Version2.2 2021-02-19T15:09:07Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 04-Feb-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1ccc(cc1)S(=O)(=O)NCC2CCC(CC2)C(=O)NC3[NH+]=c4ccccc4=[NH+]3 C63279946 RHF 6-31G(d) (6D,7F) COc1ccc(cc1)S(=O)(=O)NCC2CCC(CC2)C(=O)NC3[NH+]=c4ccccc4=[NH+]3 C01[X(C22H28N4O4S1)] 171 C1 525 COc1ccc(cc1)S(=O)(=O)NCC1CCC(CC1)C(=O)NC1[NH+]=c2c(=[NH+]1)cccc2 COc1ccc(cc1)S(=O)(=O)NCC1CCC(CC1)C(=O)NC1[NH+]=c2c(=[NH+]1)cccc2 COc1ccc(cc1)[S](=O)(=O)NCC2CCC(CC2)C(=O)NC3[NH+]=C4C=CC=CC4=[NH+]3 InChIKey=JRBWROOUALGTBD-UHFFFAOYSA-P InChI=1S/C22H26N4O4S/c1-30-17-10-12-18(13-11-17)31(28,29)23-14-15-6-8-16(9-7-15)21(27)26-22-24-19-4-2-3-5-20(19)25-22/h2-5,10-13,15-16,22-23H,6-9,14H2,1H3,(H,26,27)/p+2 InChI=1/C22H26N4O4S/c1-30-17-10-12-18(13-11-17)31(28,29)23-14-15-6-8-16(9-7-15)21(27)26-22-24-19-4-2-3-5-20(19)25-22/h2-5,10-13,15-16,22-23H,6-9,14H2,1H3,(H,26,27)/p+2/fC22H28N4O4S/h24-26H/q+2 COc1ccc(cc1)S(=O)(=O)NCC2CCC(CC2)C(=O)NC3[NH+]=c4ccccc4=[NH+]3 C01[X(C22H28N4O4S1)] 171 C01 525 COc1ccc(cc1)S(=O)(=O)NCC1CCC(CC1)C(=O)NC1[NH+]=c2c(=[NH+]1)cccc2 CO[C]1[CH][CH][C]([CH][CH]1)[S@@]([O])(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@@H]1[NH][C]2[CH]=CC=[CH][C]2[NH]1 CO[C]1[CH][CH][C]([CH][CH]1)[S]([O])(=O)NC[C@@H]2CC[C@H](CC2)C(=O)NC3N[C]4C=CC=C[C]4N3 InChIKey=UXYXKSLEAAEYLQ-WKILWMFISA-N InChI=1S/C22H28N4O4S/c1-30-17-10-12-18(13-11-17)31(28,29)23-14-15-6-8-16(9-7-15)21(27)26-22-24-19-4-2-3-5-20(19)25-22/h2-5,10-13,15-16,22,24-25H,6-9,14H2,1H3,(H,26,27)(H,23,28,29)/t15-,16- InChI=1/C22H28N4O4S/c1-30-17-10-12-18(13-11-17)31(28,29)23-14-15-6-8-16(9-7-15)21(27)26-22-24-19-4-2-3-5-20(19)25-22/h2-5,10-13,15-16,22,24-25H,6-9,14H2,1H3,(H,26,27)(H,23,28,29)/t15-,16-/f/h23,26H 3081.4123428612 -1763.4993958 1-A 29338.9186 117 408 525 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184.79 223.85 236.29 258.92 274.70 319.01 349.30 352.11 357.18 370.09 387.75 406.34 434.91 457.11 469.44 488.99 535.66 577.26 624.39 627.60 634.08 646.04 666.72 667.02 703.65 712.31 738.18 743.16 756.24 790.94 804.56 840.81 847.94 864.37 896.37 921.31 946.93 994.59 1062.22 1110.51 1122.58 1141.38 1170.40 1196.04 1207.92 1215.15 1243.46 1251.85 1253.99 1286.16 1307.82 1334.72 1340.04 1362.23 1367.35 1380.72 1387.55 1419.90 1433.66 1443.40 1469.21 1482.13 1525.80 1545.55 1568.67 1584.88 1596.69 1604.28 1626.10 1647.77 1668.95 1671.21 1677.55 1684.78 1699.48 1723.81 1731.59 1756.11 1757.88 1801.14 1813.94 1816.15 1842.11 1860.04 1860.89 1863.91 1867.92 1878.92 1881.41 1928.13 1951.68 1957.83 2004.62 2019.29 2036.30 2069.14 2073.11 2087.52 2089.78 2094.16 2103.83 2110.69 2126.46 2139.23 2161.09 2176.97 2190.99 2201.34 2236.32 2241.34 2252.89 2254.57 2265.67 2301.82 2315.68 2337.04 2344.21 2344.68 2353.12 2356.44 2364.66 2376.05 2377.78 2381.75 2426.32 2508.43 2539.93 2568.82 2586.53 2606.21 2670.77 2831.19 4565.61 4570.16 4596.85 4614.37 4632.59 4634.18 4644.91 4652.64 4658.17 4682.70 4709.34 4733.92 4746.72 4749.87 4765.43 4821.67 4886.12 4896.67 4897.91 4905.07 4908.87 4919.28 4921.33 4924.02 5324.00 5388.17 5504.06 5514.03 0.528172 0.555057 0.556001 0.465756 -1762.971224 -1762.944339 -1762.943394 -1763.033640 3.026866D-04 MUNgauss RevisionA2.1 retrievium 19-Feb-2021 DUDE COc1ccc(cc1)S(=O)(=O)NCC2CCC(CC2)C(=O)NC3[NH+]=c4ccccc4=[NH+]3 C63279946 RHF 6-31G(d) (6D,10F) C1 444.183127 |X|Y|Z| 41.990401 32.289917 162.883677 60.445620 26 6 7 16 21 4 1 |36.858105| |13.543894|73.516695| |8.005308|25.421155|36.858105| |5.253492|14.653725|13.609012|36.858105| |3.986627|9.468070|7.928892|13.896493|36.858105| |3.793837|8.258400|6.873122|7.953489|13.638805|36.858105| |4.509994|9.280979|7.939539|6.873663|7.913992|13.783491|36.858105| |6.709331|14.052035|13.710393|7.891910|6.846595|7.930488|13.738249|36.858105| |2.820763|5.780477|4.205063|4.751659|6.971932|10.832170|6.972905|4.732889|388.023441| |2.669634|5.229610|3.690529|3.831071|4.939349|7.358334|6.512307|4.425216|94.459030|73.516695| |2.546732|5.267772|3.693675|4.405716|6.400337|7.358162|5.008305|3.851824|94.847912|13.550722|73.516695| |2.553998|5.170925|3.612016|4.048617|5.459625|6.907788|5.239226|3.942723|82.507411|13.827689|13.909919|53.358707| |2.502500|4.909580|3.349969|3.521694|4.328331|5.442514|4.866949|3.782711|49.750396|11.489690|8.887680|17.825323|36.858105| |2.091988|4.019420|2.643692|2.758821|3.270734|3.888089|3.585617|2.933234|35.959227|9.165388|7.301524|10.495279|12.419658|36.858105| |1.991089|3.738610|2.402395|2.432855|2.758441|3.210491|3.140017|2.677711|26.803811|7.059853|5.572657|6.787219|7.539957|12.416438|36.858105| |1.719011|3.201810|2.020371|2.050731|2.295941|2.604895|2.543038|2.217624|21.722449|5.769244|4.760287|5.169148|4.883940|7.480825|12.428931|36.858105| |1.650650|3.066709|1.938995|1.967578|2.216754|2.541358|2.481024|2.142095|21.824289|6.056703|4.843800|4.923699|4.346148|6.412308|7.555299|12.407094|36.858105| |1.704012|3.211572|2.056360|2.126314|2.455835|2.836646|2.678603|2.261988|25.973251|7.224547|5.858207|5.915061|4.886895|7.514511|6.455820|7.511412|12.306087|36.858105| |1.967399|3.752132|2.461572|2.558714|3.043563|3.669534|3.402288|2.754975|36.210784|10.382589|7.584897|8.757913|7.515133|12.431943|7.558997|6.434823|7.529765|12.454577|36.858105| |1.460521|2.700028|1.683017|1.709622|1.900743|2.129320|2.078981|1.833403|17.871171|4.868098|4.108160|3.908304|3.268601|4.373826|4.928459|7.568229|12.669782|7.675897|4.958331|36.858105| |1.376956|2.548101|1.576604|1.608570|1.776698|1.957426|1.900970|1.696915|16.184149|4.292639|3.775925|3.566060|2.947305|3.850907|4.340802|6.579875|7.835886|5.761102|4.079640|15.916750|73.516695| |1.390969|2.555890|1.586410|1.602963|1.772791|1.986200|1.955484|1.732112|16.570240|4.597591|3.847758|3.475977|2.823142|3.556515|3.828815|5.042800|7.696048|6.041330|4.215211|13.493182|15.309952|53.358707| |1.262442|2.314110|1.422709|1.439399|1.577498|1.739949|1.711150|1.537100|14.268861|3.885123|3.372253|2.966639|2.364998|2.880212|3.075051|3.920691|5.100859|4.354404|3.271844|8.046886|13.419154|18.515977|36.858105| |1.203365|2.195345|1.343910|1.354242|1.476267|1.625091|1.607795|1.452188|13.212362|3.623715|3.144615|2.676934|2.100071|2.472762|2.589442|3.110137|3.917762|3.555376|2.830217|5.190639|8.509928|10.858593|13.038728|53.358707| |1.209705|2.195047|1.341301|1.342476