Version2.4 2021-05-26T16:45:28Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 17-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCc1ccccc1O[C@H](C)C(=O)Nc2ccc(cc2)S(=O)(=O)[N-]c3cccc(c3Cl)Cl C30855424 RHF 6-31G(d) (6D,7F) CCc1ccccc1O[C@H](C)C(=O)Nc2ccc(cc2)S(=O)(=O)[N-]c3cccc(c3Cl)Cl C01[X(C23H21Cl2N2O4S1)] 153 C1 534 CCc1ccccc1O[C@@H](C(=O)Nc1ccc(cc1)S(=O)(=O)[N-]c1cccc(c1Cl)Cl)C CCc1ccccc1O[C@@H](C(=O)Nc1ccc(cc1)S(=O)(=O)[N-]c1cccc(c1Cl)Cl)C CCc1ccccc1O[C@H](C)C(=O)Nc2ccc(cc2)[S](=O)(=O)[N-]c3cccc(Cl)c3Cl InChIKey=NNZOQDPJGPEJPJ-OAHLLOKOSA-N InChI=1S/C23H21Cl2N2O4S/c1-3-16-7-4-5-10-21(16)31-15(2)23(28)26-17-11-13-18(14-12-17)32(29,30)27-20-9-6-8-19(24)22(20)25/h4-15H,3H2,1-2H3,(H,26,28)/q-1/t15-/m1/s1 InChI=1/C23H21Cl2N2O4S/c1-3-16-7-4-5-10-21(16)31-15(2)23(28)26-17-11-13-18(14-12-17)32(29,30)27-20-9-6-8-19(24)22(20)25/h4-15H,3H2,1-2H3,(H,26,28)/q-1/t15-/m1/s1/f/h26H CCc1ccccc1O[C@H](C)C(=O)Nc2ccc(cc2)S(=O)(=O)[N-]c3cccc(c3Cl)Cl C01[X(C23H21Cl2N2O4S1)] 153 C01 534 CCc1ccccc1O[C@@H](C(=O)Nc1ccc(cc1)S(=O)(=O)[N-]c1cccc(c1Cl)Cl)C CC[C]1[CH][CH][CH][CH][C]1O[C@@H](C(=O)N[C]1[CH][CH][C]([CH][CH]1)[S]([N][C]1[CH][CH][CH][C]([C]1Cl)Cl)([O])[O])C CC[C]1[CH][CH][CH][CH][C]1O[C@H](C)C(=O)N[C]2[CH][CH][C]([CH][CH]2)[S]([O])([O])[N][C]3[CH][CH][CH][C](Cl)[C]3Cl InChIKey=SXXIBERRWPOFBE-OAHLLOKOSA-N InChI=1S/C23H21Cl2N2O4S/c1-3-16-7-4-5-10-21(16)31-15(2)23(28)26-17-11-13-18(14-12-17)32(29,30)27-20-9-6-8-19(24)22(20)25/h4-15H,3H2,1-2H3,(H,26,28)/t15-/m1/s1 InChI=1/C23H21Cl2N2O4S/c1-3-16-7-4-5-10-21(16)31-15(2)23(28)26-17-11-13-18(14-12-17)32(29,30)27-20-9-6-8-19(24)22(20)25/h4-15H,3H2,1-2H3,(H,26,28)/t15-/m1/s1/f/h26H 3505.6961612370 -2607.9989465 1-A 28753.0509 128 406 534 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43 44 45 46 47 48 49 50 51 52 53 6 6 6 6 6 6 6 6 8 6 1 6 6 8 7 6 6 6 6 6 6 16 8 8 7 6 6 6 6 6 6 17 17 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 15.99491 12.00000 1.00783 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 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 34.96885 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 8081.7353 46288.0505 52997.4338 0.99995 -0.00988 -0.00008 0.00988 0.99991 -0.00928 0.00017 0.00928 0.99996 1 0.01072 0.00187 0.00163 0.22331 0.03899 0.03405 8.59 19.51 23.32 26.80 43.90 50.39 65.79 69.58 90.30 112.49 126.89 148.65 180.10 191.30 209.86 212.52 264.26 308.45 313.65 330.85 336.81 338.69 349.37 356.08 390.70 416.72 470.10 482.82 492.98 531.82 568.55 599.26 617.36 629.02 658.70 673.95 706.87 720.24 743.51 777.45 786.16 803.32 843.72 852.03 873.61 907.71 917.37 940.28 945.73 968.40 983.74 1003.50 1079.31 1141.40 1144.38 1156.96 1162.38 1166.55 1190.97 1212.59 1221.38 1229.47 1229.98 1266.74 1295.96 1326.37 1331.85 1372.33 1394.02 1398.35 1413.86 1496.34 1517.27 1527.73 1550.83 1559.49 1565.96 1584.76 1606.77 1610.62 1632.81 1637.97 1657.73 1681.94 1704.80 1710.06 1724.03 1741.27 1744.00 1753.04 1792.83 1795.77 1804.43 1825.68 1845.01 1851.61 1877.22 1883.56 1916.30 1935.59 1939.22 1948.46 1989.77 2023.63 2054.43 2093.40 2100.25 2116.53 2129.12 2158.54 2187.32 2242.02 2245.61 2246.29 