Version2.2 2021-02-05T08:42:47Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 07-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](C(=O)Nc1cccc(c1)S(=O)(=O)N2CCOCC2)OC(=O)c3cccc4c3[nH]nc4 C12776905 RHF 6-31G(d) (6D,7F) C[C@@H](C(=O)Nc1cccc(c1)S(=O)(=O)N2CCOCC2)OC(=O)c3cccc4c3[nH]nc4 C01[X(C21H22N4O6S1)] 156 C1 528 O=C([C@@H](OC(=O)c1cccc2c1[nH]nc2)C)Nc1cccc(c1)S(=O)(=O)N1CCOCC1 O=C([C@@H](OC(=O)c1cccc2c1[nH]nc2)C)Nc1cccc(c1)S(=O)(=O)N1CCOCC1 C[C@H](OC(=O)c1cccc2cn[nH]c12)C(=O)Nc3cccc(c3)[S](=O)(=O)N4CCOCC4 InChIKey=QEZPJBAYDODHPR-AWEZNQCLSA-N InChI=1S/C21H22N4O6S/c1-14(31-21(27)18-7-2-4-15-13-22-24-19(15)18)20(26)23-16-5-3-6-17(12-16)32(28,29)25-8-10-30-11-9-25/h2-7,12-14H,8-11H2,1H3,(H,22,24)(H,23,26)/t14-/m0/s1 InChI=1/C21H22N4O6S/c1-14(31-21(27)18-7-2-4-15-13-22-24-19(15)18)20(26)23-16-5-3-6-17(12-16)32(28,29)25-8-10-30-11-9-25/h2-7,12-14H,8-11H2,1H3,(H,22,24)(H,23,26)/t14-/m0/s1/f/h23-24H C[C@@H](C(=O)Nc1cccc(c1)S(=O)(=O)N2CCOCC2)OC(=O)c3cccc4c3[nH]nc4 C01[X(C21H22N4O6S1)] 156 C01 528 O=C([C@@H](OC(=O)c1cccc2c1[nH]nc2)C)Nc1cccc(c1)S(=O)(=O)N1CCOCC1 O=C([C@@H](OC(=O)[C]1[CH][CH][CH][C]2[C]1[NH][N]=[CH]2)C)N[C]1[CH][CH][CH][C]([CH]1)S(=O)(=O)N1CCOCC1 C[C@H](OC(=O)[C]1[CH][CH][CH][C]2C=NN[C]12)C(=O)N[C]3[CH][CH][CH][C]([CH]3)[S](=O)(=O)N4CCOCC4 InChIKey=QEZPJBAYDODHPR-AWEZNQCLSA-N InChI=1S/C21H22N4O6S/c1-14(31-21(27)18-7-2-4-15-13-22-24-19(15)18)20(26)23-16-5-3-6-17(12-16)32(28,29)25-8-10-30-11-9-25/h2-7,12-14H,8-11H2,1H3,(H,22,24)(H,23,26)/t14-/m0/s1 InChI=1/C21H22N4O6S/c1-14(31-21(27)18-7-2-4-15-13-22-24-19(15)18)20(26)23-16-5-3-6-17(12-16)32(28,29)25-8-10-30-11-9-25/h2-7,12-14H,8-11H2,1H3,(H,22,24)(H,23,26)/t14-/m0/s1/f/h23-24H 3258.8666904088 -1872.4678724 1-A 25804.8221 120 408 528 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0.5821 0.4763 0.3919 0.2678 0.3384 0.4526 0.3801 0.2421 0.3076 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 6 6 1 6 8 7 6 6 6 6 6 6 16 8 8 7 6 6 8 6 6 8 6 8 6 6 6 6 6 6 7 1 7 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 15.99491 15.99491 14.00307 12.00000 12.00000 15.99491 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 14.00307 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 7269.5618 43066.9211 45667.8491 0.99998 0.00670 0.00159 -0.00671 0.99997 0.00467 -0.00156 -0.00468 0.99999 1 0.01191 0.00201 0.00190 0.24826 0.04191 0.03952 6.57 16.93 28.71 35.31 63.01 70.14 76.98 90.89 114.06 128.59 148.94 182.66 211.59 236.15 278.72 311.66 320.27 341.54 345.33 362.38 383.27 400.65 409.12 425.11 429.53 465.05 505.26 536.47 541.89 554.15 624.41 633.04 641.06 698.98 706.38 746.90 759.49 771.37 788.27 795.84 813.01 821.29 900.36 911.87 919.21 939.44 957.19 1001.31 1008.77 1074.24 1076.63 1098.46 1125.60 1170.64 1194.33 1197.38 1226.32 1275.40 1307.13 1312.22 1363.17 1367.33 1368.74 1386.28 1397.36 1426.68 1460.60 1463.00 1479.00 1505.23 1524.89 1527.70 1562.91 1564.16 1589.42 1608.73 1610.02 1631.37 1670.48 1680.26 1709.52 1727.13 1730.06 1735.56 1748.62 1759.55 1779.04 1793.35 1816.36 1822.75 1835.81 1849.94 1892.58 1895.78 1911.74 1915.42 1941.98 1957.78 2008.81 2019.83 