Version2.4 2021-05-26T03:49:11Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 23-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(cnc1)[N-]S(=O)(=O)c2ccc(cc2)NS(=O)(=O)c3ccc(cc3)N4CCCC4=O C38772274 RHF 6-31G(d) (6D,7F) c1cc(cnc1)[N-]S(=O)(=O)c2ccc(cc2)NS(=O)(=O)c3ccc(cc3)N4CCCC4=O C01[X(C21H19N4O5S2)] 147 C1 526 O=C1CCCN1c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)S(=O)(=O)[N-]c1cccnc1 O=C1CCCN1c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)S(=O)(=O)[N-]c1cccnc1 O=C1CCCN1c2ccc(cc2)[S](=O)(=O)Nc3ccc(cc3)[S](=O)(=O)[N-]c4cccnc4 InChIKey=CVPILRDUCARMNC-UHFFFAOYSA-N InChI=1S/C21H19N4O5S2/c26-21-4-2-14-25(21)18-7-11-20(12-8-18)31(27,28)23-16-5-9-19(10-6-16)32(29,30)24-17-3-1-13-22-15-17/h1,3,5-13,15,23H,2,4,14H2/q-1 InChI=1/C21H19N4O5S2/c26-21-4-2-14-25(21)18-7-11-20(12-8-18)31(27,28)23-16-5-9-19(10-6-16)32(29,30)24-17-3-1-13-22-15-17/h1,3,5-13,15,23H,2,4,14H2/q-1 c1cc(cnc1)[N-]S(=O)(=O)c2ccc(cc2)NS(=O)(=O)c3ccc(cc3)N4CCCC4=O C01[X(C21H19N4O5S2)] 147 C01 526 O=C1CCCN1c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)S(=O)(=O)[N-]c1cccnc1 O=C1CCCN1[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N[C]1[CH][CH][C]([CH][CH]1)[S]([N][C]1[CH][CH][CH][N][CH]1)([O])[O] [O][S]([O])([N][C]1[CH][CH][CH][N][CH]1)[C]2[CH][CH][C]([CH][CH]2)N[S](=O)(=O)[C]3[CH][CH][C]([CH][CH]3)N4CCCC4=O InChIKey=ANAOJAJFTIBCCS-UHFFFAOYSA-N InChI=1S/C21H19N4O5S2/c26-21-4-2-14-25(21)18-7-11-20(12-8-18)31(27,28)23-16-5-9-19(10-6-16)32(29,30)24-17-3-1-13-22-15-17/h1,3,5-13,15,23H,2,4,14H2 InChI=1/C21H19N4O5S2/c26-21-4-2-14-25(21)18-7-11-20(12-8-18)31(27,28)23-16-5-9-19(10-6-16)32(29,30)24-17-3-1-13-22-15-17/h1,3,5-13,15,23H,2,4,14H2 3650.5267061513 -2193.3386257 1-A 16940.3242 123 403 526 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.13237 -92.05078 -20.47923 -20.47679 -20.46621 -20.39388 -20.39341 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1734.63 1744.50 1757.53 1761.36 1769.93 1792.60 1815.54 1843.05 1864.57 1866.87 1883.35 1902.35 1914.42 1921.91 1942.09 1943.71 1981.31 2002.16 2050.53 2063.75 2078.69 2093.64 2103.41 2121.54 2148.00 2154.17 2193.24 2254.44 2269.91 2289.12 2303.59 2324.40 2373.09 2391.35 2412.48 2420.55 2433.29 2536.71 2537.15 2555.91 2563.50 2586.04 2604.05 2836.12 4605.92 4626.94 4670.67 4733.70 4746.34 4786.48 4791.60 4825.27 4825.56 4859.69 4881.23 4881.69 4886.23 4913.07 4916.86 4919.16 4938.21 4976.53 5475.85 0.413738 0.439304 0.440248 0.353299 -2192.924887 -2192.899322 -2192.898378 -2192.985326 2.916250D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE c1cc(cnc1)[N-]S(=O)(=O)c2ccc(cc2)NS(=O)(=O)c3ccc(cc3)N4CCCC4=O C38772274 RHF 6-31G(d) (6D,10F) C1 471.079689 |X|Y|Z| 104.358677 70.781327 32.242273 61.985623 27 6 7 16 21 4 2 |36.858105| |13.805778|36.858105| |7.905260|13.626875|36.858105| |7.062546|8.037353|13.528705|36.858105| |8.053790|6.920685|7.901477|14.443554|53.358707| |13.773645|8.004159|6.913513|8.367162|19.628713|36.858105| |5.230304|8.034356|13.850084|7.639489|7.012675|4.612757|53.358707| |3.825558|4.971850|7.410146|6.214262|5.914108|3.686706|16.635322|388.023441| |3.495951|4.266544|5.980819|5.769151|5.742707|3.506578|10.227196|92.780831|73.516695| |3.435811|4.195541|5.853836|5.617934|5.612818|3.438456|10.159292|93.339266|13.928203|73.516695| |3.069916|3.894650|4.861910|4.021981|4.