Version2.1 2021-01-18T02:32:11Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 24-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(ccc1NC(=O)c2cc(ccc2Cl)S(=O)(=O)Nc3cc4c(cc3C#N)OCO4)Cl C01421126 RHF 6-31G(d) (6D,7F) c1cc(ccc1NC(=O)c2cc(ccc2Cl)S(=O)(=O)Nc3cc4c(cc3C#N)OCO4)Cl C01[X(C21H13Cl2N3O5S1)] 129 C1 518 N#Cc1cc2OCOc2cc1NS(=O)(=O)c1ccc(c(c1)C(=O)Nc1ccc(cc1)Cl)Cl N#Cc1cc2OCOc2cc1NS(=O)(=O)c1ccc(c(c1)C(=O)Nc1ccc(cc1)Cl)Cl Clc1ccc(NC(=O)c2cc(ccc2Cl)[S](=O)(=O)Nc3cc4OCOc4cc3C#N)cc1 InChIKey=VFQLTHJGCVWUIG-UHFFFAOYSA-N InChI=1S/C21H13Cl2N3O5S/c22-13-1-3-14(4-2-13)25-21(27)16-8-15(5-6-17(16)23)32(28,29)26-18-9-20-19(30-11-31-20)7-12(18)10-24/h1-9,26H,11H2,(H,25,27) InChI=1/C21H13Cl2N3O5S/c22-13-1-3-14(4-2-13)25-21(27)16-8-15(5-6-17(16)23)32(28,29)26-18-9-20-19(30-11-31-20)7-12(18)10-24/h1-9,26H,11H2,(H,25,27)/f/h25H c1cc(ccc1NC(=O)c2cc(ccc2Cl)S(=O)(=O)Nc3cc4c(cc3C#N)OCO4)Cl C01[X(C21H13Cl2N3O5S1)] 129 C01 518 N#Cc1cc2OCOc2cc1NS(=O)(=O)c1ccc(c(c1)C(=O)Nc1ccc(cc1)Cl)Cl N#C[C]1[CH][C]2[C]([CH][C]1NS(=O)(=O)[C]1[CH][CH][C]([C]([CH]1)C(=O)N[C]1[CH][CH][C]([CH][CH]1)Cl)Cl)OCO2 Cl[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C]2[CH][C]([CH][CH][C]2Cl)[S](=O)(=O)N[C]3[CH][C]4OCO[C]4[CH][C]3C#N InChIKey=VFQLTHJGCVWUIG-UHFFFAOYSA-N InChI=1S/C21H13Cl2N3O5S/c22-13-1-3-14(4-2-13)25-21(27)16-8-15(5-6-17(16)23)32(28,29)26-18-9-20-19(30-11-31-20)7-12(18)10-24/h1-9,26H,11H2,(H,25,27) InChI=1/C21H13Cl2N3O5S/c22-13-1-3-14(4-2-13)25-21(27)16-8-15(5-6-17(16)23)32(28,29)26-18-9-20-19(30-11-31-20)7-12(18)10-24/h1-9,26H,11H2,(H,25,27)/f/h25H 3591.5067374724 -2656.8592023 1-A 20549.5396 125 393 518 |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| -104.84647 -104.81926 -92.23783 -20.64825 -20.64463 -20.58074 -20.57770 -20.54819 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 10052.8031 32614.7206 35729.4130 0.99998 -0.00499 -0.00371 0.00505 0.99987 0.01506 0.00363 -0.01507 0.99988 1 0.00862 0.00266 0.00242 0.17953 0.05534 0.05051 24.53 27.06 33.50 44.24 61.10 71.69 87.76 95.23 112.77 130.10 163.95 175.73 201.94 213.47 233.39 257.41 280.02 306.33 354.46 399.49 409.24 417.78 434.76 459.55 512.59 544.75 552.60 571.12 603.61 615.45 620.67 661.55 662.55 667.73 688.65 714.64 743.59 750.82 803.76 823.03 835.25 836.80 915.94 961.61 974.46 997.25 1003.61 1027.75 1046.40 1073.34 1089.33 1109.78 1130.78 1146.17 1158.82 1173.80 1235.71 1243.80 1262.26 1330.25 1349.51 1352.13 1371.09 1378.74 1388.97 1421.44 1445.93 1458.07 1516.94 1562.05 1595.63 1596.01 1602.32 1618.36 1658.55 1692.24 1696.84 1727.31 1732.34 1742.93 1779.22 1788.25 1812.47 1828.39 1833.14 1840.60 1847.83 1877.25 1888.30 1893.75 1920.56 1962.27 1969.52 2027.66 2052.65 2099.36 2123.25 2170.67 2214.76 2244.08 2256.99 2303.16 2316.80 2364.17 2405.11 2412.54 2466.97 2483.56 2532.75 2582.27 2592.13 2594.52 2600.52 2613.60 2836.48 3725.11 4716.91 4816.89 4853.18 4888.93 4892.99 4894.63 4901.73 4917.86 4926.80 4956.31 4988.31 5486.17 5523.27 0.337294 0.363175 0.364120 0.276625 -2656.521909 -2656.496027 -2656.495083 -2656.582578 2.934597D-04 MUNgauss RevisionA2.0 retrievium 18-Jan-2021 DUDE c1cc(ccc1NC(=O)c2cc(ccc2Cl)S(=O)(=O)Nc3cc4c(cc3C#N)OCO4)Cl C01421126 RHF 6-31G(d) (6D,10F) C1 488.995298 |X|Y|Z| 59.371299 43.919783 122.864044 68.425899 25 6 7 8 16 