Version2.4 2021-05-29T07:32:51Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 30-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)S(=O)(=O)Nc2ccc(c(c2)C(=O)[O-])N3CCC(=CC3)c4ccccc4C C33253703 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)S(=O)(=O)Nc2ccc(c(c2)C(=O)[O-])N3CCC(=CC3)c4ccccc4C C01[X(C26H25N2O4S1)] 168 C1 549 Cc1ccc(cc1)S(=O)(=O)Nc1ccc(c(c1)C(=O)[O-])N1CCC(=CC1)c1ccccc1C Cc1ccc(cc1)S(=O)(=O)Nc1ccc(c(c1)C(=O)[O-])N1CCC(=CC1)c1ccccc1C Cc1ccc(cc1)[S](=O)(=O)Nc2ccc(N3CCC(=CC3)c4ccccc4C)c(c2)C([O-])=O InChIKey=LHAOWVBMXWBPCA-UHFFFAOYSA-M InChI=1S/C26H26N2O4S/c1-18-7-10-22(11-8-18)33(31,32)27-21-9-12-25(24(17-21)26(29)30)28-15-13-20(14-16-28)23-6-4-3-5-19(23)2/h3-13,17,27H,14-16H2,1-2H3,(H,29,30)/p-1 InChI=1/C26H26N2O4S/c1-18-7-10-22(11-8-18)33(31,32)27-21-9-12-25(24(17-21)26(29)30)28-15-13-20(14-16-28)23-6-4-3-5-19(23)2/h3-13,17,27H,14-16H2,1-2H3,(H,29,30)/p-1/fC26H25N2O4S/q-1 Cc1ccc(cc1)S(=O)(=O)Nc2ccc(c(c2)C(=O)[O-])N3CCC(=CC3)c4ccccc4C C01[X(C26H25N2O4S1)] 168 C01 549 Cc1ccc(cc1)S(=O)(=O)Nc1ccc(c(c1)C(=O)[O-])N1CCC(=CC1)c1ccccc1C C[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N[C]1[CH][CH][C]([C]([CH]1)[C]([O])[O])[N@]1CCC(=CC1)[C]1[CH][CH][CH][CH][C]1C C[C]1[CH][CH][C]([CH][CH]1)[S](=O)(=O)N[C]2[CH][CH][C]([C]([CH]2)[C]([O])[O])N3CCC(=CC3)[C]4[CH][CH][CH][CH][C]4C InChIKey=SRHMOUFEYQBVNJ-UHFFFAOYSA-N InChI=1S/C26H25N2O4S/c1-18-7-10-22(11-8-18)33(31,32)27-21-9-12-25(24(17-21)26(29)30)28-15-13-20(14-16-28)23-6-4-3-5-19(23)2/h3-13,17,27H,14-16H2,1-2H3 InChI=1/C26H25N2O4S/c1-18-7-10-22(11-8-18)33(31,32)27-21-9-12-25(24(17-21)26(29)30)28-15-13-20(14-16-28)23-6-4-3-5-19(23)2/h3-13,17,27H,14-16H2,1-2H3 3461.0815243023 -1804.9494506 1-A 21136.5618 122 427 549 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.11715 -20.46356 -20.46213 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|2.879682|3.590043|3.677438|4.465977|5.813756|5.500401|4.195490|50.343521|10.929788|8.913945|18.050023|36.858105| |2.539927|3.064556|3.040660|3.551001|4.553140|4.651056|3.648375|39.643004|10.476787|7.331673|10.625475|13.763141|36.858105| |2.438351|2.844252|2.730143|3.033492|3.724483|4.039404|3.392272|29.050744|7.674528|5.710265|7.013377|8.007080|13.785764|36.858105| |2.576536|2.948326|2.783995|2.995155|3.546013|3.906714|3.467417|25.619294|6.376927|5.181154|6.137020|6.831291|7.838216|13.650691|36.858105| |2.919343|3.389116|3.236903|3.476524|4.035975|4.338023|3.897019|27.878318|6.455201|5.657073|6.944427|7.856621|6.786797|7.916291|13.621947|36.858105| |3.141067|3.849804|3.854621|4.403480|5.288867|5.272934|4.400925|37.481718|8.002588|7.291854|10.592954|13.765312|7.955055|6.965618|7.954953|13.710979|36.858105| |2.942328|3.247673|3.075826|3.139706|3.406226|3.634880|3.537517|22.470765|5.139982|4.809982|5.249361|5.011432|4.383486|4.932827|7.307007|12.336057|7.614922|36.858105| |3.499312|3.796595|3.509451|3.433653|3.613401|3.915200|4.029914|22.392116|5.044931|4.828093|4.977945|4.478532|3.815952|4.084596|5.445206|8.128974|6.561020|15.509773|73.516695| |2.491955|2.689920|2.585540|2.644594|2.829303|2.961446|2.879921|19.332237|4.487587|4.248523|4.504627|4.148935|3.824473|4.388406|6.257085|8.128855|5.608635|15.468603|15.171