Version2.1 2021-01-25T01:29:49Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 21-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CS(=O)(=O)c1ccc2c(c1)sc(n2)N(CCc3cccs3)C(=O)c4nc5ccccc5s4 C10097992 RHF 6-31G(d) (6D,7F) CS(=O)(=O)c1ccc2c(c1)sc(n2)N(CCc3cccs3)C(=O)c4nc5ccccc5s4 C01[X(C22H17N3O3S4)] 141 C1 530 O=C(N(c1nc2c(s1)cc(cc2)S(=O)(=O)C)CCc1cccs1)c1nc2c(s1)cccc2 O=C(N(c1nc2c(s1)cc(cc2)S(=O)(=O)C)CCc1cccs1)c1nc2c(s1)cccc2 C[S](=O)(=O)c1ccc2nc(sc2c1)N(CCc3sccc3)C(=O)c4sc5ccccc5n4 InChIKey=GXCRVXNEGVANOB-UHFFFAOYSA-N InChI=1S/C22H17N3O3S4/c1-32(27,28)15-8-9-17-19(13-15)31-22(24-17)25(11-10-14-5-4-12-29-14)21(26)20-23-16-6-2-3-7-18(16)30-20/h2-9,12-13H,10-11H2,1H3 InChI=1/C22H17N3O3S4/c1-32(27,28)15-8-9-17-19(13-15)31-22(24-17)25(11-10-14-5-4-12-29-14)21(26)20-23-16-6-2-3-7-18(16)30-20/h2-9,12-13H,10-11H2,1H3 CS(=O)(=O)c1ccc2c(c1)sc(n2)N(CCc3cccs3)C(=O)c4nc5ccccc5s4 C01[X(C22H17N3O3S4)] 141 C01 530 O=C(N(c1nc2c(s1)cc(cc2)S(=O)(=O)C)CCc1cccs1)c1nc2c(s1)cccc2 O=C(N(C1=N[C]2[C]([CH][C]([CH][CH]2)S(=O)(=O)C)S1)CCC1=[CH][CH]=CS1)C1=N[C]2[C]([CH][CH][CH][CH]2)S1 C[S](=O)(=O)[C]1[CH][CH][C]2N=C(S[C]2[CH]1)N(CCc3sccc3)C(=O)C4=N[C]5[CH][CH][CH][CH][C]5S4 InChIKey=GXCRVXNEGVANOB-UHFFFAOYSA-N InChI=1S/C22H17N3O3S4/c1-32(27,28)15-8-9-17-19(13-15)31-22(24-17)25(11-10-14-5-4-12-29-14)21(26)20-23-16-6-2-3-7-18(16)30-20/h2-9,12-13H,10-11H2,1H3 InChI=1/C22H17N3O3S4/c1-32(27,28)15-8-9-17-19(13-15)31-22(24-17)25(11-10-14-5-4-12-29-14)21(26)20-23-16-6-2-3-7-18(16)30-20/h2-9,12-13H,10-11H2,1H3 3699.7232837384 -2820.926296 1-A 24898.6178 129 401 530 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.18317 -91.99759 -91.99563 -91.96892 -20.58163 -20.54490 -20.54443 -15.65055 -15.61089 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0.04823 0.03912 22.30 30.04 32.47 37.23 40.07 59.02 70.30 94.41 132.39 145.79 152.03 165.57 191.90 230.39 255.06 285.42 311.34 322.82 335.06 365.92 393.20 434.02 447.38 475.11 486.56 514.42 535.37 571.35 598.47 619.41 632.45 675.64 700.65 708.43 719.16 772.55 787.97 792.81 804.84 825.81 837.76 879.38 899.17 923.39 944.27 950.99 968.93 1017.94 1026.57 1062.47 1096.49 1113.50 1148.94 1156.07 1160.84 1178.01 1180.52 1197.50 1205.47 1218.13 1236.87 1241.04 1269.20 1332.46 1354.68 1363.93 1393.02 1406.72 1421.16 1498.50 1509.16 1556.70 1561.62 1571.92 1573.62 1590.25 1600.15 1603.53 1617.31 1624.84 1656.49 1682.26 1691.46 1737.59 1742.07 1764.12 1774.49 1783.81 1817.62 1821.98 1835.20 1911.42 1925.71 1949.64 1982.04 1991.36 2018.07 2042.77 2047.87 2054.82 2079.38 2085.33 2102.36 2185.53 2188.79 2225.62 2245.73 2258.40 2297.46 2297.76 2318.58 2337.33 2348.25 2353.18 2371.09 2373.90 2453.55 2515.37 2526.55 2544.73 2553.34 2588.86 2600.26 2787.55 4664.60 4687.08 4754.76 4790.46 4804.35 4820.17 4847.84 4867.99 4872.68 4883.24 4884.16 4885.51 4896.45 4899.70 4903.93 4909.99 4952.85 0.383918 0.410008 0.410952 0.322411 -2820.542378 -2820.516288 -2820.515344 -2820.603885 2.969680D-04 MUNgauss RevisionA2.0 retrievium 25-Jan-2021 DUDE CS(=O)(=O)c1ccc2c(c1)sc(n2)N(CCc3cccs3)C(=O)c4nc5ccccc5s4 