.582326|2.726281|1.451321|0.041416|1.369136|1.257394|1.190954|1.698284|1.346230|8.297929|2.166386|1.943538|1.117704|1.153262|1.482393|1.821751|1.038309|0.973707|1.256435|0.301631|0.500000| |17.555032|8.780179|5.461422|4.060220|5.797304|2.716717|4.657158|2.328540|2.017361|1.797579|1.790776|1.999227|2.310995|2.180228|1.450332|2.523278|1.332008|0.037756|1.256859|1.158780|1.107392|1.579603|1.250657|7.785864|2.036989|1.834822|1.046256|1.074353|1.383221|1.707978|0.975216|0.919071|1.163315|0.301685|0.301681|0.500000| |8.864523|17.514641|8.848491|6.919562|8.360749|3.788050|6.621448|3.008556|2.548542|2.185719|2.125653|2.373120|2.853547|2.518749|1.664750|2.922688|1.497349|0.042093|1.397012|1.270797|1.218254|1.749844|1.407020|8.600134|2.265435|2.026529|1.138877|1.161353|1.481368|1.830967|1.054150|0.993232|1.260068|0.210820|0.173008|0.213002|0.500000| |8.864368|17.514272|8.848257|6.919513|8.360461|3.787527|6.620713|3.008041|2.547700|2.185083|2.125309|2.373048|2.853573|2.518469|1.664490|2.921764|1.497533|0.042072|1.414452|1.283651|1.218531|1.734054|1.391095|8.448876|2.204242|1.993800|1.122151|1.143731|1.462121|1.809824|1.041107|0.982293|1.237136|0.173007|0.210813|0.212999|0.303903|0.500000| |6.852682|8.828354|17.530092|8.929775|13.071538|4.945317|7.516834|4.015927|3.138958|2.683571|2.707538|3.217713|4.088086|3.136292|2.002440|3.439087|1.786497|0.050887|1.665891|1.496741|1.405167|2.015325|1.628493|9.695401|2.538808|2.255861|1.288286|1.324945|1.682467|2.060996|1.183612|1.104416|1.455085|0.168698|0.203256|0.140157|0.173389|0.211233|0.500000| |6.852561|8.828393|17.530624|8.930128|13.072698|4.946544|7.518062|4.017168|3.140556|2.684759|2.708244|3.217866|4.087976|3.136822|2.002890|3.440599|1.786179|0.050923|1.637535|1.476424|1.404737|2.040284|1.654262|9.926463|2.633833|2.303706|1.313832|1.352618|1.712042|2.092450|1.202926|1.120065|1.492882|0.203255|0.168691|0.140156|0.211244|0.173388|0.303212|0.500000| |4.514184|6.807790|8.802009|17.609492|16.528563|7.270254|12.959203|4.763261|3.810154|3.028447|2.833559|3.169860|4.089918|3.200400|2.083227|3.693445|1.812938|0.050448|1.668956|1.485859|1.421118|2.055024|1.689814|9.985322|2.642644|2.346467|1.298665|1.314254|1.656185|2.046784|1.190018|1.118752|1.431147|0.119229|0.110902|0.108108|0.204926|0.169785|0.173703|0.212053|0.500000| |4.514054|6.807404|8.801796|17.608959|16.528015|7.267078|12.954131|4.761487|3.807490|3.026858|2.832849|3.169832|4.090226|3.199928|2.082774|3.691669|1.813312|0.050414|1.699117|1.506652|1.421590|2.029504|1.662346|9.749843|2.546524|2.295886|1.273940|1.288786|1.629325|2.017274|1.171283|1.103135|1.397690|0.110900|0.119226|0.108104|0.169773|0.204912|0.212048|0.173705|0.302495|0.500000| |2.169919|2.556708|3.043850|3.869093|8.590084|7.207956|13.496834|8.964495|17.749784|8.951869|5.659713|4.978435|5.668607|5.651476|3.736058|7.217171|2.878096|0.075420|2.606