20 2 2 1 |36.858105| |13.745295|36.858105| |7.936603|13.807245|36.858105| |6.853877|7.950782|13.778301|36.858105| |7.932912|6.906354|7.982182|13.800216|36.858105| |13.707769|7.938054|6.870384|7.903607|13.682462|36.858105| |7.707554|5.121629|4.556488|5.194999|7.984742|13.508189|53.358707| |6.291706|4.321149|3.684048|3.898586|5.165444|7.651611|19.111331|36.858105| |6.575927|4.492462|3.618132|3.599545|4.438447|6.503207|11.417130|15.944774|73.516695| |4.222089|3.239497|2.915571|3.144653|4.018069|5.051582|10.818228|12.590099|14.326248|36.858105| |3.660274|2.925004|2.712118|2.974021|3.757866|4.414110|8.711987|7.631170|9.958944|13.762057|36.858105| |2.894971|2.414362|2.277812|2.484424|3.017840|3.369516|6.041077|5.038139|7.334000|7.917835|13.739783|36.858105| |2.614534|2.205049|2.074314|2.235044|2.664381|2.968460|5.176949|4.420967|6.739859|6.811261|7.913863|13.778061|36.858105| |2.796697|2.329527|2.159722|2.303016|2.750400|3.139520|5.530915|4.986623|7.722658|7.878425|6.887495|7.985203|13.764912|36.858105| |3.468314|2.778227|2.519992|2.678623|3.279268|3.935220|7.373343|7.467435|10.999120|13.665902|7.983265|6.923088|7.943939|13.769349|36.858105| |3.460664|2.810244|2.510771|2.599508|3.087182|3.715679|6.357254|6.118227|10.580207|6.984361|4.765556|4.249526|4.795878|7.123010|10.996544|448.794386| |2.471031|2.134671|2.059295|2.254468|2.662430|2.838009|4.732393|3.653721|5.573458|4.733455|6.984438|10.768532|6.958623|4.737876|4.214743|24.467311|388.023441| |2.118052|1.858739|1.794421|1.940791|2.241714|2.375708|3.854966|3.011467|4.756065|3.820463|4.951726|7.373718|6.551974|4.441367|3.702358|22.415515|95.024967|73.516695| |2.566893|2.225986|2.140580|2.325777|2.723552|2.912400|4.741824|3.624325|5.637075|4.367219|6.348700|7.327205|5.011131|3.856535|3.691958|22.285016|95.063880|13.552382|73.516695| |2.428538|2.129197|2.109507|2.370821|2.808011|2.860373|4.678285|3.368444|5.053613|4.130139|5.625567|6.966363|5.227218|3.968749|3.670399|22.350581|81.916162|13.629921|13.941088|53.358707| |2.260388|1.999920|1.998205|2.255234|2.651431|2.660045|4.304427|3.077846|4.641624|3.757023|4.658397|5.710801|4.997664|3.932221|3.541279|22.175105|50.020632|11.053670|8.958136|18.333493|36.858105| |1.950763|1.748857|1.743807|1.936584|2.222674|2.236537|3.535105|2.579928|4.009689|3.102824|3.678738|4.573171|4.403296|3.505938|3.056384|19.805329|40.423825|10.993775|7.480436|10.696138|13.604808|36.858105| |1.820209|1.646831|1.651433|1.832650|2.081577|2.075170|3.232036|2.345500|3.679041|2.765312|3.115297|3.699837|3.759886|3.189738|2.797389|18.836448|29.335274|7.894069|5.791449|7.104150|8.087772|13.953876|36.858105| |1.893745|1.717200|1.736423|1.946813|2.216889|2.180070|3.380609|2.408345|3.750423|2.797872|3.058010|3.469739|3.531721|3.148563|2.837561|19.507754|25.610062|6.462451|5.212730|6.228844|6.929641|7.882736|13.729246|36.858105| |2.157096|1.940551|1.974551|2.254831|2.617720|2.543487|3.990369|2.770504|4.217956|3.211942|3.508598|3.842875|3.773275|3.412109|3.179972|21.593580|27.262752|6.414965|5.587571|6.937654|7.789388|6.707544|7.945128|14.028163|36.858105| |2.410053|2.132553|2.156563|2.481565|2.954452|2.898492|4.689867|3.234652|4.800022|3.857441|4.494862|4.987467|4.523081|3.876807|3.641495|23.382858|36.359398|7.910953|7.184083|10.637037|13.691857|7.863900