|1.457009|1.609362|1.607653|1.456201|12.971307|3.589322|3.065585|2.602702|2.051428|2.383323|2.519396|2.972300|3.704951|3.313556|2.718287|4.641749|7.423273|9.383637|8.806974|25.734558|0.500000| |1.139048|2.083667|1.272147|1.288968|1.404477|1.532675|1.505242|1.364211|12.458125|3.379437|3.011906|2.509121|1.933220|2.249822|2.302445|2.708843|3.310245|3.169677|2.565290|4.211083|7.239134|7.752916|8.279160|20.183732|0.259836|36.858105| |1.072854|1.957439|1.189344|1.203535|1.304528|1.415690|1.393360|1.271102|11.399002|3.084964|2.778457|2.260774|1.721539|1.958756|1.984767|2.266147|2.691633|2.634221|2.217616|3.222116|5.552109|5.547378|5.143588|10.469408|0.187132|13.389505|36.858105| |1.024553|1.875098|1.136863|1.156521|1.253057|1.348924|1.318698|1.206461|10.850680|2.902145|2.676411|2.150787|1.619411|1.830876|1.832697|2.073219|2.414136|2.416638|2.056218|2.843780|5.014723|4.638775|4.160380|7.217964|0.128749|8.134000|14.161604|36.858105| |1.026700|1.889060|1.146787|1.174592|1.277106|1.368028|1.325417|1.210707|11.066509|2.925290|2.749953|2.217448|1.661624|1.892821|1.879906|2.141286|2.471905|2.510585|2.113766|2.939717|5.333526|4.620344|4.147623|6.418758|0.109960|6.832962|7.620355|12.812184|36.858105| |1.077928|1.989840|1.212570|1.245535|1.360842|1.461228|1.409598|1.281286|11.920274|3.142105|2.951676|2.425449|1.828756|2.122005|2.112230|2.458617|2.863006|2.901060|2.371599|3.529663|6.570430|5.493241|5.107904|7.221576|0.117016|7.449453|6.414269|7.660990|14.233124|36.858105| |1.142383|2.103755|1.286696|1.314865|1.439520|1.561840|1.515992|1.370935|12.797786|3.418221|3.120339|2.619712|2.008662|2.371695|2.402168|2.872749|3.472574|3.399198|2.683912|4.561252|8.357384|7.696717|8.241620|11.549638|0.163918|12.649561|7.477395|6.860373|8.108193|13.270759|36.858105| |1.208379|2.229022|1.368659|1.398735|1.537056|1.676314|1.625958|1.463097|13.818643|3.691823|3.331736|2.883355|2.247976|2.726694|2.809348|3.509487|4.344419|4.081828|3.076878|6.342149|12.172202|10.607395|12.833065|11.571046|0.164607|8.539136|5.344295|4.744852|5.310301|7.679453|14.979111|53.358707| |1.222973|2.265643|1.392558|1.430706|1.576230|1.711626|1.648144|1.482106|14.151886|3.730554|3.421471|3.003469|2.344273|2.881962|2.962887|3.769980|4.519739|4.279948|3.190023|6.635488|14.453725|9.241454|8.826832|8.093932|0.127771|5.903590|4.216858|3.951944|4.594953|6.626433|9.281049|25.639926|0.500000| |17.576482|16.425311|7.008561|4.737576|3.777236|3.730931|4.561880|6.702227|19.994407|4.786067|4.417537|3.550132|2.626559|2.187278|2.113567|1.810382|1.722482|1.758544|2.032235|1.517361|2.541737|1.958655|1.302624|1.684196|0.034609|1.165731|1.094207|1.041534|1.042857|1.097430|1.168006|1.688482|0.034891|0.500000| |17.670230|16.990581|5.897050|4.430558|3.423751|3.191775|3.619467|4.901205|17.549193|4.145084|4.048089|3.088282|2.221585|1.889702|1.808663|1.580227|1.516393|1.560898|1.779471|1.354382|2.283245|1.758615|1.180592|1.534837|0.031471|1.070907|1.011809|0.969020|0.971730|1.018119|1.074919|1.543327|0.031891|0.299960|0.500000| |17.581322|16.429949|7.043944|4.774026|3.802965|3.747448|4.575280|6.708767|20.054419|4.857371|4.529770|3.389846|2.430926|2.049943|1.947136