C10097992 RHF 6-31G(d) (6D,10F) C1 499.015279 |X|Y|Z| 139.919462 70.329662 19.361009 57.541549 27 6 7 16 21 3 3 |36.858105| |10.726693|388.023441| |7.342607|94.273422|73.516695| |7.340617|94.251102|13.575269|73.516695| |6.793186|76.558705|13.001532|13.014197|36.858105| |5.363994|49.431542|11.404362|8.779187|13.612720|36.858105| |4.020019|33.661194|7.828985|6.792174|7.923998|13.856204|36.858105| |3.633945|29.984232|6.578529|6.565693|6.930754|7.992849|13.662883|36.858105| |3.997116|33.880155|6.862003|7.879644|8.055451|6.905574|7.885357|13.697927|36.858105| |5.290531|49.789421|8.866073|11.583667|13.789341|7.838662|6.759943|7.866249|13.751163|36.858105| |3.059516|24.404206|5.138253|6.090832|4.702041|4.245691|4.869835|7.407007|10.906428|6.730509|388.023441| |2.702815|21.201706|4.708041|5.040953|4.077410|4.170718|5.407229|8.679721|7.824280|4.990799|76.880713|36.858105| |2.905731|22.997659|5.205511|5.237441|4.622242|5.178881|7.759440|13.831749|8.161731|5.249329|52.332923|14.933124|53.358707| |2.265344|17.404448|3.950330|4.191768|3.140969|3.231676|4.008863|5.424125|4.992791|3.670609|48.480662|13.661350|11.216028|53.358707| |2.082897|15.827138|3.687099|3.744272|2.804078|3.010413|3.790584|4.690722|3.991621|3.097436|32.898134|7.818167|9.653220|17.502428|36.858105| |1.961295|15.221572|3.625753|3.602170|2.663929|2.904065|3.631335|4.256262|3.583178|2.869887|27.863851|5.921822|8.119853|10.336878|12.444358|36.858105| |1.793525|13.712841|3.324962|3.217822|2.339525|2.591290|3.175986|3.471513|2.922791|2.441351|21.704889|4.210972|6.100497|6.761652|7.588908|12.659077|36.858105| |1.806961|13.797504|3.402762|3.191830|2.339356|2.658732|3.259739|3.372032|2.780247|2.371934|19.622604|3.669376|5.642345|5.411968|5.452442|7.441414|14.141744|36.858105| |1.617902|12.179391|3.023629|2.828725|2.011584|2.260551|2.674799|2.718783|2.313195|2.024621|16.383564|2.917058|4.354845|4.309721|4.128079|5.027086|8.178038|13.255983|36.858105| |1.503989|11.253608|2.769944|2.644218|1.843606|2.029326|2.369039|2.462699|2.148779|1.881804|15.666888|2.761304|3.961186|4.230000|4.063593|4.803510|7.651032|8.237180|14.184168|36.858105| |1.561722|11.751560|2.848752|2.789675|1.948973|2.111808|2.488610|2.695885|2.376424|2.037635|18.041591|3.273666|4.504126|5.366669|5.477563|6.710364|10.947689|7.481524|7.472517|11.028217|388.023441| |2.085724|15.896253|3.588784|3.929524|2.765128|2.746390|3.222652|4.159231|4.200491|3.271008|44.076594|7.968389|7.301020|18.913936|7.547198|5.507420|3.988532|3.231538|2.708232|2.742799|24.868527|36.858105| |2.174678|16.577072|3.677753|4.183638|2.858747|2.740380|3.117029|4.034674|4.413799|3.493273|51.589168|7.028837|6.509301|11.518810|5.270011|4.204052|3.223557|2.730571|2.332319|2.343311|20.396433|15.907817|73.516695| |1.792275|13.525657|3.107100|3.351405|2.276373|2.282500|2.628318|3.191407|3.162321|2.601748|29.660958|5.037137|5.382609|10.338414|6.348890|5.102449|3.961588|3.129386|2.712918|2.863838|27.110454|12.657440|14.709222|36.858105| |1.669885|12.629152|2.946810|3.104796|2.110530