|7.004108|8.089051|13.517563|36.858105| |2.895426|2.523810|2.573557|3.054370|3.797207|3.649611|6.040250|3.908560|5.581659|4.515602|5.210091|5.098174|4.354245|3.923560|3.985886|25.498521|34.161258|6.909340|7.272503|9.188725|7.790801|5.102090|4.580419|5.188208|7.765976|13.232000|36.858105| |3.426686|2.948040|3.037784|3.735137|4.900604|4.557795|7.602187|4.509656|6.262780|4.869710|5.397882|4.737357|3.977632|3.749879|4.064596|26.503678|30.373359|6.062274|6.921729|7.372680|5.490150|3.956692|3.597645|3.995403|5.456131|7.393648|16.753477|53.358707| |1.704249|1.562945|1.583337|1.758860|1.968412|1.931727|2.939721|2.104133|3.335579|2.395027|2.547839|2.837893|2.951821|2.722301|2.468002|17.601376|20.640910|5.314863|4.338865|4.721302|4.668856|5.392572|8.536088|14.104969|7.787890|5.203730|3.896285|4.368320|73.516695| |1.558410|1.433694|1.444822|1.587542|1.762365|1.744129|2.643479|1.917769|3.077020|2.185299|2.345075|2.655821|2.781538|2.526846|2.258507|16.100501|19.924201|5.348988|4.202072|4.424896|4.212986|5.354568|8.578558|8.582850|5.360823|4.221646|3.240209|3.712232|24.013568|36.858105| |1.618924|1.478624|1.481290|1.625871|1.818442|1.815684|2.783946|2.037254|3.255466|2.363020|2.604186|3.048347|3.174634|2.766932|2.425889|16.811553|23.906133|6.676812|4.902832|5.345855|5.223795|7.823915|14.190420|8.565486|5.425521|4.708407|3.474014|3.916941|14.916495|13.477408|73.516695| |4.755632|7.025740|10.917312|7.026653|4.769720|4.216744|4.375850|2.762858|4.906883|2.301897|2.177310|1.888675|1.743475|1.804293|2.051362|16.575542|12.419590|2.755433|3.228860|2.440650|1.712654|1.521785|1.453842|1.525356|1.708866|1.834223|2.129349|3.320262|2.506365|1.295885|2.347541|448.794386| |17.832135|8.943881|5.660799|4.951009|5.645274|8.903671|9.497515|6.871768|15.137015|4.455372|3.739238|2.953432|2.698471|2.933325|3.698040|30.288528|17.618281|3.803813|4.577620|3.224673|2.196751|1.913100|1.780740|1.836459|2.068397|2.308057|2.715271|4.262159|2.945283|1.525802|2.829250|31.587786|0.500000| |8.939222|17.745866|8.943254|5.656313|4.971531|5.651176|5.641439|3.748197|7.230847|2.891025|2.615429|2.198092|2.031617|2.151977|2.538586|20.977342|13.910180|3.066764|3.634346|2.627034|1.815669|1.607875|1.518317|1.574685|1.758266|1.916561|2.222439|3.457356|2.567040|1.334021|2.444073|53.701339|0.216195|0.500000| |4.944404|5.653853|8.919375|17.747475|8.931864|5.631837|5.738858|3.282028|5.373743|2.774595|2.679515|2.294897|2.074466|2.115915|2.407879|18.700751|15.131512|3.282629|3.888464|3.102172|2.190890|1.891507|1.803240|1.926544|2.230380|2.425465|2.963038|4.878163|3.111301|1.576488|2.852574|53.634868|0.107530|0.124356|0.500000| |5.641825|4.969100|5.670986|8.959905|17.714787|8.897414|10.043611|4.840633|7.099088|4.067892|3.942504|3.206919|2.804426|2.846180|3.328381|24.426385|20.358410|4.246590|5.128631|4.267453|2.992127|2.459173|2.303185|2.483939|3.004772|3.430895|4.631693|8.709318|3.873832|1.926872|3.530802|31.615131|0.124029|0.107835|0.216089|0.500000| |5.737597|4.289618|4.095530|4.939045|7.685775|9.332717|25.989174|9.458992|10.861095|7.756802|6.932061|4.858673|4.072228|4.220509|5.392157|35.443261|27.169553|5.431285|6.623154|5.388347|3.677127|2.924012|2.662650|2.820630|3.431420|4.146840|5.745588|10.727752|4.282047|2.135557|4.003123|24.024758|0.142837|0.098049|0.116882|