2029.50 2041.97 2082.91 2093.86 2100.05 2119.23 2119.56 2126.53 2157.38 2168.19 2220.48 2231.05 2240.56 2241.51 2249.27 2269.37 2277.72 2301.51 2353.52 2360.84 2363.22 2371.63 2378.72 2387.00 2395.31 2395.78 2468.96 2495.46 2580.15 2584.68 2595.81 2605.06 2809.75 2861.98 4588.40 4596.16 4611.17 4623.23 4637.61 4733.32 4739.55 4744.10 4747.67 4777.38 4791.59 4794.55 4849.67 4865.54 4877.24 4878.93 4906.50 4916.72 4945.91 4988.49 5577.54 5661.45 0.458376 0.484797 0.485741 0.395514 -1872.009496 -1871.983076 -1871.982131 -1872.072359 3.026262D-04 MUNgauss RevisionA2.1 retrievium 05-Feb-2021 DUDE C[C@@H](C(=O)Nc1cccc(c1)S(=O)(=O)N2CCOCC2)OC(=O)c3cccc4c3[nH]nc4 C12776905 RHF 6-31G(d) (6D,10F) C1 458.126006 |X|Y|Z| 146.768618 53.151367 37.930697 66.636599 27 6 7 8 16 20 4 2 1 |36.858105| |12.502536|36.858105| |8.849314|17.638055|0.500000| |7.610650|12.464888|0.244087|36.858105| |6.143633|7.997102|0.163662|15.952050|73.516695| |5.745814|7.878514|0.210640|13.992134|14.938861|53.358707| |4.168560|5.025271|0.135382|7.631055|11.572758|18.407953|36.858105| |3.658959|4.205383|0.107842|6.277287|11.696056|10.498422|13.690299|36.858105| |2.916210|3.230188|0.085196|4.314858|7.989400|6.975975|7.937284|13.750454|36.858105| |2.632135|2.897565|0.079167|3.664477|6.414476|6.170152|6.813877|7.886499|13.774238|36.858105| |2.808644|3.136650|0.088558|3.899301|6.417562|7.081214|7.932628|6.891236|8.013872|13.746177|36.858105| |3.452407|4.002889|0.114978|5.160100|7.902692|10.877488|13.706844|7.933184|6.906930|7.897138|13.772427|36.858105| |2.342822|2.562104|0.074088|2.966995|4.871960|5.079347|4.727226|4.195460|4.737643|6.943468|10.723063|6.979715|388.023441| |2.449292|2.658134|0.078836|2.974073|4.740501|5.139722|4.444033|3.705250|3.852154|4.965350|7.364438|6.549790|94.732251|73.516695| |2.091800|2.232919|0.063468|2.566853|4.330333|4.209138|3.843830|3.689363|4.405355|6.437773|7.358160|5.002493|94.832013|13.586506|73.516695| |2.121692|2.365897|0.068827|2.702104|4.483179|4.482429|3.992527|3.630074|4.037667|5.415619|6.925381|5.344839|82.606888|13.742695|13.743657|53.358707| |2.206327|2.519130|0.074862|2.827952|4.605556|4.698617|3.979015|3.464601|3.597258|4.396212|5.644190|5.196394|50.740858|11.630455|8.869790|17.714497|36.858105| |1.904739|2.152392|0.063675|2.359213|3.909613|3.747630|3.057951|2.775485|2.893633|3.394064|3.962279|3.684771|34.451711|8.101626|7.018625|10.725178|12.525387|36.858105| |1.779811|2.003135|0.058208|2.220489|3.763499|3.459695|2.863247|2.711348|2.905222|3.385937|3.704452|3.331118|30.686288|6.718633|6.718103|9.331614|7.912575|13.623867|73.516695| |1.730643|1.919327|0.055156|2.150148|3.679769|3.356572|2.849052|2.764725|3.086009|3.733894|3.955896|3.344275|34.449566|7.022589|8.100771|10.726116|6.730575|8.195701|24.213077|36.858105| |1.935828|2.150608|0.061431|2.471825|4.224734|3.958754|3.528882|3.442811|4.014273|5.282548|5.624348|4.316980|50.715329|8.867817|11.641417|17.708141|7.770587|6.730432|14.068063|12.527453|36.858105| |7.883375|13.467368|0.259943|8.121186|12.559507|7.473716|4.014033|3.605728|2.861489|2.553680|2.693899|3.282519|15.964149|4.074451|3.525665