|2.155268|2.492368|2.942209|2.822952|2.354184|24.794486|4.344925|4.979942|8.586923|6.496116|5.810736|4.658307|3.509643|3.066769|3.345063|34.002381|7.663077|9.766316|15.029976|53.358707| |1.497484|11.234993|2.635359|2.779260|1.836406|1.864513|2.110636|2.427190|2.360319|2.027199|20.223211|3.322628|3.937354|5.933860|4.488654|4.224030|3.744991|2.964963|2.719922|3.041449|29.744538|5.211640|7.612250|8.702999|18.737022|36.858105| |1.375630|10.310300|2.446260|2.541415|1.667064|1.707212|1.921749|2.157871|2.074510|1.809339|17.116230|2.798348|3.449009|4.765793|3.791745|3.816698|3.651003|2.934229|2.792217|3.232589|31.592866|3.871637|5.849854|5.413199|10.524616|13.648775|36.858105| |1.263077|9.409532|2.236460|2.330879|1.499828|1.526373|1.693567|1.879913|1.827827|1.620834|14.936404|2.361673|2.934907|3.873456|3.001659|2.993068|2.912774|2.447249|2.381349|2.734380|24.787738|3.157183|4.995534|4.180422|7.041327|8.006862|13.868364|36.858105| |1.245747|9.234125|2.181644|2.303575|1.462826|1.472671|1.619448|1.804195|1.782839|1.590984|14.734128|2.266186|2.783558|3.673747|2.740331|2.648848|2.520981|2.153102|2.078499|2.329548|20.474833|3.087431|5.045750|4.078315|6.270560|6.911821|7.893404|13.588012|36.858105| |1.331442|9.860750|2.308382|2.471191|1.569582|1.566559|1.723425|1.947127|1.948568|1.728443|16.513766|2.508386|3.011562|4.113626|2.957518|2.763586|2.543588|2.160098|2.044332|2.250609|19.887683|3.624934|6.010217|4.993505|7.128496|7.857709|6.757789|7.869590|13.844769|36.858105| |1.468271|10.936377|2.546368|2.732303|1.769103|1.768664|1.971700|2.269667|2.264601|1.968765|19.713249|3.069508|3.591584|5.278070|3.730943|3.392728|3.006249|2.482097|2.293741|2.512683|23.033929|4.906669|7.778786|7.856423|11.096319|13.683645|7.869918|6.910603|8.027746|13.677325|36.858105| |1.648136|12.271084|2.809671|3.087596|2.006323|1.973078|2.199314|2.602376|2.670667|2.289512|24.665234|3.704772|4.118377|6.427579|4.072924|3.475298|2.930770|2.444161|2.202336|2.335828|20.933187|6.888995|11.757657|10.880525|10.051249|7.425087|4.875175|4.255389|4.701053|6.718639|10.954675|388.023441| |17.628358|57.215313|12.088743|9.663895|6.374186|5.766506|4.299908|3.713398|3.863966|4.804562|20.928287|2.704722|4.051515|3.095241|2.127256|2.001348|1.849682|1.883434|1.689460|1.560131|11.415796|2.066265|3.774776|1.782174|2.275433|1.496867|1.380264|1.264908|1.242139|1.322508|1.459017|11.567054|0.500000| |17.629340|57.234412|9.666239|12.108053|6.367938|4.873373|3.882041|3.702864|4.241841|5.630762|23.567231|2.839925|4.064785|3.230140|2.149856|1.990792|1.806139|1.799142|1.609521|1.507525|11.237178|2.205732|4.141675|1.881556|2.360348|1.554022|1.417350|1.302057|1.291074|1.388893|1.534716|12.392265|0.297169|0.500000| |17.601377|58.171054|11.928006|11.903639|5.098460|4.241297|3.316733|3.030300|3.302969|4.205158|18.825163|2.354083|3.404995|2.741344|1.864474|1.770499|1.632386|1.647098|1.489160|1.389556|10.215503|1.876875|3.481314|1.635223|2.083107|1.384949|1.279170|1.181720|1.167964|1.244542|1.362448|10.804337|0.298571|0.298482|0.500000| |5.343603|47.421828