0.236753|0.500000| |3.903317|3.124004|2.918545|3.232213|4.122060|4.790543|9.176424|7.123775|9.494427|8.945847|17.741324|8.920458|5.642001|4.961686|5.665802|31.494777|47.513144|8.107166|12.735395|7.773531|4.452463|3.480891|2.929033|2.873082|3.309051|4.278110|5.148966|7.625661|4.268881|2.216844|4.367859|18.634147|0.108370|0.076803|0.080619|0.120313|0.202682|0.500000| |2.280419|1.963375|1.863847|2.001483|2.340226|2.553074|4.282723|3.540092|5.572907|4.923404|5.638891|8.924135|17.762693|8.905865|5.647511|31.772832|47.114794|13.523528|8.267286|6.846939|5.021239|4.824184|4.108802|3.688300|3.737844|4.329243|3.902619|4.731378|5.524138|3.013329|6.280053|12.786025|0.065098|0.050655|0.052203|0.068549|0.093367|0.124209|0.500000| |2.504457|2.125872|1.977624|2.090642|2.446637|2.753052|4.649200|4.072915|6.614199|5.629681|4.962983|5.665346|8.915854|17.760320|8.952008|54.881722|27.795982|6.909418|5.760459|4.602514|3.460458|3.227836|3.040216|3.012434|3.173833|3.436180|3.384347|4.376044|4.764235|2.510505|4.821942|13.468328|0.073079|0.055141|0.053762|0.069992|0.097580|0.107730|0.214132|0.500000| |2.617174|2.295992|2.296171|2.617573|3.128752|3.133938|5.085953|3.526401|5.235831|4.147252|5.655793|6.104920|4.500990|3.623285|3.527750|21.819651|60.877712|10.165816|13.663393|25.926067|9.193427|5.863639|4.354759|4.060854|4.714655|7.140619|7.342962|8.523267|5.613558|2.916589|6.024118|15.543403|0.069930|0.057285|0.070036|0.098545|0.121458|0.174589|0.115997|0.085663|0.500000| |1.848403|1.662150|1.648657|1.811555|2.060972|2.090583|3.281240|2.427952|3.828186|2.906962|3.472953|4.382027|4.212399|3.305324|2.862652|18.607992|42.022941|12.989230|7.850923|9.780343|8.843540|17.793791|8.903111|5.611356|4.871334|5.610975|4.143978|4.617242|7.749561|4.643468|12.215514|11.620309|0.050712|0.042730|0.049049|0.062489|0.074032|0.092102|0.132447|0.085053|0.149226|0.500000| |2.191683|1.985497|2.039382|2.346808|2.712134|2.592181|4.001239|2.729871|4.167958|3.074381|3.236331|3.395387|3.354836|3.175178|3.052042|21.460507|23.252245|5.423157|4.939022|5.632882|5.574077|4.869028|5.635669|8.935349|17.763581|8.786056|7.103886|7.425150|12.160071|4.640509|7.775493|14.193133|0.057897|0.049823|0.064992|0.087188|0.095695|0.085289|0.090614|0.082948|0.111171|0.106194|0.500000| |1.470671|1.363997|1.382248|1.517920|1.669511|1.639131|2.454272|1.768058|2.851605|1.984111|2.129943|2.375181|2.442104|2.229877|2.026177|14.571661|18.070736|4.804837|3.903035|4.029796|3.710421|4.579674|6.561600|6.560883|4.576292|3.713149|2.942280|3.425704|16.550674|17.635298|16.561288|10.031481|0.039874|0.035323|0.042144|0.050664|0.054868|0.056720|0.072652|0.061274|0.075198|0.114310|0.113933|0.500000| |1.496474|1.377290|1.381023|1.506052|1.666150|1.661394|2.515058|1.843586|2.982402|2.100530|2.220907|2.514184|2.697057|2.491266|2.208521|15.973253|18.438886|5.009212|3.904578|3.938354|3.620721|4.462821|6.393248|6.389053|4.464457|3.627358|2.890041|3.376498|16.571748|17.670269|16.570271|9.971557|0.040922|0.035756|0.041406|0.050159|0.055921|0.057828|0.081937|0.070146|0.072297|0.111800|0.111672|0.297004|0.500000| 2653.993486 -13450.466184 4803.390682 -255.284208 -6248.366225 3591.506996 -2656.859229 2.001080 408B000000000001 4540641821BC4041 44C0C8CCEF58522E 4202287F7C800000 B7D399AAD7874901 441307435E67E4E1