2277.46 2328.18 2330.81 2356.63 2357.99 2360.62 2367.31 2382.74 2404.44 2415.53 2490.63 2494.68 2539.47 2572.81 2589.60 2602.42 2606.80 2797.70 4613.12 4631.51 4641.39 4682.01 4707.12 4709.15 4725.12 4740.75 4778.80 4806.92 4817.63 4819.72 4838.01 4866.54 4888.63 4908.18 4911.20 4917.97 4920.31 4972.11 5607.48 0.432283 0.460625 0.461569 0.365865 -2607.566664 -2607.538322 -2607.537378 -2607.633082 3.209928D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE CCc1ccccc1O[C@H](C)C(=O)Nc2ccc(cc2)S(=O)(=O)[N-]c3cccc(c3Cl)Cl C30855424 RHF 6-31G(d) (6D,10F) C1 491.059910 |X|Y|Z| 23.443261 63.793878 155.349836 61.475576 24 6 7 8 16 20 2 1 1 |36.858105| |12.417964|36.858105| |7.494679|12.582175|36.858105| |5.572306|7.561563|13.765628|36.858105| |4.113686|4.999520|7.853026|13.719077|36.858105| |3.743986|4.424971|6.824613|7.992577|13.824567|36.858105| |4.180779|4.995767|7.875025|6.917523|7.933505|13.715658|36.858105| |5.720571|7.496313|13.597779|7.980376|6.853004|7.927896|13.751226|36.858105| |5.713134|6.862284|8.156450|5.294400|4.605619|5.188637|7.869158|14.025157|73.516695| |4.122030|4.561985|5.201919|3.961460|3.754123|4.457994|6.601124|7.853966|24.010162|36.858105| |3.768640|4.016974|4.779886|3.847914|3.830598|4.777120|7.194022|7.220509|16.507500|17.614821|0.500000| |3.343577|3.876322|4.380565|3.541568|3.446087|4.087595|5.634675|6.022817|13.955663|12.482534|0.244755|36.858105| |3.872672|3.951081|4.044277|3.184839|2.969324|3.340844|4.403060|5.175645|14.050117|12.440346|0.253170|7.637404|36.858105| |3.134394|3.166219|3.272123|2.705747|2.595360|2.939988|3.733638|4.064647|9.662198|8.136529|0.207459|6.492075|15.849073|73.516695| |4.566545|4.428146|4.134605|3.194786|2.860265|3.071615|3.886610|4.850499|12.971198|7.810472|0.168846|5.538501|14.187395|14.888183|53.358707| |3.914416|3.623871|3.278324|2.657091|2.393406|2.516966|3.028339|3.609908|8.487314|4.989480|0.119264|4.047802|7.639877|11.436534|18.323881|36.858105| |3.077999|2.885144|2.703906|2.270265|2.099328|2.229102|2.638582|2.995130|6.703392|4.181276|0.105402|3.577790|6.256569|11.481972|10.487766|13.756616|36.858105| |2.711075|2.512469|2.326205|1.997686|1.849232|1.934570|2.229610|2.499303|5.351752|3.213780|0.082723|2.855929|4.302144|7.872424|6.968647|7.958937|13.701752|36.858105| |2.804906|2.552148|2.295478|1.978190|1.806899|1.856310|2.110741|2.394245|5.042574|2.891652|0.073989|2.581011|3.670608|6.359249|6.186298|6.855172|7.897246|13.808078|36.858105| |3.396554|3.023498|2.618379|2.219862|1.985409|2.013991|2.296309|2.677121|5.687766|3.124440|0.078382|2.743097|3.900627|6.354297|7.073832|7.911103|6.847428|7.966768|13.721971|36.858105| |4.225801|3.752658|3.196380|2.613113|2.304085|2.351226|2.748451|3.314087|7.396066|3.984228|0.096688|3.358242|5.174426|7.839905|10.864917|13.661538|7.927568|6.918482|7.959943|13.832317|36.858105| |2.292856|2.103343|1.907871|1.686046|1.554195|1.584975|1.764521|1.962003|3.992476|2.278381|0.059364|2.091230|2.742795|4.844021|4.343698|4.180379|4.709562|6.953625|10.705841|6.903672|4.717063|388.023441| |2.159304|2.025313|1.828309|1.621210|1.492293|1.515790|1.680357|1.868420|3.784832|2.151804|0