|13.083185|8.132744|8.898336|17.750489|8.941042|5.661926|4.972239|5.619495|24.369010|3.426897|5.668390|3.786520|2.663871|2.613976|2.400585|2.512299|2.173669|1.940009|14.080854|2.398262|4.230692|2.042863|2.658011|1.710358|1.584245|1.425533|1.373128|1.449886|1.621682|12.687352|0.169014|0.126760|0.121225|0.500000| |3.454836|27.756154|6.831274|5.697749|5.624005|8.901276|17.745068|8.896552|5.626588|4.895351|28.780189|4.816029|9.534155|5.193029|3.850978|3.795499|3.451851|3.694141|3.000535|2.587628|18.869302|3.038557|5.092072|2.544793|3.358148|2.094899|1.931617|1.698118|1.608818|1.695568|1.933538|15.040759|0.104865|0.091822|0.081549|0.213483|0.500000| |5.186579|47.519983|8.207847|13.392323|8.916170|5.601844|4.895838|5.598218|8.834919|17.748835|43.904593|4.292386|5.774984|4.517203|2.779288|2.576673|2.204313|2.125384|1.839623|1.730070|13.363463|3.093545|6.060214|2.491441|3.043070|1.950403|1.738016|1.570666|1.556133|1.698530|1.921742|16.016740|0.123404|0.160808|0.118682|0.123935|0.106592|0.500000| |1.902829|14.242255|3.323854|3.397706|2.456512|2.600823|3.159527|3.775576|3.359029|2.701388|28.052000|5.804102|7.035633|12.463265|17.738884|8.816439|6.870964|4.892323|3.999698|4.193275|42.826789|7.261882|8.958389|7.345464|11.002270|5.422774|4.470752|3.444771|3.114383|3.369931|4.349138|32.591758|0.053912|0.054778|0.047729|0.064916|0.089146|0.068746|0.500000| |2.218263|16.647265|3.883449|3.863680|2.985788|3.292100|4.272505|5.197036|4.175560|3.234349|32.036986|7.569140|11.004436|12.543992|17.693354|8.855887|6.943091|5.663376|4.270606|4.030934|35.248753|5.828484|8.023486|4.859772|6.586054|3.662353|3.203950|2.628772|2.426440|2.597950|3.166368|24.615957|0.063804|0.063481|0.054736|0.080857|0.123753|0.079144|0.303383|0.500000| |2.120692|16.801635|4.023289|3.941689|3.002517|3.336444|4.295709|5.037217|4.057861|3.208585|29.961791|6.426732|9.712826|9.476200|8.883489|17.611198|9.027244|7.098988|4.668523|4.179613|36.478331|4.958941|7.133456|4.304891|6.243447|3.507420|3.193653|2.596867|2.341807|2.449209|2.945274|21.987058|0.060139|0.059286|0.052884|0.082658|0.125684|0.078512|0.174026|0.213746|0.500000| 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|1.580405|11.850360|2.973087|2.738224|1.934736|2.188266|2.552927|2.528463|2.157686|1.919445|15.002326|2.604722|3.926266|3.744171|3.434594|4.019169|5.708003|8.579212|17.744293|8.922557|37.745867|2.378996|3.714147|2.362244|3.561873|2.359332|2.422290|2.113450|1.867821|1.835627|2.032245|13.963974|0.046075|0.043402|0.040573|0.059340|0.080343|0.048491|0.092027|0.100424|0.108295|0.098003|0.201443|0.500000| |1.393967|10.360304|2.555575|2.442954|1.674761|1.829785|2.100843|2.170178|1.922636|1.705293|14.029652|2.408886|3.419825|3.661798|3.381401|3.823360|5.390096|5.684389|8.769637|17.788513|55.283570|2.436109|3.757158|2.575604|4.067005|2.816615|3.064894|2.668247|2.270369|2.160466|2.361513|15.399073|0.040143|0.038820|0.035975|0.048915|0.063278|0.043885|0.098638|0.093282|0.094213|0.099787|0.122500|0.203670|0.500000| 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