731|2.162569|2.047014|2.961863|2.602850|13.784238|3.611640|3.252512|1.704999|1.673634|2.056069|2.564507|1.533194|1.444396|1.805755|0.059051|0.059032|0.055034|0.070406|0.070374|0.082128|0.082179|0.106539|0.106431|0.500000| |1.794447|2.018872|2.358790|2.742036|5.933106|4.136346|6.978085|5.629349|8.930553|17.837547|8.900680|5.637747|4.946151|9.516586|6.837199|15.125827|4.430071|0.108625|3.830336|2.951911|2.770370|4.059665|3.839397|18.005514|4.677328|4.200809|2.142796|2.066739|2.483489|3.098338|1.886659|1.763400|2.228155|0.049545|0.049530|0.045818|0.055150|0.055130|0.065392|0.065426|0.074470|0.074422|0.215607|0.500000| |2.189813|2.370539|2.927614|3.094964|7.107141|4.100317|5.933614|5.649536|4.974121|5.630668|8.884823|17.695593|8.960594|10.047993|4.835940|7.100266|4.042922|0.124091|3.350098|2.801259|2.533382|3.831655|3.306058|17.117168|4.553385|3.745892|2.208736|2.307190|2.781817|3.296724|1.921518|1.719656|2.694932|0.062063|0.062066|0.054151|0.062423|0.062426|0.085349|0.085340|0.079277|0.079287|0.107926|0.123903|0.500000| |2.992467|3.396224|4.669975|5.065009|13.929616|6.938500|8.609731|8.906569|5.656603|4.940368|5.639580|8.963924|17.762460|5.752663|3.280659|5.376273|2.765044|0.080077|2.440708|2.102632|1.947252|2.871924|2.418445|13.383522|3.556050|3.029896|1.738660|1.794461|2.216624|2.674843|1.552650|1.421057|2.028928|0.084296|0.084313|0.071311|0.087377|0.087396|0.137372|0.137296|0.121394|0.121452|0.124500|0.107468|0.216814|0.500000| |1.753557|1.885907|2.221620|2.376347|5.136772|3.110740|4.855226|4.091553|4.305626|5.750442|9.375315|7.713867|4.953762|26.090012|9.482383|10.890525|7.653829|0.251790|5.347129|4.093576|3.593055|5.633030|5.264394|23.057248|6.031552|4.879878|2.857573|2.929351|3.401744|4.024624|2.402317|2.116103|3.435745|0.049409|0.049405|0.044371|0.050491|0.050486|0.063679|0.063689|0.062710|0.062702|0.098296|0.143180|0.237437|0.117309|0.500000| |1.319086|1.413376|1.586161|1.709457|3.461588|2.133769|3.609299|2.532985|2.881630|3.608901|3.840006|3.115965|2.611995|6.740164|7.136254|12.649724|8.885762|0.174386|17.560108|8.830363|6.765219|7.820141|6.815058|28.040756|6.164729|6.619417|3.262335|2.954354|3.489991|4.483629|2.847047|2.662784|2.964389|0.036618|0.037058|0.034233|0.038272|0.038771|0.045050|0.044272|0.045983|0.046861|0.074539|0.112040|0.084661|0.064632|0.126400|0.500000| |1.399165|1.490882|1.687233|1.798590|3.675577|2.230313|3.696295|2.675512|2.939462|3.652338|4.182191|3.517734|2.867028|7.599011|6.872466|10.148516|8.797116|0.214224|17.544601|8.822546|5.503152|6.735662|5.494846|24.620952|5.573499|5.526207|3.098175|2.983999|3.556798|4.424454|2.701934|2.453791|3.116036|0.038834|0.039655|0.036116|0.039966|0.040855|0.048570|0.047092|0.047698|0.049240|0.073990|0.106105|0.099072|0.071513|0.154182|0.302992|0.500000| |1.184853|1.248465|1.384332|1.458532|2.901479|1.736893|2.932968|1.999465|2.165998