Version2.4 2021-05-26T17:28:27Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 31-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)(C)c1ccc2c(c1)c(co2)CC(=O)Nc3ccc(cc3)S(=O)(=O)[N-]c4nccs4 C39883525 RHF 6-31G(d) (6D,7F) CC(C)(C)c1ccc2c(c1)c(co2)CC(=O)Nc3ccc(cc3)S(=O)(=O)[N-]c4nccs4 C01[X(C23H22N3O4S2)] 156 C1 532 O=C(Cc1coc2c1cc(cc2)C(C)(C)C)Nc1ccc(cc1)S(=O)(=O)[N-]c1nccs1 O=C(Cc1coc2c1cc(cc2)C(C)(C)C)Nc1ccc(cc1)S(=O)(=O)[N-]c1nccs1 CC(C)(C)c1ccc2occ(CC(=O)Nc3ccc(cc3)[S](=O)(=O)[N-]c4sccn4)c2c1 InChIKey=ZXOBNCQIBGOSCT-UHFFFAOYSA-M InChI=1S/C23H23N3O4S2/c1-23(2,3)16-4-9-20-19(13-16)15(14-30-20)12-21(27)25-17-5-7-18(8-6-17)32(28,29)26-22-24-10-11-31-22/h4-11,13-14H,12H2,1-3H3,(H2,24,25,26,27)/p-1 InChI=1/C23H23N3O4S2/c1-23(2,3)16-4-9-20-19(13-16)15(14-30-20)12-21(27)25-17-5-7-18(8-6-17)32(28,29)26-22-24-10-11-31-22/h4-11,13-14H,12H2,1-3H3,(H2,24,25,26,27)/p-1/fC23H22N3O4S2/h25H/q-1 CC(C)(C)c1ccc2c(c1)c(co2)CC(=O)Nc3ccc(cc3)S(=O)(=O)[N-]c4nccs4 C01[X(C23H22N3O4S2)] 156 C01 532 O=C(Cc1coc2c1cc(cc2)C(C)(C)C)Nc1ccc(cc1)S(=O)(=O)[N-]c1nccs1 O=C(C[C]1=CO[C]2[C]1[CH][C]([CH][CH]2)C(C)(C)C)N[C]1[CH][CH][C]([CH][CH]1)[S@]([N][C]1[N][CH]=CS1)([O])=O CC(C)(C)[C]1[CH][CH][C]2OC=C(CC(=O)N[C]3[CH][CH][C]([CH][CH]3)[S]([O])(=O)[N][C]4[N]C=CS4)[C]2[CH]1 InChIKey=KEJUWDDNVMGQGV-UHFFFAOYSA-N InChI=1S/C23H22N3O4S2/c1-23(2,3)16-4-9-20-19(13-16)15(14-30-20)12-21(27)25-17-5-7-18(8-6-17)32(28,29)26-22-24-10-11-31-22/h4-11,13-14H,12H2,1-3H3,(H,25,27) InChI=1/C23H22N3O4S2/c1-23(2,3)16-4-9-20-19(13-16)15(14-30-20)12-21(27)25-17-5-7-18(8-6-17)32(28,29)26-22-24-10-11-31-22/h4-11,13-14H,12H2,1-3H3,(H,25,27)/f/h25H 3444.2762685360 -2141.563179 1-A 20144.2851 123 409 532 |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| -92.04234 -91.82217 -20.57643 -20.46652 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0.5154 0.3932 0.3280 0.4879 0.3123 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 6 6 6 6 6 6 6 6 6 6 8 6 6 8 7 6 6 6 6 6 6 16 8 8 7 6 7 6 6 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 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 14.00307 12.00000 12.00000 31.97207 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 1.00783 1.00783 10509.7404 28973.4683 34521.6204 0.99991 0.01286 0.00376 -0.01290 0.99985 0.01125 -0.00361 -0.01129 0.99993 1 0.00824 0.00299 0.00251 0.17172 0.06229 0.05228 5.32 10.35 25.06 28.61 37.34 53.40 59.53 65.90 83.91 143.57 157.90 180.67 213.15 223.34 236.09 281.00 333.79 347.81 371.14 387.92 402.91 427.15 439.07 464.11 468.38 509.58 514.42 540.09 543.02 567.86 578.22 602.74 623.21 657.81 664.77 671.13 684.82 729.51 751.61 793.65 818.92 821.29 841.95 878.33 903.68 909.38 937.94 955.21 976.24 984.79 999.98 1008.49 1029.43 1052.78 1093.40 1118.27 1155.78 1160.68 1178.21 1206.16 1226.43 1246.61 1301.78 1320.65 1333.74 1345.26 1353.39 1381.30 1391.73 1410.98 1451.72 1468.37 1486.66 1487.90 1499.49 1505.85 1515.30 1523.23 1548.70 1551.18 1604.82 1608.50 1642.19 1661.48 1673.43 1697.20 1715.82 1740.08 1741.24 1777.39 1796.21 1817.22 1829.07 1840.94 1850.80 1860.67 1885.12 1912.97 1942.80 1954.64 1976.34 1997.81 2015.93 2038.98 2051.86 2061.65 2070.47 2093.94 2115.06 2128.63 2139.32 2233.85 2236.44 2238.84 2282.43 2294.70 2325.50 