.055513|2.024482|2.544380|4.473873|3.992369|3.710171|4.024855|5.380671|7.325488|5.802899|4.210864|93.328334|73.516695| |2.054473|1.899894|1.761759|1.569916|1.466732|1.509221|1.677354|1.834248|3.709956|2.161622|0.057211|1.994374|2.602982|4.747485|3.963684|3.699215|4.450936|6.577474|7.360080|4.927025|3.830028|93.303861|13.905445|73.516695| |2.372814|2.121027|1.903945|1.694685|1.553193|1.566182|1.725823|1.924026|3.853006|2.146770|0.056387|1.945177|2.521263|4.360624|4.019197|3.732360|3.903699|5.091829|7.419240|6.396598|4.430292|86.144318|13.382624|13.276530|53.358707| |2.087074|1.878638|1.698448|1.534239|1.414210|1.419581|1.545571|1.704524|3.354241|1.864777|0.049392|1.709409|2.139265|3.720597|3.326146|2.950717|3.069774|3.799331|4.895795|4.445577|3.394556|52.893949|10.640564|10.562465|19.155363|36.858105| |1.823738|1.671827|1.529343|1.391463|1.293365|1.302699|1.412966|1.542285|3.019849|1.696652|0.045093|1.578646|1.933948|3.410925|2.943587|2.567140|2.727077|3.357457|4.058925|3.576869|2.848846|44.717379|10.181169|10.385817|10.512050|13.494252|36.858105| |1.651959|1.519661|1.396768|1.283794|1.197860|1.202042|1.292461|1.401222|2.711087|1.517793|0.040560|1.420010|1.702444|3.001722|2.559873|2.176267|2.282910|2.706840|3.148270|2.882257|2.390790|30.764837|7.378303|7.442956|6.997732|7.824179|13.857705|36.858105| |1.652117|1.508046|1.382399|1.277781|1.190134|1.186994|1.268464|1.375251|2.638496|1.462933|0.039208|1.362943|1.623591|2.839307|2.443756|2.050402|2.108873|2.439934|2.830606|2.691714|2.270406|25.777436|6.108416|6.082774|6.175526|6.690488|7.901943|13.751909|36.858105| |1.835571|1.650553|1.499990|1.382619|1.279571|1.270721|1.358796|1.483110|2.845926|1.562990|0.041842|1.441288|1.735311|3.003860|2.642945|2.224896|2.250676|2.589503|3.067973|3.001428|2.512410|27.090753|6.204241|6.120086|7.101179|7.803953|6.926393|8.045842|13.785117|36.858105| |2.086451|1.855399|1.671288|1.522872|1.400417|1.393613|1.503284|1.656474|3.215201|1.762913|0.046937|1.609756|1.985148|3.417310|3.077192|2.652680|2.675430|3.143135|3.896539|3.823582|3.069461|35.211273|7.604439|7.458227|10.917439|13.440100|7.948728|6.914311|7.880646|13.759558|36.858105| |2.460746|2.120911|1.882021|1.709396|1.554617|1.533816|1.652946|1.841221|3.560617|1.914003|0.050937|1.718449|2.140592|3.612077|3.374510|2.880655|2.786266|3.147145|3.902958|4.173190|3.438722|30.417196|6.519988|6.341170|8.933730|7.002688|4.755066|4.235445|4.742973|7.007339|10.931715|448.794386| |1.770028|1.584892|1.442311|1.344498|1.244939|1.226655|1.298195|1.411550|2.670633|1.452728|0.039091|1.339158|1.585342|2.727569|2.397523|1.968980|1.956775|2.177745|2.513243|2.538049|2.210909|20.595804|4.796195|4.720452|5.074547|4.688297|4.231240|4.803121|7.109620|10.870773|6.955725|48.209370|448.794386| |17.570530|8.746031|6.788760|4.947477|3.911486|3.771896|4.417117|6.081797|11.808777|4.793967|0.122351|3.643758|4.644058|6.504167|7.680397|4.670000|3.571888|3.061356|3.113159|3.765485|4.875381|17.591523|4.063813|3.961038|3.461815|2.203900|1.915955|1.720401|1.710231|1.900678|2.181253|20.633124|14.551662|0.500000| |17.552512|8.774180|6.780525|5.818964|4.310688|3.774025