|2.551889|2.776167|2.451465|2.103699|4.644184|4.098485|6.754630|5.505857|0.140059|8.833078|17.550359|8.904296|7.682466|4.902883|28.509622|5.801617|6.750817|3.772162|3.418253|4.172747|5.478608|3.441327|3.208183|3.227817|0.032980|0.033477|0.030902|0.033708|0.034235|0.039554|0.038747|0.039141|0.039976|0.056338|0.074960|0.069527|0.053959|0.095783|0.215193|0.210307|0.500000| |1.252841|1.313878|1.467909|1.533613|3.076779|1.823024|3.031621|2.121969|2.257016|2.675850|3.051712|2.744587|2.297167|5.314690|4.505443|6.816469|6.766138|0.200898|8.828640|17.536050|8.902984|9.541514|5.688319|32.723903|6.757147|6.937120|4.556153|4.410638|5.158005|6.345822|3.886181|3.329922|4.350602|0.035090|0.035453|0.032516|0.035393|0.035763|0.042050|0.041450|0.041036|0.041620|0.057578|0.076432|0.080394|0.059243|0.116465|0.173374|0.214916|0.302521|0.500000| |1.151104|1.218342|1.347034|1.429776|2.837165|1.714821|2.923107|1.970647|2.173294|2.577581|2.730902|2.359737|2.038490|4.552611|4.251349|7.421398|5.706896|0.133043|6.749272|8.801158|17.533245|12.305612|6.996522|45.189008|8.139830|12.027002|4.890592|3.863004|4.496372|6.157220|4.289157|4.135287|3.469690|0.032193|0.032199|0.030090|0.033245|0.033252|0.037960|0.037949|0.038918|0.038930|0.057178|0.077812|0.065742|0.051892|0.090877|0.197047|0.138509|0.215360|0.173697|0.500000| |1.119477|1.173528|1.294846|1.356171|2.681262|1.594563|2.696750|1.819868|1.955461|2.278068|2.477625|2.219731|1.918356|4.111706|3.578192|5.900022|4.901911|0.129889|5.514330|8.870240|17.620402|12.422597|5.641837|49.744211|8.344278|11.609285|6.906057|5.246014|6.099144|8.525293|6.105790|5.394839|4.308636|0.031423|0.031423|0.029268|0.031933|0.031933|0.036640|0.036641|0.036794|0.036794|0.051046|0.066607|0.063466|0.049627|0.085988|0.138965|0.123680|0.212733|0.218195|0.302192|0.500000| |1.384166|1.475452|1.667304|1.779150|3.629702|2.206161|3.666448|2.641494|2.915584|3.626369|4.110747|3.439415|2.815287|7.444496|6.914938|10.417345|8.809683|0.216273|5.500156|4.899885|5.654407|12.454273|17.676416|49.817354|14.514299|9.250776|4.687159|4.245251|4.506262|5.478696|3.566723|3.070855|4.648718|0.039193|0.038416|0.035760|0.040445|0.039599|0.046529|0.047922|0.048728|0.047264|0.073679|0.106325|0.096398|0.070172|0.149481|0.139828|0.123204|0.107933|0.127685|0.143665|0.127246|0.500000| |1.308437|1.401840|1.571676|1.694051|3.426285|2.112677|3.579026|2.503990|2.853006|3.570572|3.781750|3.067117|2.576593|6.624705|7.089289|12.813181|8.842459|0.174530|6.824855|5.758567|7.005825|12.237589|17.555900|44.659475|10.280722|10.117723|4.171601|3.551885|3.969512|5.091723|3.394389|3.112338|3.562064|0.036719|0.036347|0.033975|0.038433|0.038010|0.043908|0.044566|0.046398|0.045657|0.073985|0.111397|0.083264|0.063780|0.124080|0.201510|0.139625|0.129365|0.132272|0.208704|0.143160|0.301551|0.500000| 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