290543|2.860013|10.073013|76.015705|13.140134|13.069864|36.858105| |2.990946|3.789731|4.409237|3.573409|3.945740|2.718120|8.599112|49.213404|10.557094|8.745528|13.714997|36.858105| |2.489494|3.024195|3.355449|2.839907|3.262216|2.279672|5.942181|33.629075|7.697172|6.793690|7.955397|13.823842|36.858105| |2.205699|2.620864|2.919039|2.551522|2.960954|2.054864|5.027177|29.863550|6.783731|6.574979|6.882501|7.937890|13.692077|36.858105| |2.241376|2.662028|3.043169|2.698654|3.097357|2.115765|5.286772|33.554574|7.277585|7.905156|7.925723|6.863379|7.931884|13.790418|36.858105| |2.589371|3.144374|3.772670|3.312586|3.671396|2.455721|6.926696|49.375699|9.618692|11.695308|13.793663|7.943873|6.888716|7.953644|13.698056|36.858105| |1.907355|2.210631|2.403328|2.145589|2.550698|1.787019|3.950265|22.777292|5.377177|5.185028|4.545552|5.148116|7.806330|13.317247|7.818002|5.145373|53.358707| |1.717643|1.953948|2.135666|1.961773|2.355647|1.637870|3.418616|20.148738|4.995912|4.672382|3.731667|4.021413|5.289364|7.144602|5.737008|4.209547|15.565663|388.023441| |1.648686|1.863644|2.053618|1.913856|2.301093|1.588088|3.264570|19.635721|4.828379|4.740913|3.545634|3.549811|4.305832|5.903654|5.791321|4.256417|10.327716|94.775070|73.516695| |1.574083|1.770439|1.898406|1.748188|2.129825|1.497288|2.977550|16.988165|4.232802|3.940736|3.012628|3.315178|4.255211|5.093621|4.134142|3.256503|10.574858|94.445814|13.616283|73.516695| |1.831103|2.086124|2.315328|2.144463|2.557260|1.759683|3.709784|22.402833|5.888087|5.024454|4.067576|4.469426|5.568417|6.331236|5.214862|4.291240|9.531296|76.907418|13.098118|12.914964|36.858105| |1.923938|2.195064|2.498634|2.351445|2.771822|1.873547|4.022950|25.630950|6.970809|5.803501|4.558804|4.622395|5.169026|5.812184|5.535198|4.901586|7.450164|49.860084|11.533289|8.776692|13.760076|36.858105| |2.034137|2.311482|2.662248|2.545138|2.992265|2.001524|4.228586|27.228704|8.072881|5.983857|4.465075|4.535861|4.620987|4.614411|4.444554|4.392183|5.657735|33.911899|7.847617|6.757746|7.962383|13.808016|36.858105| |2.037369|2.301584|2.598060|2.468156|2.939576|1.992295|4.052833|24.659684|7.387427|5.264920|3.933563|4.311966|4.415259|4.081765|3.699095|3.652633|5.149794|29.974591|6.532711|6.454747|6.856037|7.911479|13.682354|36.858105| |1.912927|2.157468|2.371438|2.213803|2.667898|1.843620|3.693600|21.519384|6.065841|4.625982|3.561648|4.121632|4.585198|4.207460|3.570894|3.347899|5.674036|33.736316|6.792960|7.691962|7.931571|6.859947|7.916910|13.622012|36.858105| |1.822887|2.065161|2.257488|2.085904|2.511348|1.744331|3.561588|20.750817|5.566575|4.549714|3.619515|4.201542|5.142412|5.076349|4.080114|3.567670|7.514613|49.447347|8.800770|11.200145|13.720966|7.936686|6.889272|7.922928|13.807712|36.858105| |2.128029|2.372895|2.681640|2.603310|3.128580|2.108014|4.054274|24.233089|7.660204|5.135865|3.553981|3.823023|3.668923|3.307881|3.090717|3.193746|4.118027|22.941059|5.178588|5.112475|4.561372|5.185966|7.920318|13.577486|7.771726|5.150801|53.358707| |2.350368|2.614587|3.046244|3.054360|3.627114|2.378368|4.534271|27.979381|9.718408|5.901246|3.762098|3.815289|3.432208|3.106851|3.041455|3.313758|3.743067|20.235806|4.744653|4.446050|3.772398|4.509225|6.619259|7.600906|5.063108|3.916927|17.631015|36.858105| |2.410941|2.615093|2.967292|3.027134|3.715305|2.463514|4.205944|24.222