Version2.4 2021-06-02T05:23:39Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 04-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1ccc(cc1)c2csc(n2)NC(=O)CSc3[nH]c(=O)c(c(n3)[O-])Cc4ccccc4 C59294671 RHF 6-31G(d) (6D,7F) COc1ccc(cc1)c2csc(n2)NC(=O)CSc3[nH]c(=O)c(c(n3)[O-])Cc4ccccc4 C01[X(C23H19N4O4S2)] 150 C1 541 COc1ccc(cc1)c1csc(n1)NC(=O)CSc1nc([O-])c(c(=O)[nH]1)Cc1ccccc1 COc1ccc(cc1)c1csc(n1)NC(=O)CSc1nc([O-])c(c(=O)[nH]1)Cc1ccccc1 COc1ccc(cc1)c2csc(NC(=O)CSC3=NC(=C(Cc4ccccc4)C(=O)N3)[O-])n2 InChIKey=RUPJNMHRZSMCHY-UHFFFAOYSA-M InChI=1S/C23H20N4O4S2/c1-31-16-9-7-15(8-10-16)18-12-32-22(24-18)25-19(28)13-33-23-26-20(29)17(21(30)27-23)11-14-5-3-2-4-6-14/h2-10,12H,11,13H2,1H3,(H,24,25,28)(H2,26,27,29,30)/p-1 InChI=1/C23H20N4O4S2/c1-31-16-9-7-15(8-10-16)18-12-32-22(24-18)25-19(28)13-33-23-26-20(29)17(21(30)27-23)11-14-5-3-2-4-6-14/h2-10,12H,11,13H2,1H3,(H,24,25,28)(H2,26,27,29,30)/p-1/fC23H19N4O4S2/h25-26H/q-1 COc1ccc(cc1)c2csc(n2)NC(=O)CSc3[nH]c(=O)c(c(n3)[O-])Cc4ccccc4 C01[X(C23H19N4O4S2)] 150 C01 541 COc1ccc(cc1)c1csc(n1)NC(=O)CSc1nc([O-])c(c(=O)[nH]1)Cc1ccccc1 CO[C]1[CH][CH][C]([CH][CH]1)[C]1=CS[C](=[N]1)NC(=O)CSC1=N[C]([C]([C](=O)N1)C[C]1[CH][CH][CH][CH][CH]1)=O CO[C]1[CH][CH][C]([CH][CH]1)c2csc(NC(=O)CSC3=NC(=O)[C](C[C]4[CH][CH][CH][CH][CH]4)C(=O)N3)n2 InChIKey=MNKYCJWKDHTUCV-UHFFFAOYSA-N InChI=1S/C23H19N4O4S2/c1-31-16-9-7-15(8-10-16)18-12-32-22(24-18)25-19(28)13-33-23-26-20(29)17(21(30)27-23)11-14-5-3-2-4-6-14/h2-10,12H,11,13H2,1H3,(H,24,25,28)(H,26,27,29,30) InChI=1/C23H19N4O4S2/c1-31-16-9-7-15(8-10-16)18-12-32-22(24-18)25-19(28)13-33-23-26-20(29)17(21(30)27-23)11-14-5-3-2-4-6-14/h2-10,12H,11,13H2,1H3,(H,24,25,28)(H,26,27,29,30)/f/h25-26H 3197.3445243098 -2194.379336 1-A 37263.2463 125 416 541 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|1.154231|2.219330|1.344201|1.468886|1.612303|1.595113|1.439548|1.332977|1.753108|1.707769|13.799132|2.166891|2.717386|3.496369|2.872777|4.657013|3.707843|30.213343|7.058593|10.978529|0.162667|13.610595|14.253621|36.858105| |1.258073|2.439073|1.485888|1.642076|1.818429|1.785797|1.590827|1.466594|1.972315|1.895485|15.349936|2.488552|3.121047|4.127935|3.358748|5.229481|4.574897|33.947204|8.245198|9.494675|0.142011|7.720537|9.312389|13.391285|36.858105| |1.345224|2.616414|1.612262|1.788884|2.015405|2.001003|1.763380|1.603159|2.260841|2.182383|18.200310|2.997560|3.648498|5.207959|4.459981|6.705207|6.897445|50.917810|15.106351|11.178264|0.164800|6.725444|8.370826|7.803804|13.362681|53.358707| |1.285199|2.502966|1.518613|1.688899|1.858996|1.799078|1.598507|1.484274|1.960487|1.856335|14.727576|2.424076|3.109486|3.976409|3.095580|4.771759|4.055067|27.548364|5.622919|6.569910|0.107082|5.290608|7.199956|8.127251|15.631841|11.482000|73.516695| |1.081873|2.073424|1.244915|1.354838|1.468884|1.443901|1.313580|1.228625|1.563267|1.518184|12.028926|1.874517|2.392613|2.951119|2.357507|3.864411|2.897034|22.605786|4.527925|6.893955|0.116368|7.606865|11.546397|12.625078|7.530938|6.777835|11.778063|36.858105| |1.050816|2.013735|1.204209|1.310861|1.413969|1.382774|1.259810|1.183827|1.487736