2345.94 2346.69 2351.86 2356.26 2372.29 2385.41 2386.48 2401.75 2411.96 2477.76 2486.01 2563.54 2587.55 2604.89 2610.00 2624.61 2815.18 4600.97 4606.65 4620.25 4629.91 4683.09 4695.11 4701.10 4709.02 4717.66 4725.90 4732.43 4799.34 4844.43 4872.72 4874.32 4899.31 4913.50 4914.83 4937.70 4973.41 4975.48 5571.10 0.448487 0.475665 0.476609 0.383282 -2141.114692 -2141.087514 -2141.086570 -2141.179897 3.130203D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE CC(C)(C)c1ccc2c(c1)c(co2)CC(=O)Nc3ccc(cc3)S(=O)(=O)[N-]c4nccs4 C39883525 RHF 6-31G(d) (6D,10F) C1 468.105175 |X|Y|Z| 118.545750 67.556505 39.076076 67.892433 25 6 7 8 16 19 3 1 2 |36.858105| |12.397227|36.858105| |7.661314|12.360800|36.858105| |7.656271|12.360251|7.570515|36.858105| |7.445750|12.362811|7.563382|7.564516|36.858105| |6.590079|7.378577|5.248989|5.265658|13.567910|36.858105| |4.460085|4.925221|3.975769|3.990720|7.777005|13.761375|36.858105| |3.730451|4.419751|3.775785|3.788283|6.878751|8.098370|13.834437|36.858105| |3.840176|4.996716|4.381459|4.388354|7.923939|6.942678|7.873187|13.758554|36.858105| |4.948775|7.526295|6.241278|6.235421|13.707765|7.946581|6.770247|7.936191|13.715203|36.858105| |2.982441|3.695570|3.447811|3.455664|4.973434|4.573549|5.309353|8.434544|13.071915|7.246776|36.858105| |2.697828|3.168795|2.928018|2.938098|4.191134|4.257024|5.428120|8.798778|8.596899|5.301682|14.257589|36.858105| |2.952454|3.372245|3.015913|3.027185|4.634538|5.224017|7.793289|14.080698|8.468549|5.363924|8.482369|14.063660|73.516695| |2.649721|3.291058|3.221201|3.217329|4.035980|3.549570|3.812341|5.120018|7.193700|5.686622|12.699181|7.471145|9.153851|36.858105| |2.662265|3.345000|3.216986|3.511756|3.900836|3.318436|3.395886|4.253376|5.812644|5.363597|7.455699|5.195831|7.241104|12.446027|36.858105| |2.615480|3.303956|3.303692|3.547984|3.634792|3.022915|2.983278|3.555851|4.714931|4.811497|5.402282|4.019738|5.930076|8.031165|15.874709|73.516695| |2.578242|3.154695|2.899346|3.404077|3.688447|3.255943|3.388212|4.191114|5.310425|4.783865|6.485716|5.082780|7.295650|7.860400|14.091271|14.917302|53.358707| |2.439100|2.918646|2.655672|3.304138|3.243175|2.884863|2.923253|3.398136|4.047057|3.915869|4.449615|3.782018|5.845443|5.003421|7.605545|11.458050|18.323228|36.858105| |2.342176|2.795778|2.607224|3.256523|2.956136|2.584923|2.544250|2.867273|3.405752|3.481638|3.619071|3.076923|4.856659|4.179172|6.232789|11.499598|10.488881|13.760847|36.858105| |2.150883|2.489526|2.311414|2.930173|2.567112|2.291916|2.243990|2.456721|2.805797|2.887785|2.908418|2.572422|4.179563|3.212950|4.289898|7.879709|6.966199|7.954432|13.691768|36.858105| |2.057700|2.328337|2.122542|2.710220|2.424858|2.224135|2.203660|2.388353|2.643585|2.669294|2.725382|2.488710|4.110532|2.894307|3.660935|6.363954|6.182262|6.848677|7.894126|13.810650|36.858105| |2.123712|2.399516|2.149737|2.739196|2.578131|2.408736|2.438676|2.672905|2.915278|2.853440|3.035556|2.823390|4.664903|3.133757|3.892746|6.362920|7.074594|7.913993|6.852503|7.970195|13.707615|36.858105| |2.306378|2.668328|2.379151|2.998943|2.970898|2.755068|2.838406|3.226853|3.603096|3.418000|3.867565|3.533121|5.667033|4.000749|5.158871|7.848716|10.858728|13.650590|7.926959|6.915056|7.950709|13.841982|36.858