255|73.516695| |2.338600|2.576355|2.398173|2.506244|2.876246|3.199418|2.980742|20.385355|5.163716|4.271860|4.600398|4.535796|5.163951|7.941158|13.467595|7.676459|5.120568|6.209312|8.511349|10.753786|53.358707| |1.993578|2.168984|2.058523|2.158304|2.429174|2.616424|2.442845|17.707328|4.495490|3.820541|4.000091|3.748402|4.303618|6.077903|7.699241|5.408530|4.043519|4.793412|6.709579|9.350661|17.930341|36.858105| |1.896267|2.024156|1.930845|1.995806|2.185346|2.321756|2.220518|15.675133|3.886704|3.462642|3.520857|3.178718|3.404415|4.318430|5.505343|4.681402|3.562914|4.809442|6.726325|10.620648|10.489004|12.461478|36.858105| |1.960506|2.049494|1.920705|1.943278|2.106869|2.278066|2.240848|14.651442|3.630156|3.242160|3.196864|2.839325|2.969814|3.675599|4.710262|4.227745|3.237303|4.706348|6.967690|10.067604|9.077655|7.659931|12.583938|36.858105| |2.191300|2.282625|2.094024|2.096780|2.291565|2.542859|2.535906|15.574437|3.878288|3.398811|3.347528|3.005205|3.135553|3.929752|5.189545|4.629709|3.468525|5.155031|7.898084|9.956184|10.473247|6.898359|7.758845|14.421358|36.858105| |2.474454|2.647220|2.397151|2.425735|2.730090|3.115837|3.052390|18.456170|4.644816|3.912278|3.986484|3.736319|3.985564|5.320774|7.674624|6.171098|4.341721|6.076246|9.113057|10.275358|17.921657|7.741240|6.497192|7.608092|12.662594|36.858105| |1.767178|1.816262|1.711774|1.717044|1.829488|1.956506|1.947992|12.696054|3.134474|2.861327|2.729234|2.345292|2.417351|2.858290|3.453155|3.249900|2.636803|3.683409|5.765023|7.828929|5.955982|4.959058|7.337630|12.721918|7.760869|4.911244|36.858105| |1.635696|1.668719|1.567048|1.566947|1.669080|1.791927|1.791179|11.589367|2.894072|2.622190|2.448016|2.074764|2.162661|2.535339|2.945807|2.730936|2.278750|2.982244|4.816229|6.004384|5.019297|4.145861|5.314399|7.650521|6.060632|4.167648|13.687018|36.858105| |1.495915|1.512940|1.428356|1.422692|1.499895|1.597216|1.604577|10.413038|2.592739|2.382917|2.181644|1.816201|1.875752|2.146499|2.439874|2.311134|1.980581|2.528704|4.171379|5.046309|3.969136|3.218831|3.968806|5.039093|4.280949|3.221492|7.853055|13.751092|36.858105| |1.463400|1.475627|1.403503|1.395712|1.457754|1.537334|1.547368|10.115233|2.493603|2.332981|2.127064|1.756798|1.788646|2.016579|2.295804|2.229458|1.928674|2.487470|4.123630|5.042079|3.628980|2.916256|3.658284|4.440224|3.743100|2.895005|6.818950|7.976868|13.782522|36.858105| |1.554949|1.574210|1.504100|1.498006|1.560263|1.636797|1.644535|10.820350|2.641025|2.495304|2.302573|1.911100|1.923785|2.166966|2.512010|2.485364|2.130667|2.852701|4.673596|5.987539|3.939004|3.161099|4.159845|5.022910|4.062122|3.113381|7.936485|6.948743|7.969955|13.752560|36.858105| |1.713716|1.752057|1.669080|1.669747|1.753684|1.848143|1.846962|12.160952|2.961657|2.775096|2.623335|2.219853|2.236694|2.567524|3.072487|3.031090|2.516468|3.557858|5.639810|7.812816|4.948261|4.013625|5.772003|7.510744|5.448226|3.929156|13.579243|7.908761|6.798218|7.846470|13.697378|36.858105| |1.817141|1.870694|1.801480|1.808472|1.886262|1.962966|1.954184|13.086234|3.133613|2.996154|2.872143|2.433819|2.393566|2.707479|3.295919|3.410695|2.826528|4.217159|6.538773|10.018264|5.055351|3.989503|5.693632|6.354426|4.918430|3.862624