327|8.064894|5.140037|3.140821|3.245059|2.912592|2.600699|2.523856|2.741029|3.181657|16.899501|3.949895|3.831825|2.996569|3.357500|4.390723|5.177799|4.055385|3.203473|11.041861|12.455234|36.858105| |2.071592|2.224490|2.446246|2.454975|3.075306|2.091834|3.478146|19.623879|6.091932|4.261418|2.677059|2.832138|2.663629|2.406021|2.289462|2.401052|3.042654|16.527709|3.819839|3.842837|2.945832|3.179821|4.070986|5.148678|4.286987|3.281132|11.128082|7.949360|12.472926|36.858105| |1.990022|2.176665|2.394714|2.338993|2.883631|1.973296|3.517479|20.111749|6.126870|4.333845|2.901031|3.153628|3.070502|2.769319|2.568593|2.624673|3.548672|19.713928|4.442027|4.585194|3.704438|3.922944|5.195137|7.719371|6.355165|4.358439|18.956731|8.061437|7.940168|12.561378|36.858105| |1.820499|1.981908|2.141589|2.073089|2.580920|1.790703|3.142987|17.657302|5.166276|3.853069|2.608388|2.876329|2.899173|2.638187|2.405723|2.398608|3.485971|19.637566|4.358566|4.715524|3.643236|3.645728|4.501167|6.538279|6.554754|4.509112|11.295702|5.410366|5.370254|7.878462|15.902149|73.516695| |17.691154|8.901612|5.619107|5.048201|7.781251|8.903140|5.749857|22.828673|5.261728|5.185335|2.712276|2.697230|2.301022|2.045457|2.057260|2.327552|2.441036|11.481435|2.747086|2.657740|1.706745|1.772380|1.860742|1.876913|1.786011|1.709601|2.658502|2.121132|2.188807|1.919085|1.849356|3.042019|0.500000| |8.877279|17.716162|8.945058|5.686451|6.773798|5.657723|10.138995|32.915972|6.943470|6.863341|3.971110|4.035065|3.243216|2.764519|2.755380|3.195601|3.171289|14.377509|3.393420|3.273660|2.133269|2.207126|2.291983|2.295765|2.192400|2.121299|3.172539|2.504131|2.484088|2.153503|2.144007|3.510644|0.212596|0.500000| |5.052655|5.674197|8.840271|17.738505|12.761381|5.905743|9.325678|49.112960|12.190782|11.874197|4.200412|3.587728|2.860428|2.615144|2.819151|3.519668|2.984662|14.451642|3.562850|3.188098|2.243469|2.513026|2.748975|2.614214|2.296751|2.156937|3.764083|3.337347|3.230956|2.572404|2.444320|3.809252|0.109196|0.124272|0.500000| |8.865924|5.657233|4.970985|5.888274|12.669004|17.682818|4.979707|21.810292|5.286250|5.194084|2.463651|2.359536|2.022492|1.841293|1.890724|2.160094|2.209876|10.671953|2.593671|2.457459|1.606804|1.703859|1.817378|1.815564|1.688384|1.597983|2.622233|2.159632|2.261784|1.949077|1.826204|2.965272|0.212910|0.123718|0.129841|0.500000| |3.351454|4.342092|4.958589|3.875760|4.275530|2.984378|9.559106|47.089320|10.707510|8.041456|8.939341|17.763548|8.921477|5.641276|4.950719|5.661271|5.674574|24.297734|5.357266|5.235569|3.866286|3.955418|4.100374|4.150506|3.981002|3.860359|5.292982|3.919664|3.478906|3.002881|3.285385|5.295180|0.083677|0.130499|0.104857|0.071290|0.500000| |2.371324|2.837189|3.048673|2.597394|3.044886|2.159715|5.167227|27.805049|6.626395|5.692731|5.652375|8.942555|17.698050|8.895470|5.644059|4.958935|9.761643|36.093839|6.997596|7.861622|5.373520|4.627348|4.237223|4.349130|4.869124|5.515195|4.945466|3.275416|2.855489|2.683789|3.139596|5.405005|0.061747|0.085422|0.071794|0.053673|0.214813|0.500000| |2.022433|2.354511|2.658674|2.412511|2.816663|1.927431|4.444407|27.729740|6.158952|6.931747|5.635911|4.949046|5.649457|8.956322|17.742881|8.865211|9.790199|41.464180|12.014306|7.442839|4.830881|5.099403|3.992841|3.300186|3.207850|3.712413|3.774833|2.724282|2.279904|2.095793|2.340441|3.935607