105| |1.816234|1.997091|1.835491|2.306697|2.036111|1.897774|1.870957|1.980809|2.139373|2.174394|2.175741|2.030038|3.420186|2.276051|2.730464|4.828609|4.334390|4.168060|4.679875|6.878085|10.648109|6.925642|4.718568|388.023441| |1.638732|1.788776|1.655207|2.015288|1.846926|1.746632|1.748955|1.860437|1.984203|1.976496|2.052044|1.949763|3.273089|2.146651|2.518435|4.390606|3.999875|3.715121|3.948926|5.210698|7.402803|6.117882|4.323926|94.046800|73.516695| |1.765977|1.944663|1.818020|2.259368|1.945539|1.792268|1.746770|1.842971|2.009527|2.074654|2.036256|1.879721|3.159576|2.161958|2.599472|4.753433|3.963663|3.700508|4.453954|6.595639|7.396587|4.935536|3.832463|93.508828|13.759349|73.516695| |1.891653|2.044276|1.844940|2.377908|2.070331|1.952466|1.912619|1.986506|2.109700|2.159280|2.095579|1.973988|3.399586|2.129387|2.497421|4.361506|3.949411|3.654396|3.866856|5.059288|7.121948|5.992608|4.260376|86.481936|13.858703|13.342117|53.358707| |2.024472|2.170291|1.945189|2.578437|2.149893|2.014535|1.937301|1.981793|2.107104|2.203606|2.048315|1.914946|3.335134|2.064769|2.411301|4.261787|3.729352|3.364732|3.609898|4.549392|5.599470|4.788487|3.740116|52.576465|9.126225|11.231748|19.333031|36.858105| |2.091327|2.195787|1.940009|2.598402|2.166225|2.059593|1.971973|1.982365|2.073306|2.172893|1.984135|1.873129|3.318605|1.959950|2.241562|3.921122|3.444482|3.001039|3.097136|3.648149|4.329265|4.073844|3.356716|36.036831|7.138319|7.853038|11.242769|14.676877|53.358707| |2.186931|2.264307|2.002725|2.716011|2.173759|2.053795|1.930694|1.915074|2.006350|2.143112|1.892322|1.775820|3.166931|1.866209|2.119045|3.756080|3.176233|2.699199|2.824547|3.236331|3.580865|3.332989|2.895211|28.389615|5.734380|6.763332|7.445328|8.622794|18.957693|36.858105| |2.186917|2.290775|2.061181|2.790424|2.160397|2.003117|1.866931|1.863340|1.982499|2.144979|1.873992|1.737165|3.069147|1.876552|2.152521|3.893111|3.174186|2.704122|2.935770|3.404435|3.591414|3.188016|2.798938|28.449096|5.600732|7.343549|6.816112|7.697686|11.199530|14.251057|36.858105| |2.054208|2.214874|2.024079|2.682841|2.129994|1.954269|1.846681|1.885868|2.037852|2.181077|1.969899|1.812229|3.139715|2.018329|2.374080|4.338043|3.540468|3.139826|3.577488|4.500603|4.763793|3.848761|3.230142|40.968626|7.280558|11.636295|9.274914|10.644876|10.056457|7.569314|10.945497|388.023441| |17.543609|8.703227|6.942861|5.508937|6.713174|6.691684|4.596158|3.735188|3.716726|4.583516|2.903459|2.674771|5.284520|2.553362|2.494505|4.331705|3.261352|2.236884|2.134595|1.957014|1.878065|1.947720|2.121592|11.843603|2.702534|2.876597|2.348204|1.827113|2.563479|1.953877|1.946960|13.105960|0.500000| |17.557013|8.711050|5.513614|6.953020|6.708144|6.702411|4.605257|3.739810|3.717199|4.579912|2.905300|2.678449|5.293347|2.551344|2.583122|4.445848|3.498269|2.463573|2.340901|2.173989|2.115467|2.205965|2.380822|13.337240|3.006656|3.207434|2.700002|2.132941|3.046624|2.342408|2.301255|15.137373|0.300565|0.500000| |17.554631|8.834777|7.070260|7.058738|5.459863|4.799943|3.559670|3.102419|3.239335|4.081485|2.620005|2.371574|4.520747|2.397933|2.444909|4.354153|3.216083|2.273840|2.229770|2.075250|1.977192|2.008680|2.147037|12.585176|2.827614|3.094977|2.512225|1.995199|2.807203|2.192643|2.221087|14