|7.465439|4.993646|4.414593|5.011557|7.589922|12.585621|36.858105| |17.557794|8.839669|5.709268|4.221149|3.967031|4.671699|6.981363|20.678493|4.872483|4.678458|3.570794|2.665467|2.417000|2.347491|2.459935|2.709362|2.854824|2.704081|5.598427|4.120689|3.089090|1.937837|1.833329|1.908607|2.147732|2.426027|1.724755|1.613526|1.477056|1.435444|1.511750|1.658774|1.735228|0.500000| |17.544229|8.892777|6.123914|4.410084|4.011195|4.540101|6.482416|20.951758|4.755174|4.743946|3.803431|2.885608|2.539724|2.484352|2.696354|3.106284|3.259379|3.255572|7.152777|4.863065|3.362668|2.094837|2.017162|2.111844|2.376946|2.662994|1.905632|1.752107|1.599865|1.570145|1.677533|1.855520|1.977159|0.301939|0.500000| |17.570504|8.834170|7.182634|4.727206|3.966465|4.178001|5.598699|20.694964|4.664694|4.884570|3.591805|2.596662|2.291672|2.184766|2.291160|2.586473|2.800517|2.623607|5.464582|4.028990|2.843175|1.812382|1.738734|1.789381|1.971886|2.188846|1.631705|1.514534|1.397059|1.375075|1.460664|1.596680|1.697238|0.301212|0.301477|0.500000| |6.990911|8.911980|17.707934|8.949247|5.663511|4.953903|5.654198|27.866859|5.760901|6.912791|4.665143|3.143639|2.639130|2.398201|2.460826|2.847609|3.317149|2.785838|5.652963|4.250827|2.935738|1.881782|1.790632|1.787177|1.931135|2.165986|1.613772|1.480724|1.360862|1.345708|1.442768|1.588511|1.718507|0.145783|0.161187|0.218624|0.500000| |4.085497|5.624891|8.898325|17.751751|8.932569|5.641429|4.959491|47.360713|8.266411|13.469112|7.066386|4.120330|3.293046|2.790302|2.733170|3.150127|3.984263|2.870227|5.474721|4.399082|3.132989|2.022797|1.885355|1.820031|1.935515|2.204752|1.621728|1.480808|1.352337|1.333553|1.433077|1.589348|1.728791|0.097384|0.102345|0.112263|0.215253|0.500000| |4.095762|5.626680|4.958105|5.640899|8.912984|17.761892|8.919985|47.198845|12.793036|8.081694|7.450150|5.918833|5.457810|4.744609|4.372068|4.557591|5.330988|3.639900|6.696289|5.319933|4.824215|2.855141|2.462501|2.398605|2.694804|3.391305|2.033869|1.870366|1.654019|1.577327|1.670943|1.894420|1.991362|0.110571|0.106202|0.096199|0.107599|0.124225|0.500000| |7.027109|8.907015|5.656236|4.956659|5.665468|8.967111|17.715236|27.866732|6.809531|5.708885|4.779214|3.766543|3.438933|3.343882|3.468195|3.772395|3.993409|3.481742|7.051158|5.075077|4.194050|2.499536|2.265916|2.328953|2.688229|3.262855|2.021254|1.872649|1.671609|1.599352|1.688441|1.895692|1.978691|0.205873|0.177578|0.141689|0.124173|0.107633|0.215885|0.500000| |2.822377|3.547880|4.043542|5.372602|6.185351|4.752076|3.764073|61.726168|10.176454|13.616859|25.931043|9.213636|5.875761|4.328594|4.030146|4.759933|7.188587|3.822887|6.515464|5.899339|4.227155|2.749489|2.492310|2.267989|2.349275|2.732046|1.959758|1.749476|1.569767|1.544917|1.683134|1.911533|2.120755|0.070813|0.077123|0.073477|0.098812|0.155093|0.125438|0.089806|0.500000| |2.350206|2.822857|2.833557|3.343046|4.274954|4.257804|3.327947|40.348589|11.902228|7.585764|9.770212|8.926173|17.745466|8.879615|5.594397|4.909284|5.655880|3.515738|5.603803|5.617111|5.706127|3.699056|2.970716|2.609210|2.728134|3.359835|2.172368|1.976862|1.733175|1.651358|1.759251|2.015421|2.132755|0.062707|0.064355|0.059537|0.068839|0.087674|0.139597|0.087110|0.149476|0.