|2.905353|2.287626|2.004860|3.362644|1.798904|1.981913|73.516695| |6.055411|8.081697|0.212882|5.355785|8.442248|5.757986|3.266667|2.932265|2.424488|2.222639|2.363149|2.823410|14.495689|3.744910|3.210755|2.676507|2.132305|1.903393|3.176973|1.684458|1.824210|25.574116|36.858105| |5.817902|7.131745|0.224015|4.682199|7.094684|5.439060|3.097823|2.716269|2.279863|2.135691|2.311079|2.769115|14.465765|3.811729|3.189875|2.664277|2.137548|1.910780|3.147913|1.663687|1.793110|15.262882|15.915579|73.516695| |4.331849|5.201726|0.135327|4.123471|7.082625|4.573556|2.760571|2.577036|2.183157|1.997316|2.083477|2.414679|12.925200|3.293894|2.900439|2.423949|1.924815|1.752517|2.966920|1.571195|1.681431|14.491935|12.931480|14.372246|36.858105| |3.873763|4.570749|0.113465|4.006184|7.404479|4.378552|2.722416|2.633274|2.236581|2.012090|2.055533|2.347047|12.626262|3.162580|2.858930|2.375968|1.867385|1.705956|2.931046|1.560976|1.673265|12.289532|7.583487|9.395311|13.816327|36.858105| |3.036238|3.419141|0.087523|3.123961|5.830359|3.573024|2.304907|2.266152|1.977218|1.793218|1.815869|2.028929|11.330012|2.824500|2.592073|2.152691|1.686186|1.565327|2.713760|1.445899|1.532668|8.141572|5.009809|7.073758|7.832739|13.568421|36.858105| |2.696200|2.976991|0.078802|2.674606|4.851206|3.153172|2.046432|1.989757|1.760302|1.622465|1.655702|1.840045|10.513067|2.641382|2.408829|2.007289|1.579389|1.481385|2.558922|1.358073|1.425570|6.773242|4.424831|6.708620|6.725289|7.890205|13.858903|36.858105| |2.833823|3.128276|0.085075|2.703293|4.746069|3.217828|2.058482|1.960902|1.730307|1.611674|1.667354|1.868928|10.668330|2.713004|2.429893|2.033294|1.611861|1.510154|2.580002|1.363158|1.428627|7.077266|5.033621|7.998360|7.780767|6.886538|7.979687|13.632931|36.858105| |3.475346|3.934669|0.108163|3.215806|5.488395|3.767778|2.339418|2.184779|1.896486|1.765053|1.846896|2.108205|11.726925|3.007377|2.645234|2.217891|1.767493|1.634892|2.764284|1.458218|1.540352|9.321310|7.650336|11.931853|13.520996|8.012951|6.900514|7.871802|13.637967|36.858105| |3.244998|3.575695|0.102868|2.896406|4.825499|3.509276|2.188074|2.016639|1.768030|1.670415|1.766723|2.013818|11.402942|2.961095|2.569232|2.157242|1.727185|1.605738|2.691008|1.415702|1.486813|7.773732|6.242712|11.925249|7.568037|5.169631|4.671549|5.418693|8.689073|14.176241|53.358707| 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|17.594948|8.872214|0.173900|6.981902|11.708327|6.889497|3.911865|3.645135|2.913870|2.571669|2.664811|3.186921|15.704921|4.025045|3.563040|2.728502|2.058716|1.790883|3.014305|1.660500|1.858235|12.771020|5.384974|8.594917|4.198924|3.979448|3.138120|2.730731|2.794128|3.338268|4.132186|0.087876|3.438169|2.433696|0.500000| |17.556871|8.828337|0.210761|6.919899|9.764013|8.198896|4.454206|3.812797|3.058505|2.798701|3.028999|3.758543|17.949007|4.756374|4.003356|3.036080|2.293129|1.957867|3.231571|1.781782|2.011134|10.101363|4.648807|8.337206|3.513383|3.196209|2.598812|2.343274|2.456656|2.940402|3.828125|0.084233|3.205471|2.213834|0.300183|0.500000| |17.602522|8.870800|0.214601|5.530862|8.323163|6.149688|3.443181|3.047631|2.513071|2.313075|2.475798|2.982008|15.138839|3.996164|3.395341|2.655977|2.043870|1.789887|2.965484|1.614116|1.781803|12.553287|6.428249|11.992967|4.540128|3.861247|3.056011|2.783910|3.007188|3.760195|4.916900|0.110100|3.963480|2.689459|0.299381|0.300969|0.500000| 