.665214|0.302230|0.302569|0.500000| |7.075590|8.768941|17.534096|6.912075|5.491003|4.207629|3.301549|3.124853|3.531605|4.691041|2.907110|2.517367|4.587276|2.781315|2.834165|5.264981|3.522869|2.432955|2.439281|2.205961|2.025438|2.022826|2.196244|12.663562|2.844825|3.170018|2.445212|1.913004|2.602535|2.002242|2.083113|14.390906|0.174310|0.143134|0.216551|0.500000| |5.517099|8.696893|17.574917|6.872795|6.837789|4.682951|3.775557|3.808888|4.697221|6.826724|3.790467|3.104010|5.485667|3.681264|3.710915|6.974353|4.377154|2.899688|2.874211|2.493906|2.245306|2.258819|2.526669|13.617207|3.065715|3.389869|2.579304|1.982469|2.652069|1.994097|2.068508|14.756043|0.140547|0.122352|0.143555|0.302299|0.500000| |6.921034|8.738773|17.540988|5.486612|6.892583|5.323879|4.095286|3.818445|4.263612|5.663601|3.371816|2.928619|5.446230|3.094562|2.968110|5.334239|3.635385|2.416608|2.344515|2.085307|1.933874|1.974936|2.188647|11.977072|2.732567|2.954369|2.302654|1.769198|2.409095|1.817013|1.854994|12.958017|0.206417|0.140582|0.172000|0.300907|0.301719|0.500000| |6.914633|8.739738|5.487867|17.562081|6.892975|5.352445|4.122502|3.840012|4.274000|5.655689|3.384169|2.945666|5.481597|3.088598|3.393872|5.921442|4.693833|3.429483|3.311252|3.035668|2.887008|2.966293|3.222267|17.480014|3.796658|4.203243|3.531340|2.841009|3.975023|3.049982|3.058475|20.482307|0.140521|0.206596|0.171656|0.140905|0.140193|0.122447|0.500000| |5.513835|8.690230|6.863839|17.581862|6.836920|4.695102|3.788939|3.822237|4.705700|6.816758|3.801091|3.116464|5.508075|3.674984|4.201833|7.761524|5.418993|3.855261|3.871677|3.370364|3.014635|3.008917|3.347321|17.741496|3.842785|4.372841|3.422929|2.699281|3.607230|2.727648|2.843746|20.191284|0.122240|0.140684|0.143384|0.170078|0.204276|0.140032|0.302418|0.500000| |7.071548|8.768826|6.911980|17.535611|5.491530|4.216367|3.310247|3.132058|3.535308|4.688594|2.911909|2.523876|4.600024|2.778817|3.032445|5.575480|3.993229|2.910122|2.954617|2.733246|2.525386|2.498594|2.663365|15.705543|3.420266|3.912731|3.111412|2.516755|3.464162|2.729962|2.861989|19.168035|0.142946|0.174668|0.216112|0.207550|0.170274|0.140863|0.301195|0.302254|0.500000| |7.666908|6.837446|4.895982|4.914686|8.870632|17.773953|9.051870|5.744380|4.992659|5.650719|3.641134|3.480175|7.473773|2.960022|2.816170|4.651324|3.795262|2.543605|2.319494|2.100922|2.055992|2.208884|2.466766|12.728183|2.931006|3.015038|2.534744|1.938656|2.731479|2.024092|1.965927|13.400265|0.232826|0.233936|0.149124|0.114452|0.116025|0.140402|0.141351|0.116358|0.114766|0.500000| |3.911636|4.025496|3.349321|3.363542|5.563071|8.855930|17.736345|8.883134|5.609911|4.899898|4.332714|4.722434|12.266588|3.248001|2.910692|4.586330|4.011456|2.597583|2.274144|2.041341|2.031619|2.254278|2.580254|12.468874|2.941587|2.901455|2.456206|1.823373|2.546484|1.829433|1.754924|12.264553|0.114604|0.114940|0.088912|0.079876|0.087721|0.096978|0.097729|0.088068|0.080130|0.216894|0.500000| |4.506208|6.983224|6.556017|6.545196|8.868947|5.631625|4.899980|5.653258|8.932675|17.733418|6.465438|4.599702|7.728544|6.025668|6.202963|10.638471|6.974635|4.212498|3.893175|3.149854|2.815733|2.932516|3.498354|16.147463|3.633182|3.909995|3.022080|2.271066|3.001648|2.183411|2.223919|16.325915|0.113610