|3.991492|5.087624|8.368316|3.571474|0.094489|2.949392|3.318948|4.934251|5.095309|3.292401|2.698471|2.418080|2.495731|2.944908|3.504327|14.884183|3.494322|3.373097|2.982209|1.957936|1.718338|1.572446|1.585654|1.763716|1.983216|18.861719|13.859128|0.302270|0.500000| |17.547181|8.772212|5.474612|4.384041|3.385985|3.106848|3.422356|4.452679|8.284153|3.587005|0.090351|3.010050|3.540491|5.189760|5.875890|3.943112|3.088603|2.790322|2.981966|3.730943|4.566533|17.414401|4.122830|3.824361|3.503810|2.258529|1.951965|1.763937|1.771492|1.985939|2.274048|21.909844|15.379204|0.301312|0.301326|0.500000| |8.835788|17.577304|8.903706|5.729721|4.224233|3.972392|4.680791|7.003187|13.500755|5.031853|0.116102|4.376224|4.437717|6.175892|6.987944|4.108533|3.183763|2.737379|2.777874|3.332331|4.258009|16.016048|3.895059|3.586865|3.040709|1.959303|1.745755|1.575229|1.550386|1.690010|1.910213|17.333925|12.869540|0.208867|0.172992|0.213334|0.500000| |8.864836|17.547704|8.960264|7.275671|4.769324|3.999765|4.210760|5.632851|8.958301|3.682642|0.092001|3.307812|3.252282|4.801303|4.889903|3.081730|2.523294|2.251205|2.313818|2.723066|3.253753|13.894398|3.383162|3.134769|2.700449|1.780316|1.592182|1.459043|1.455471|1.591258|1.772785|16.243224|12.380332|0.172956|0.212252|0.212481|0.304412|0.500000| |5.438525|7.068445|8.982607|17.696223|8.927399|5.673841|4.973408|5.667807|7.604057|3.314804|0.088845|3.016486|2.791625|4.270492|3.900812|2.456302|2.107809|1.885565|1.892993|2.134492|2.474560|11.610815|2.803569|2.689933|2.254612|1.509862|1.368479|1.268645|1.269625|1.377104|1.510660|13.680030|10.835010|0.126555|0.166189|0.123772|0.146687|0.222603|0.500000| |3.505104|4.086732|5.612537|8.891729|17.720255|8.912850|5.636803|4.941879|6.499187|3.106815|0.088456|2.916033|2.545702|4.036465|3.356329|2.113990|1.879956|1.678423|1.647175|1.798699|2.052872|10.212264|2.457949|2.417093|1.961400|1.322888|1.214862|1.131850|1.128217|1.210713|1.316172|11.699537|9.516162|0.091834|0.104284|0.082758|0.097539|0.113396|0.215197|0.500000| |3.109517|3.540515|4.926543|5.660256|8.921800|17.712305|8.941591|5.651207|7.451336|3.874513|0.118461|3.677556|2.993138|4.834043|3.699141|2.271200|2.054026|1.796567|1.715407|1.836846|2.112999|10.525338|2.517902|2.527289|1.986583|1.330602|1.228656|1.138051|1.123288|1.197188|1.305893|11.453795|9.290739|0.087671|0.087662|0.073684|0.090449|0.090926|0.124355|0.213992|0.500000| |3.566113|4.067685|5.609346|4.979610|5.664571|8.960296|17.772576|8.884186|12.532661|7.318905|0.252689|6.421149|4.711637|7.363889|5.310339|3.037533|2.710255|2.269203|2.109552|2.254522|2.682099|12.534963|2.977348|3.011649|2.322424|1.526877|1.403470|1.281950|1.251918|1.334281|1.474986|12.890779|10.179764|0.107294|0.093996|0.083695|0.110498|0.096682|0.107947|0.124406|0.217660|0.500000| |3.220993|3.848278|4.612252|3.857592|3.891164|4.792456|6.655803|6.425429|12.489889|8.797938|0.209484|17.588115|5.523769|8.640748|5.963380|3.355271|2.991746|2.467785|2.270764|2.419120|2.902391|13.372986|3.249057|3.193341|2.410738|1.574123|1.458264|1.322731|1.276700|1.349410|1.495872|12.848116|10.154737|0.094980|0.080579|0.079660|0.116986|0.092995