|1.690849|1.643420|1.700895|1.961994|1.455860|2.428438|1.901826|1.267137|1.653129|0.034013|1.149674|1.086055|1.035722|1.033966|1.082150|1.147571|1.646966|0.033877|0.298359|0.299918|0.500000| |4.879135|13.553969|8.937863|17.750635|8.922228|5.638825|4.955443|5.644355|27.831345|5.704772|6.820895|4.736859|3.049268|2.466273|2.195965|1.881565|1.802231|1.941432|2.290082|1.585710|2.674503|2.026235|1.348245|1.729485|0.034927|1.215381|1.138719|1.099221|1.119160|1.184579|1.243203|1.793998|0.037514|0.119500|0.122074|0.120611|0.500000| |3.332294|7.641611|5.642050|8.977882|17.741634|8.871649|5.637195|4.940674|47.241345|8.081973|12.873370|7.454937|4.122170|3.217172|2.668488|2.255138|2.182788|2.453470|3.008941|1.887063|3.156416|2.390515|1.570386|1.996790|0.039989|1.404592|1.305217|1.260929|1.293144|1.380099|1.450583|2.104623|0.044244|0.087783|0.082413|0.088506|0.214724|0.500000| |3.903786|7.471232|5.651451|4.955558|5.636652|8.938155|17.753632|8.933514|47.215148|13.407450|8.242639|6.940996|5.059657|3.812491|3.385564|2.727111|2.700049|2.894842|3.719755|2.234116|3.582566|2.877081|1.829822|2.344162|0.048100|1.599773|1.476673|1.387340|1.386212|1.474253|1.598720|2.339275|0.048111|0.112467|0.088903|0.112853|0.107623|0.124042|0.500000| |7.422535|12.509659|8.861444|5.613431|4.942968|5.659316|8.958759|17.774512|27.882944|6.922865|5.766780|4.603033|3.379614|2.709485|2.549427|2.132962|2.065067|2.142770|2.565449|1.777815|2.922605|2.301122|1.503878|1.943301|0.040001|1.337036|1.248864|1.181427|1.179289|1.244031|1.334390|1.935209|0.039833|0.223109|0.145363|0.222199|0.123961|0.107399|0.216804|0.500000| |2.495459|5.131565|3.536985|4.133685|5.590507|6.187528|4.596735|3.668097|60.763424|10.175591|13.215488|25.962647|9.024441|6.310424|4.379739|3.465174|3.238497|3.830765|5.172748|2.653131|4.402631|3.203823|2.044775|2.510968|0.049594|1.744717|1.578053|1.513682|1.571825|1.719828|1.837692|2.743506|0.058776|0.070314|0.062270|0.066750|0.101436|0.167816|0.118910|0.086992|0.500000| |2.573962|5.068786|3.415589|3.589333|4.261646|5.011942|4.566174|3.755281|39.518354|8.745944|7.599918|12.438392|17.561898|8.825026|6.972015|4.564046|3.829160|4.064577|5.486572|2.986777|4.922306|3.492934|2.192535|2.648362|0.052828|1.796724|1.605748|1.516477|1.559695|1.714601|1.872158|2.848817|0.060969|0.075950|0.063755|0.068131|0.087333|0.112509|0.126339|0.093390|0.227174|0.500000| |2.694610|5.200044|3.588082|3.607700|4.342992|5.842545|5.755918|4.290070|49.690711|13.287659|8.362693|12.487844|17.612651|8.845835|6.879321|4.549112|4.202982|4.541478|6.835873|3.158221|4.978904|3.806355|2.330084|2.853120|0.057598|1.915023|1.713412|1.599906|1.622514|1.771007|1.956008|2.961202|0.062113|0.079387|0.065504|0.073507|0.085014|0.109572|0.180081|0.108041|0.181850|0.303400|0.500000| |1.966843|3.808417|2.478323|2.640294|3.125734|3.548424|3.183767|2.669119|32.395593|7.717967|7.073530|9.642358|8.932099|17.479787|8.898004|6.827478|5.690463|6.865868|8.910127|4.220618|6.940442|4.602788|2.814909|3.262744|0.063315|2.214411|1.927409|1.823284|1.913500|2.163352|2.386648|3.743754|0.082536|0.056739|0.049839|0.053207|0.066740|0.087979|0.091022|0.068119|0.182930|0.214293