|0.113557|0.108989|0.139167|0.229059|0.154525|0.154220|0.228282|0.139033|0.123728|0.106648|0.500000| |2.344515|2.690783|2.525822|2.533745|3.392874|3.466812|4.292608|6.044280|5.814171|4.103413|8.676940|17.808021|16.478652|6.369710|4.593407|6.452592|6.242494|3.511521|2.876484|2.437253|2.379102|2.705573|3.346806|13.937157|3.400570|3.219101|2.575640|1.816447|2.410393|1.669288|1.630670|12.166888|0.064796|0.064880|0.058141|0.061507|0.074215|0.070386|0.070762|0.074486|0.061658|0.081841|0.109932|0.103332|0.500000| |2.314373|2.779143|2.728621|2.728591|3.325853|3.046217|3.334646|4.365521|5.427029|4.347309|8.945034|7.080818|8.441206|17.529707|8.927562|11.399110|9.347977|4.620782|3.861385|3.038813|2.778799|3.028470|3.832684|15.701142|3.776674|3.713715|2.785801|1.958609|2.523201|1.752251|1.755760|13.506911|0.062467|0.062449|0.058726|0.066795|0.084885|0.073720|0.073717|0.084880|0.066795|0.072240|0.081702|0.124585|0.194714|0.500000| |2.673822|3.348270|3.443433|3.206658|3.998305|3.438963|3.581696|4.605779|6.401768|5.583657|8.917778|5.902588|7.935313|17.600701|9.070141|13.929121|7.884666|4.155690|3.729875|2.931888|2.609243|2.745650|3.360103|14.931423|3.507593|3.610751|2.678304|1.928744|2.496129|1.768336|1.794894|13.654590|0.072178|0.070060|0.067724|0.082225|0.112586|0.092810|0.083092|0.101985|0.077882|0.080377|0.084912|0.173135|0.142932|0.302562|0.500000| |2.563316|3.084612|2.789225|3.236054|3.729898|3.424363|3.716372|4.757600|5.777865|4.779275|7.459778|6.230476|8.667008|7.726858|9.548591|10.899663|26.064992|9.341749|5.748216|4.296341|4.092776|4.954730|7.710919|21.143446|4.984211|4.745607|3.778966|2.610126|3.342299|2.252260|2.212787|17.227651|0.066828|0.071781|0.064499|0.068748|0.084225|0.072533|0.092635|0.101592|0.077109|0.080830|0.090227|0.132769|0.155810|0.197508|0.151552|0.500000| |2.366980|2.866255|2.753929|3.321817|2.987802|2.561520|2.494113|2.815721|3.417343|3.570377|3.638896|3.020684|4.730006|4.400507|6.784908|14.765732|9.500339|8.922453|17.821709|8.902600|5.638409|4.949463|5.641996|27.592959|5.934059|6.963448|4.461289|3.152297|3.741789|2.581656|2.732895|23.276792|0.060061|0.064583|0.062987|0.071709|0.086292|0.068443|0.090656|0.112271|0.084416|0.063727|0.061562|0.115281|0.078122|0.111120|0.113366|0.143032|0.500000| |2.047296|2.350618|2.220306|2.773962|2.368776|2.109676|2.045181|2.212262|2.515487|2.627827|2.583787|2.292169|3.751358|2.864532|3.716238|7.121724|5.633036|5.656270|8.907294|17.761617|8.994688|5.672872|4.977336|46.871367|8.731383|13.803035|6.496500|4.456321|4.786807|3.207231|3.508575|34.541744|0.051782|0.057098|0.055600|0.059718|0.066591|0.055572|0.078683|0.088278|0.073583|0.054243|0.051905|0.080263|0.060514|0.075442|0.074557|0.098104|0.214652|0.500000| |2.007852|2.222150|1.982979|2.504041|2.386390|2.280048|2.326647|2.512441|2.661425|2.584616|2.748280|2.629890|4.430411|2.767947|3.279421|5.350311|5.738729|5.633049|4.943643|5.667322|8.924727|17.746326|8.940072|47.289242|11.552997|8.050958|8.775847|4.877748|5.834168|3.381162|3.120937|26.040284|0.051427|0.058499|0.052785|0.052034|0.057162|0.051029|0.076034|0.074628|0.063911|0.058755|0.060702|0.072446|0.070731|0.075109|0.067854|0.117132|0.107504|0.124776|0.500000| 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