500000| |2.211820|2.532467|2.418680|2.654698|3.207821|3.496569|3.001001|25.063024|6.897744|5.068878|5.679126|5.677046|8.944628|17.706435|8.952177|5.647100|5.000015|4.028041|6.087102|6.662516|10.083375|6.317348|4.255342|3.609152|3.823764|5.053137|2.826527|2.564460|2.165760|2.007572|2.124965|2.495199|2.561761|0.060010|0.062315|0.055374|0.059634|0.068355|0.114721|0.083746|0.099248|0.214156|0.500000| |3.426040|4.233990|4.400920|5.000860|5.560176|5.222533|4.556295|36.575143|7.333242|7.507871|9.710283|8.912368|5.650915|5.000254|5.668956|8.995260|17.712115|7.248138|12.645117|9.474325|5.650708|3.411637|3.160694|2.949139|3.143137|3.756622|2.473752|2.141057|1.886976|1.860083|2.065145|2.413494|2.750076|0.083946|0.099719|0.085578|0.105862|0.126385|0.135181|0.111176|0.209688|0.124234|0.108338|0.500000| |1.873784|2.021746|1.908329|1.990869|2.238929|2.429019|2.281814|16.310442|4.220640|3.538428|3.578286|3.255271|3.794162|5.189314|5.858458|4.289777|3.398907|3.860477|5.711039|7.314815|12.439225|17.455999|8.876455|6.819945|6.352480|6.810901|4.764037|4.304038|3.315832|2.906794|3.036852|3.729146|3.511621|0.051167|0.054376|0.047406|0.048582|0.051844|0.074185|0.065577|0.068003|0.094281|0.163118|0.081120|0.500000| |1.927484|2.122577|2.047485|2.183330|2.469751|2.605444|2.382327|18.590207|4.726949|4.019817|4.304683|4.050132|4.811642|6.774745|7.572080|5.333383|4.193335|4.458271|6.243045|8.615442|12.573265|17.597783|8.828353|5.555309|5.009902|5.665433|4.054217|3.463206|2.813679|2.608314|2.833899|3.495312|3.596334|0.051792|0.055743|0.048981|0.051994|0.057395|0.079085|0.066608|0.081942|0.115599|0.198349|0.096876|0.302639|0.500000| |1.711084|1.817684|1.746152|1.807485|1.966660|2.069393|1.978249|14.262654|3.557031|3.192336|3.172531|2.788340|3.006692|3.693059|4.348119|3.760468|3.030951|3.811546|5.560565|8.181805|7.632999|8.842062|17.488437|8.877909|5.801596|4.881738|7.027310|5.482736|4.191951|3.849765|4.290106|5.677173|5.279268|0.046122|0.050240|0.043941|0.045290|0.047831|0.060853|0.055949|0.062647|0.074953|0.104236|0.075768|0.219135|0.209186|0.500000| |1.952683|2.094325|2.019982|2.096040|2.277241|2.382950|2.272772|16.365461|3.977745|3.633915|3.755589|3.398624|3.514644|4.314167|5.634266|5.207766|3.927919|5.617525|7.488405|13.892520|9.308686|8.884222|17.604480|8.917319|6.367567|5.699163|6.220594|4.457046|3.541259|3.439458|4.084339|5.703964|6.584462|0.051849|0.057929|0.049906|0.052182|0.055289|0.069268|0.063548|0.074998|0.084040|0.112473|0.097761|0.174501|0.217359|0.299871|0.500000| |2.198145|2.240961|2.034687|2.005109|2.165602|2.416490|2.466539|14.480622|3.603404|3.185440|3.047260|2.671467|2.746690|3.317987|4.177457|3.905217|3.063900|4.446471|7.328288|8.311962|7.550865|4.989184|5.526416|9.150174|17.667573|8.686607|7.173304|6.220818|4.513539|3.892885|4.103934|5.226101|4.532495|0.060349|0.066757|0.054955|0.052450|0.051313|0.070435|0.073598|0.059697|0.067411|0.089984|0.079086|0.134487|0.108629|0.126698|0.134022|0.500000| |2.846934|3.044511|2.708468|2.701065|3.027703|3.516063|3.527961|19.743792|4.868869|4.157851|4.244026|3.987113|4.024434|5.079528|7.466523|7.120175|4.897172|7.618317|12.086014|11.392237|12.459769|5.758853|5.215601|6.008723|9.011693|17.596121|4.