|1.443756|11.345725|1.760990|2.263470|2.742153|2.167130|3.570905|2.607713|20.025651|3.788197|5.657009|0.099707|5.654670|9.338873|7.482835|5.642481|5.597764|9.566170|12.532923|36.858105| |0.992131|1.892210|1.129244|1.221661|1.313994|1.291989|1.184475|1.114263|1.389400|1.359809|10.688088|1.631810|2.092511|2.511874|1.996036|3.347294|2.352063|18.501068|3.354507|5.212610|0.096344|5.107183|9.493119|5.608117|4.278838|4.678636|7.029385|7.518665|13.684863|36.858105| |0.962545|1.833917|1.090242|1.178032|1.260598|1.235394|1.135582|1.072946|1.320518|1.291819|10.069079|1.530928|1.976265|2.331210|1.832930|3.086992|2.118686|16.355892|2.834230|4.262486|0.080704|3.844907|7.081219|4.119446|3.455149|3.956506|5.884170|4.995576|7.878870|13.742792|36.858105| |0.983705|1.879972|1.114778|1.209316|1.289778|1.253753|1.149744|1.090440|1.332031|1.293627|9.997049|1.532931|1.996230|2.328467|1.804735|3.014236|2.077093|15.540047|2.658094|3.833745|0.071980|3.326086|5.840418|3.711974|3.330149|3.817765|5.939213|4.406867|6.796764|7.922102|13.747174|36.858105| |1.041139|1.999711|1.187160|1.296222|1.384596|1.336778|1.218704|1.155772|1.418591|1.365873|10.534041|1.639411|2.144126|2.509880|1.929470|3.176266|2.248572|16.423109|2.861501|4.003950|0.073404|3.467442|5.808114|4.134618|3.869436|4.274786|7.257342|4.995609|7.881897|6.897609|7.968528|13.741175|36.858105| |1.078806|2.075826|1.237933|1.354924|1.456176|1.409239|1.279659|1.207824|1.504936|1.446919|11.248534|1.765015|2.294781|2.739451|2.122421|3.461784|2.533454|18.597141|3.399549|4.759334|0.084576|4.308135|6.934091|5.644666|5.152039|5.231229|9.827155|7.514299|13.678668|7.973363|6.893153|7.918464|13.747410|36.858105| |17.637705|17.010823|5.880830|4.414631|3.413692|3.172852|3.620053|4.906017|2.547974|2.304061|13.651604|1.999344|3.117164|2.449305|1.599292|2.749094|1.479154|9.291867|1.232790|1.544759|0.030722|1.075175|1.792500|1.106172|1.202608|1.738454|2.190991|1.042348|1.015305|0.959300|0.933051|0.955639|1.011269|1.044869|0.500000| |17.553098|16.445312|7.039374|4.767311|3.798011|3.727578|4.582500|6.736100|2.923476|2.647903|15.290421|2.213724|3.476015|2.665269|1.730457|2.988417|1.580057|9.887453|1.298358|1.621874|0.032317|1.121881|1.867745|1.149906|1.251973|1.823871|2.269798|1.077151|1.041504|0.982887|0.950647|0.968626|1.024834|1.065496|0.299998|0.500000| |17.552001|16.444873|7.041416|4.763549|3.796121|3.729338|4.583956|6.742261|2.926908|2.685393|15.384106|2.198644|3.436645|2.633763|1.715238|2.978104|1.559912|9.795041|1.281626|1.603533|0.032026|1.107663|1.846810|1.131986|1.229814|1.794004|2.223101|1.059494|1.031293|0.977237|0.949657|0.969205|1.022209|1.056782|0.299982|0.299055|0.500000| |4.873108|13.474058|8.957716|17.734406|8.908626|5.613982|4.976700|5.664633|4.111061|3.255632|19.038220|3.097311|5.307222|3.754420|2.302757|3.793680|2.116586|12.579358|1.665893|2.029572|0.039780|1.399379|2.287151|1.461021|1.635797|2.401675|3.018146|1.356121|1.317860|1.225270|1.185134|1.223360|1.316106|1.371612|0.121237|0.120030|0.119867|0.500000| |3.334950|7.611691|5.649422|8.970030|17.757480|8.920213|5.679168|4.960894|7.083261|