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|3.482068|4.040433|0.122340|4.820392|7.090730|9.995428|8.875812|5.634961|4.971600|5.641418|8.957139|17.735781|47.721325|13.579584|8.264524|7.174881|5.519218|3.852303|5.903283|3.248996|4.026555|5.813272|2.882679|5.164385|2.431402|2.312341|1.996742|1.832498|1.887343|2.146201|2.833340|0.061222|2.488489|1.742121|0.086700|0.106356|0.085178|0.235178|0.123968|0.107856|0.124278|0.500000| |2.379482|2.787014|0.082605|3.193648|5.196220|5.352521|4.575009|3.942885|3.995225|4.714666|5.963493|5.817650|43.772642|9.784784|7.871842|12.286181|17.499115|8.874428|12.495176|5.812184|6.886079|4.522359|2.347454|4.134507|2.116434|2.063039|1.850185|1.718654|1.747047|1.922500|2.531694|0.053525|2.286174|1.626328|0.061701|0.067932|0.060728|0.112217|0.092797|0.094096|0.117584|0.165173|0.500000| |2.306352|2.622649|0.079469|2.883377|4.594814|4.851889|3.971081|3.326097|3.346545|4.013562|5.348318|5.302694|49.128558|13.893610|8.391912|12.450607|17.654177|8.879550|10.169623|5.046933|5.657240|4.170745|2.202893|3.988441|1.962536|1.877173|1.685573|1.586920|1.635845|1.808577|2.429867|0.052054|2.200604|1.545425|0.058982|0.067206|0.059669|0.107237|0.079157|0.079588|0.102645|0.172113|0.299309|0.500000| |1.906562|2.174333|0.064879|2.347191|3.872996|3.680992|2.912843|2.624213|2.664578|3.016774|3.487973|3.406951|28.362437|6.967017|5.841907|7.716175|8.869399|17.612791|16.910983|5.887277|5.016547|3.640490|1.967329|3.524700|1.818747|1.761008|1.619157|1.540864|1.577926|1.707908|2.292361|0.048398|2.115615|1.501504|0.049597|0.053947|0.050117|0.078519|0.065318|0.066607|0.080540|0.100367|0.217457|0.209442|0.500000| |1.790991|1.991571|0.058972|2.155749|3.571101|3.403920|2.752574|2.505072|2.621698|3.085968|3.591717|3.318580|33.018970|8.104649|6.984710|9.569998|8.879922|17.518933|16.542228|7.319899|5.878625|3.287069|1.765795|3.175370|1.625841|1.576779|1.452011|1.381881|1.413321|1.527209|2.056120|0.043526|1.903051|1.349315|0.046766|0.051459|0.047031|0.072507|0.061765|0.065730|0.085088|0.097652|0.174022|0.218042|0.300052|0.500000| |1.632157|1.804070|0.051375|2.021981|3.509745|3.100388|2.618389|2.608460|2.935730|3.451752|3.480246|2.970951|28.358620|5.843805|6.968660|7.716344|5.016362|5.887709|16.909468|17.613684|8.870770|3.039215|1.601440|2.794011|1.509014|1.511946|1.410973|1.324404|1.320823|1.402560|1.845716|0.038368|1.718309|1.244032|0.043849|0.046406|0.042331|0.062456|0.064932|0.077346|0.103282|0.078984|0.130341|0.110373|0.132260|0.148301|0.500000| |1.639552|1.797090|0.051816|1.987799|3.387757|3.093934|2.592411|2.496944|2.767580|3.344597|3.586959|3.055640|33.019244|6.994845|8.095414|9.571710|5.880030|7.320579|16.540653|17.519329|8.878665|2.984538|1.581598|2.797426|1.473558|1.456618|1.352171|1.277055|1.286985|1.375916|1.830055|0.038362|1.701541|1.220769|0.043624|0.047131|0.042710|0.063656|0.061