290368|3.630171|2.921404|2.700178|2.941576|3.660984|3.755763|0.076817|0.086688|0.068907|0.067492|0.067257|0.104342|0.105525|0.081252|0.092899|0.126377|0.119966|0.138872|0.129825|0.112575|0.139505|0.210392|0.500000| |2.438787|2.592664|2.317793|2.334786|2.645429|3.077835|3.034341|17.819677|4.593351|3.770870|3.730335|3.417172|3.735834|4.904307|6.169513|4.931223|3.781186|4.653234|7.481644|7.741390|12.392271|6.281863|5.109761|5.916493|8.993848|17.385111|4.251241|3.897571|3.062356|2.697938|2.807532|3.398998|3.240591|0.067702|0.072091|0.059723|0.058048|0.058704|0.094824|0.092332|0.070271|0.090133|0.137140|0.091704|0.176135|0.134838|0.115793|0.122872|0.213035|0.304058|0.500000| |1.646029|1.684024|1.572401|1.575046|1.691456|1.831524|1.826163|11.760321|2.969146|2.645258|2.467630|2.098904|2.221276|2.634332|3.024115|2.729522|2.277993|2.893791|4.684806|5.662310|5.271528|4.347950|5.142647|7.169221|6.282793|4.435006|8.954747|17.710274|8.927625|5.664346|4.990656|5.640069|4.074240|0.045416|0.048717|0.042164|0.041072|0.041191|0.053613|0.053419|0.048553|0.056644|0.075353|0.058861|0.132728|0.099230|0.145974|0.115610|0.179636|0.103922|0.120607|0.500000| |1.416049|1.427839|1.346574|1.339900|1.412425|1.505831|1.514605|9.813747|2.457836|2.251185|2.037301|1.683819|1.747082|1.987341|2.219767|2.092043|1.815764|2.250972|3.752334|4.400510|3.576047|2.875227|3.377478|4.115700|3.679649|2.890722|5.609056|8.907356|17.695678|8.896993|5.649765|4.911455|3.533168|0.039060|0.041865|0.036810|0.035679|0.035400|0.043393|0.043955|0.040621|0.045230|0.056186|0.048070|0.083959|0.070647|0.099331|0.083787|0.108819|0.073025|0.078420|0.215255|0.500000| |1.367584|1.372821|1.309797|1.300129|1.350824|1.418721|1.430988|9.377433|2.311408|2.176998|1.959146|1.601032|1.625427|1.810780|2.032973|1.985927|1.745350|2.199239|3.690404|4.395099|3.153785|2.509756|3.045268|3.549451|3.101089|2.493543|4.922075|5.653031|8.900839|17.692840|8.910791|5.607982|4.098785|0.037319|0.040649|0.035890|0.035051|0.034626|0.040301|0.041017|0.039631|0.041981|0.050129|0.047046|0.069750|0.063443|0.089107|0.080681|0.089914|0.065378|0.065366|0.124196|0.213641|0.500000| |1.507131|1.521271|1.463523|1.455594|1.503360|1.563984|1.573801|10.426683|2.528448|2.423952|2.217463|1.820927|1.814029|2.012066|2.313083|2.329890|2.030350|2.688772|4.454642|5.629495|3.527985|2.794721|3.579124|4.086861|3.429529|2.748266|5.646007|4.988832|5.664844|8.943411|17.686593|8.945187|7.106547|0.040538|0.045181|0.039580|0.039241|0.038882|0.044038|0.044613|0.045372|0.046226|0.054449|0.055304|0.073890|0.071190|0.102014|0.101289|0.095968|0.073603|0.068984|0.108122|0.124251|0.215961|0.500000| |1.731180|1.801554|1.754206|1.782504|1.864465|1.918849|1.883983|13.165388|3.151756|3.027519|2.924427|2.472576|2.445322|2.753757|3.298194|3.377340|2.834219|4.005151|6.062632|9.577562|4.971507|4.098313|5.945840|5.696274|4.333233|3.585265|6.236031|4.433975|3.959793|4.429031|6.254041|8.849768|17.515272|0.045839|0.051825|0.045089|0.046474|0.047686|0.054229|0.052544|0.060187|0.060755|0.072554|0.076081|0.099053|0.106468|0.161908|0.203488|0.107525|0.095440|0.084107|0.103525|0.090177|0.103533|0.168785|0.500000| 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