4.761541|27.537446|5.069840|10.247153|5.814374|3.273632|5.219475|2.889470|16.244202|2.092984|2.485010|0.048496|1.678216|2.704273|1.748711|1.996902|3.027076|3.652614|1.585749|1.527057|1.410133|1.350923|1.387305|1.499033|1.581042|0.082183|0.088317|0.088236|0.214908|0.500000| |3.925953|7.466554|5.668712|4.976017|5.663906|8.920280|17.721170|8.983139|6.996735|6.864087|30.309918|3.969128|6.397296|4.224469|2.650658|4.707526|2.238822|13.671666|1.699683|2.086154|0.041917|1.399394|2.309910|1.410583|1.548510|2.342864|2.744532|1.284867|1.229334|1.160497|1.110995|1.119361|1.181137|1.241074|0.089250|0.113602|0.113438|0.107942|0.124411|0.500000| |7.451029|12.462477|8.866573|5.634927|4.961349|5.632183|8.955314|17.758197|4.113326|3.762492|19.979593|2.796706|4.469109|3.213941|2.057691|3.594806|1.821277|11.292467|1.448933|1.797691|0.035973|1.227156|2.036750|1.247895|1.362850|2.018007|2.445771|1.154742|1.113346|1.052042|1.014324|1.028831|1.086275|1.132919|0.145759|0.224289|0.224065|0.124166|0.107720|0.218782|0.500000| |2.696386|5.161935|3.613922|3.626594|4.477184|6.521941|6.438656|4.453570|8.750420|17.814519|55.113513|5.513916|7.796000|5.397997|3.428819|6.401820|2.715397|16.567884|1.971980|2.403791|0.048757|1.579077|2.599443|1.568219|1.720527|2.663958|2.993629|1.405126|1.341247|1.271174|1.212255|1.212554|1.273446|1.342202|0.065136|0.075687|0.077910|0.084600|0.112327|0.222713|0.112118|0.500000| |1.988613|4.019025|2.637840|3.094797|3.912140|3.945060|3.112260|2.644322|5.025201|4.372710|37.408324|9.518486|10.659373|25.994036|9.252976|10.835323|7.601750|31.625069|3.761844|4.059113|0.077348|2.576918|3.969050|2.675937|3.242369|5.526630|5.697308|2.266600|2.105565|1.904096|1.766102|1.779341|1.941681|2.129534|0.050877|0.054902|0.053933|0.081308|0.128663|0.082011|0.064773|0.097599|0.500000| |1.593772|3.129246|1.978828|2.219290|2.601292|2.644641|2.264471|1.995302|3.146819|3.010350|26.516086|4.773246|5.418728|9.728396|8.917682|10.915078|17.617151|56.585984|6.708436|6.278895|0.114156|3.716452|5.425213|3.831529|4.893574|9.964353|7.900118|3.005753|2.640017|2.340384|2.089454|2.053049|2.247626|2.569119|0.041422|0.044392|0.043287|0.059467|0.080500|0.061510|0.050569|0.072155|0.210410|0.500000| |1.589362|3.135967|1.981687|2.243670|2.637748|2.645839|2.243966|1.982368|3.147203|3.010013|26.497775|4.775893|5.423728|9.737523|8.917224|10.907525|17.616029|56.585041|6.707943|6.291922|0.114641|3.722854|5.437067|3.830240|4.885432|9.909244|7.880867|3.004672|2.769625|2.477069|2.250619|2.237268|2.448498|2.748328|0.041381|0.043720|0.043485|0.060507|0.082919|0.060489|0.050050|0.072210|0.210631|0.305510|0.500000| |1.031630|1.967484|1.179000|1.274745|1.377769|1.362080|1.247574|1.168211|1.473152|1.440331|11.408077|1.753247|2.234996|2.731782|2.191153|3.647378|2.641739|21.087373|4.062628|6.505028|0.114712|7.292026|12.954965|8.966971|5.660533|5.727337|8.812419|17.563576|8.952047|7.193716|4.750464|3.987425|4.225150|5.675670|0.027624|0.028596|0.028096|0.035352|0.041032|0.034045|0.030624|0.037222|0.057668|0.075953|0.074590|0.500000| 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