571|0.071352|0.099117|0.084058|0.134010|0.132844|0.148298|0.220036|0.300048|0.500000| |1.850977|2.022145|0.057282|2.321264|4.004043|3.681467|3.290278|3.294837|3.969547|5.337110|5.322593|3.963292|49.109175|8.395334|13.909539|12.448887|5.657530|5.045737|10.167780|8.876545|17.655667|3.306453|1.709056|2.985430|1.578403|1.575531|1.447750|1.346772|1.346630|1.447577|1.902208|0.039821|1.751545|1.261246|0.049688|0.053723|0.047320|0.073617|0.078486|0.101365|0.176270|0.101533|0.141068|0.127506|0.110359|0.132771|0.209416|0.217843|0.500000| |2.029683|2.283052|0.064590|2.676149|4.632314|4.270401|3.885424|3.907731|4.647646|5.987610|5.936675|4.590687|43.746537|7.862503|9.803176|12.285042|6.888249|5.815186|12.503285|8.877170|17.502347|3.765699|1.931047|3.335581|1.786222|1.793987|1.640132|1.513309|1.506384|1.622994|2.112603|0.044049|1.934239|1.398116|0.054429|0.058092|0.051529|0.084068|0.092070|0.115818|0.175371|0.114033|0.200632|0.141069|0.130412|0.134038|0.217480|0.174028|0.299371|0.500000| |4.227698|5.096121|0.119965|4.710772|9.224443|4.921960|3.050312|3.002427|2.503469|2.207277|2.231502|2.558569|13.441385|3.335303|3.044138|2.511972|1.958757|1.771253|3.056758|1.638021|1.774697|13.984856|6.996068|8.649637|9.001784|17.748219|8.880796|5.639790|4.961582|5.678971|5.633702|0.105652|4.654917|3.643691|0.124674|0.096166|0.111569|0.092881|0.093860|0.066740|0.055044|0.068884|0.060495|0.054380|0.050408|0.045296|0.044110|0.042268|0.046485|0.053257|0.500000| |2.784002|3.096245|0.078603|2.946355|5.655408|3.390648|2.232929|2.241054|1.972138|1.776254|1.775783|1.961268|11.053187|2.729703|2.546823|2.103574|1.634984|1.522432|2.664206|1.426634|1.512398|7.089005|4.093766|5.923830|5.619010|8.890026|17.737635|8.951360|5.657126|4.968173|5.034185|0.089446|4.638856|4.032082|0.081315|0.067158|0.076492|0.065552|0.068408|0.053757|0.045431|0.053062|0.049834|0.045059|0.043557|0.039204|0.038904|0.036988|0.039815|0.045144|0.215733|0.500000| |2.349962|2.555125|0.067973|2.344007|4.276866|2.808214|1.853608|1.817660|1.628849|1.507080|1.529947|1.681168|9.788824|2.451552|2.257389|1.876574|1.471075|1.391350|2.416934|1.284965|1.341138|5.597696|3.540402|5.547245|4.874528|5.616361|8.935668|17.712678|8.843198|5.605621|5.965898|0.099595|6.213269|6.388979|0.066406|0.057667|0.067141|0.056041|0.053860|0.044093|0.038899|0.046418|0.044265|0.040921|0.040184|0.036152|0.034964|0.033623|0.035289|0.039489|0.124004|0.215073|0.500000| |2.197482|2.348260|0.065416|2.075878|3.620631|2.565733|1.681188|1.603509|1.446657|1.369663|1.419081|1.565168|9.290251|2.373801|2.133086|1.782081|1.411104|1.344481|2.298222|1.213662|1.255202|4.908646|3.309604|5.755662|4.144161|3.792105|4.298883|6.119290|8.423562|5.815623|8.275443|0.131720|12.642395|17.787568|0.059824|0.054769|0.065164|0.052871|0.046370|0.038674|0.035446|0.044229|0.041899|0.039882|0.039154|0.035299|0.032744|0.032090|0.032982|0.036408|0.086810|0.101101|0.170783|0.500000| 1869.887238 -10916.099811 4133.263723 -218.385994 -5131.334844 3258.866925 -1872.467919 2.001380 408B00000000001E 44E9992DA750FBF9 446B4E0E9056621B 42441E5BC425FFFD 4082000000000001 446C164B388F782D