|0.051926|0.067277|0.070299|0.048337|0.107520|0.124285|0.500000| |2.539202|3.032003|3.677768|3.348780|3.719736|2.453533|6.471275|47.391684|9.152449|13.792390|8.983394|5.662387|4.963587|5.649552|8.875541|17.759438|5.669575|25.781035|6.849352|5.107616|3.667878|4.277433|3.920670|3.238640|2.927818|3.074631|3.956876|3.094155|2.583285|2.253402|2.415902|3.915599|0.063136|0.083788|0.101128|0.060169|0.124771|0.107684|0.212662|0.500000| |1.876967|2.168175|2.315165|2.055171|2.464143|1.745134|3.761271|20.955194|4.975825|4.712880|4.041250|4.810165|7.350573|9.271459|5.822382|4.289351|25.924148|61.646369|10.253816|14.004535|6.044335|4.607590|3.718322|3.573614|4.106018|5.434208|3.954692|2.607102|2.263455|2.192381|2.562686|4.548179|0.049431|0.064143|0.057688|0.044172|0.113308|0.219948|0.147682|0.098311|0.500000| |1.889184|2.151788|2.464582|2.336502|2.749864|1.848912|3.970437|25.822483|6.802251|6.121043|4.584922|4.325318|4.723022|5.721186|6.166869|5.378352|7.235448|47.507939|13.300552|8.147123|8.926704|17.778379|8.953165|5.641170|4.949963|5.648661|5.726188|3.938827|3.003924|2.801385|3.299351|5.443481|0.048251|0.059844|0.069976|0.046737|0.101073|0.113628|0.168656|0.135470|0.119844|0.500000| |2.088223|2.360655|2.768964|2.712639|3.172950|2.086643|4.350882|29.049704|9.029403|6.535556|4.437244|4.213475|4.043022|4.051392|4.163691|4.377318|4.860273|28.105851|6.901504|5.698279|5.676819|9.003675|17.778541|8.880498|5.630063|4.965521|9.859938|7.475255|4.672657|4.099733|4.838372|7.185421|0.052617|0.063967|0.083321|0.052588|0.106992|0.101125|0.105300|0.113470|0.088698|0.217677|0.500000| |1.867916|2.086537|2.255601|2.108669|2.573807|1.796332|3.447586|19.473786|5.471097|4.188367|3.125994|3.646893|3.981490|3.571638|3.048443|2.896865|4.863542|27.884757|5.708046|6.744964|5.652556|4.953684|5.642359|8.889804|17.825086|8.955135|9.629048|4.636543|4.031406|4.533070|6.965131|14.734802|0.048812|0.059065|0.060126|0.045953|0.101763|0.121757|0.076660|0.071213|0.101087|0.107617|0.123873|0.500000| |1.727110|1.945774|2.090043|1.922933|2.338489|1.642540|3.264749|18.493950|4.854696|4.089621|3.198044|3.751212|4.682714|4.617059|3.651574|3.159002|7.344511|46.955131|8.114012|12.761521|8.913737|5.648437|4.961809|5.640346|8.953294|17.734724|5.673547|3.278475|2.810737|2.923641|3.775755|7.223240|0.045413|0.056020|0.054652|0.042000|0.097377|0.147815|0.093841|0.076211|0.159840|0.124241|0.107761|0.216107|0.500000| |2.625082|2.992590|3.607598|3.570754|4.088489|2.641636|5.543104|36.000977|13.950517|7.209446|4.700102|4.651504|3.958720|3.514778|3.491241|3.961425|4.067390|21.322088|5.009239|4.582830|3.927045|4.795971|6.856673|7.030401|4.846491|3.936971|12.264902|17.639946|8.710085|5.739690|5.945604|7.877529|0.064843|0.079187|0.109910|0.065467|0.132571|0.101624|0.084789|0.101634|0.077847|0.118271|0.220692|0.119847|0.091237|0.500000| |2.171241|2.385268|2.779987|2.851396|3.422153|2.227009|4.094172|25.698781|8.675833|5.706570|3.427717|3.347097|3.064432|2.884380|2.898992|3.149137|3.523000|19.471334|4.696824|4.267589|3.579141|4.414702|6.411255|6.475788|4.431491|3.586467|12.297127|17.529031|8.773323|6.602227|6.473679|8.372776|0.054540|0.063126|0.088102|0.056669|0.092902|0.080420|0.073739|0.083887|0.067475|0.110827|0.225578|0.111439|0.083791|0.300484|0.500000| 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