|0.089672|0.090735|0.120240|0.215528|0.500000| |2.872397|3.201865|3.544632|2.986771|2.967683|3.512589|4.582800|4.623013|10.110015|8.869901|0.213136|17.614887|7.069496|12.731248|6.742415|3.838209|3.589972|2.869098|2.535005|2.619065|3.127873|14.729521|3.561308|3.569427|2.590822|1.676930|1.561801|1.404648|1.340914|1.408712|1.568724|13.284296|10.461233|0.087261|0.071580|0.073048|0.098448|0.077567|0.072054|0.071508|0.091267|0.150508|0.300025|0.500000| |3.380382|4.000280|4.251258|3.405981|3.203235|3.610984|4.703126|5.381548|12.638129|8.856091|0.173365|17.564646|6.934579|10.265094|7.723992|4.233567|3.664518|2.948876|2.701204|2.907732|3.582149|15.506747|3.811567|3.648544|2.741376|1.764458|1.629484|1.461478|1.399078|1.478480|1.654894|14.141900|10.985451|0.100268|0.081335|0.086523|0.132065|0.095853|0.082442|0.076100|0.089638|0.137439|0.301234|0.300394|0.500000| |5.870719|5.720372|5.043450|3.700512|3.189794|3.352202|4.259959|5.741060|16.168531|7.674984|0.162515|5.408030|9.616616|10.909748|26.089723|9.296135|5.736975|4.288494|4.083521|4.933735|7.662012|21.114801|4.918232|4.739399|3.855385|2.369593|2.084700|1.828087|1.763787|1.921435|2.230964|20.019402|14.162542|0.206692|0.125712|0.151063|0.192162|0.122524|0.091888|0.075347|0.080418|0.113452|0.123973|0.126792|0.157195|0.500000| |2.836042|2.713125|2.627048|2.223603|2.092975|2.261662|2.696201|2.984362|6.654782|4.413599|0.113982|3.816946|6.809459|14.745037|9.498718|8.920095|17.820147|8.903489|5.638862|4.946694|5.642438|27.768122|6.087042|6.960753|4.471297|2.685825|2.445357|2.083152|1.926992|2.033886|2.368405|19.617031|14.349328|0.091142|0.070032|0.077335|0.082436|0.065986|0.056832|0.052068|0.058447|0.078744|0.087577|0.110727|0.105588|0.142974|0.500000| |2.366550|2.214500|2.084290|1.817635|1.703577|1.788910|2.042917|2.244107|4.711145|2.867367|0.075281|2.602946|3.724512|7.115443|5.633927|5.657765|8.910736|17.758695|8.991876|5.671835|4.978952|47.554509|9.215584|13.760240|6.434317|3.692304|3.406993|2.749674|2.436140|2.530370|3.013873|23.355352|16.967919|0.073408|0.059605|0.067164|0.066316|0.055685|0.047729|0.043254|0.046623|0.058251|0.063107|0.074028|0.073920|0.097980|0.214652|0.500000| |3.318985|2.926217|2.493190|2.142421|1.905224|1.905313|2.137533|2.485669|5.137103|2.758695|0.069736|2.456577|3.284620|5.344090|5.738202|5.632184|4.942617|5.668233|8.934099|17.765004|8.932316|46.884832|10.472014|8.043196|9.682242|4.979412|3.845914|3.102485|2.941988|3.358289|4.387245|39.687959|22.682434|0.098945|0.080828|0.104605|0.088571|0.074804|0.058067|0.048309|0.048302|0.057723|0.061290|0.064799|0.072464|0.116670|0.107485|0.124814|0.500000| |5.268811|4.554294|3.644698|2.922129|2.507323|2.511408|2.924708|3.640290|8.060959|4.041931|0.096919|3.392292|4.864857|7.081440|10.056908|8.884751|5.639481|4.972970|5.656193|8.958818|17.684242|27.729422|6.435251|5.704543|5.255588|3.087802|2.599649|2.229257|2.154863|2.402612|2.895558|26.856096|17.384271|0.165641|0.115645|0.166588|0.146509|0.108441|0.077475|0.061705|0.061832|0.077380|0.082843|0.085242|0.101463|0.236207|0.124019|0.107921|0.215616|0.500000| 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