|0.174560|0.500000| |2.019925|3.796826|2.418926|2.449868|2.736349|3.106165|3.041502|2.656977|24.739662|6.235718|5.208795|6.315140|6.884259|8.795177|17.555733|8.893014|5.516324|4.848042|5.497447|4.097250|6.813580|4.425851|2.723715|3.152286|0.062654|2.083010|1.814053|1.689029|1.738644|1.945318|2.181792|3.440453|0.074559|0.060002|0.051178|0.054219|0.061871|0.073530|0.088935|0.070282|0.118753|0.209371|0.169592|0.214871|0.500000| |2.089253|3.871052|2.490908|2.464040|2.763572|3.287189|3.348687|2.846987|26.718784|7.386924|5.417833|6.318416|6.956867|8.828884|17.498640|8.843057|6.806373|5.649568|6.784532|4.544028|6.922177|5.087605|2.984112|3.496991|0.070792|2.260882|1.963502|1.796849|1.816069|2.015656|2.302443|3.618454|0.076116|0.062122|0.052356|0.057131|0.061196|0.072725|0.103620|0.076538|0.110449|0.174920|0.208650|0.173992|0.303782|0.500000| |1.639179|3.073873|1.930563|1.985555|2.224521|2.472196|2.368430|2.082647|20.629137|5.298394|4.646202|4.986297|4.498014|6.737804|8.820245|17.560950|8.860868|6.811160|5.663728|6.991986|12.535787|6.300054|3.802228|4.064120|0.077705|2.663476|2.228020|2.069964|2.179358|2.535072|2.917678|4.890131|0.111598|0.047705|0.042109|0.044584|0.051100|0.061595|0.069193|0.055249|0.096119|0.120208|0.111308|0.200906|0.215297|0.173476|0.500000| |1.657656|3.053669|1.904656|1.910376|2.101325|2.363020|2.351128|2.089464|19.037350|5.063794|4.191269|4.380817|4.067723|5.469092|8.812320|17.561404|8.808706|5.474626|4.831618|6.881361|11.288015|6.561435|3.884602|4.206121|0.083234|2.656280|2.226814|2.023275|2.070739|2.361503|2.772300|4.595487|0.099461|0.048770|0.042500|0.045269|0.048911|0.056963|0.070101|0.056549|0.082553|0.109626|0.109308|0.140029|0.213847|0.214905|0.303609|0.500000| |1.698142|3.125779|1.976763|1.977029|2.213024|2.572103|2.571389|2.216827|21.776423|6.274534|4.747003|4.725824|4.201476|5.696132|6.855884|8.828815|17.515774|8.841859|6.869698|9.054810|10.627817|10.068453|4.846984|5.363425|0.107976|3.252185|2.681556|2.366204|2.362555|2.672889|3.247953|5.337808|0.108273|0.049396|0.043168|0.047266|0.050001|0.059724|0.079361|0.060023|0.084906|0.102067|0.119714|0.132556|0.140578|0.202341|0.173765|0.213201|0.500000| |1.626634|3.084745|1.964316|2.057902|2.376347|2.677236|2.482404|2.121905|24.335573|6.408995|5.699495|5.681422|4.508884|6.782967|5.695254|6.821874|8.816756|17.515913|8.825105|7.066089|10.732271|7.326605|4.201147|4.604539|0.085620|3.110841|2.585667|2.422720|2.586107|3.046276|3.492611|5.761446|0.129756|0.046459|0.041641|0.044852|0.052744|0.067066|0.072859|0.055509|0.106803|0.108049|0.111307|0.203017|0.127646|0.131401|0.202404|0.139894|0.173766|0.500000| |1.635356|3.069165|1.957462|2.018252|2.321386|2.676312|2.541497|2.154319|24.452288|6.993456|5.648053|5.198801|4.071656|5.490018|4.834336|5.459506|8.698671|17.486524|8.864130|6.987309|9.244904|8.983579|4.684341|5.392986|0.102074|3.547522|2.938482|2.672563|2.749668|3.159267|3.742143|5.973788|0.122569|0.046599|0.041690|0.045708|0.051313|0.064475|0.076691|0.056966|0.094003|0.095005|0.109082|0.140769|0.106636|0.126287|0.139480|0.122448|0.212550|0.302142|0.500000| 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