Version2.2 2021-02-07T19:45:19Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 29-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cccc(c1)S(=O)(=O)c2csc3c2NC(=O)C[C@@H]3c4cc(c(cc4OC)OC)OC C64799367 RHF 6-31G(d) (6D,7F) Cc1cccc(c1)S(=O)(=O)c2csc3c2NC(=O)C[C@@H]3c4cc(c(cc4OC)OC)OC C01[X(C23H23N1O6S2)] 159 C1 534 COc1cc(OC)c(cc1[C@H]1CC(=O)Nc2c1scc2S(=O)(=O)c1cccc(c1)C)OC COc1cc(OC)c(cc1[C@H]1CC(=O)Nc2c1scc2S(=O)(=O)c1cccc(c1)C)OC COc1cc(OC)c(cc1OC)[C@H]2CC(=O)Nc3c2scc3[S](=O)(=O)c4cccc(C)c4 InChIKey=KJWJZRXRTKIIOB-MRXNPFEDSA-N InChI=1S/C23H23NO6S2/c1-13-6-5-7-14(8-13)32(26,27)20-12-31-23-16(10-21(25)24-22(20)23)15-9-18(29-3)19(30-4)11-17(15)28-2/h5-9,11-12,16H,10H2,1-4H3,(H,24,25)/t16-/m1/s1 InChI=1/C23H23NO6S2/c1-13-6-5-7-14(8-13)32(26,27)20-12-31-23-16(10-21(25)24-22(20)23)15-9-18(29-3)19(30-4)11-17(15)28-2/h5-9,11-12,16H,10H2,1-4H3,(H,24,25)/t16-/m1/s1/f/h24H Cc1cccc(c1)S(=O)(=O)c2csc3c2NC(=O)C[C@@H]3c4cc(c(cc4OC)OC)OC C01[X(C23H23N1O6S2)] 159 C01 534 COc1cc(OC)c(cc1[C@H]1CC(=O)Nc2c1scc2S(=O)(=O)c1cccc(c1)C)OC CO[C]1[CH][C]([C]([CH][C]1[C@H]1CC(=O)N[C]2=C1S[CH]=[C]2[S@@]([O])(=O)[C]1[CH][CH][CH][C]([CH]1)C)OC)OC CO[C]1[CH][C](OC)[C]([CH][C]1OC)[C@H]2CC(=O)Nc3c2scc3[S]([O])(=O)[C]4[CH][CH][CH][C](C)[CH]4 InChIKey=KJWJZRXRTKIIOB-MRXNPFEDSA-N InChI=1S/C23H23NO6S2/c1-13-6-5-7-14(8-13)32(26,27)20-12-31-23-16(10-21(25)24-22(20)23)15-9-18(29-3)19(30-4)11-17(15)28-2/h5-9,11-12,16H,10H2,1-4H3,(H,24,25)/t16-/m1/s1 InChI=1/C23H23NO6S2/c1-13-6-5-7-14(8-13)32(26,27)20-12-31-23-16(10-21(25)24-22(20)23)15-9-18(29-3)19(30-4)11-17(15)28-2/h5-9,11-12,16H,10H2,1-4H3,(H,24,25)/t16-/m1/s1/f/h24H 3678.5900124347 -2182.9032537 1-A 18374.3476 124 410 534 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.19924 -91.99538 -20.59529 -20.58759 -20.57598 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0.99999 0.00247 -0.00299 -0.00251 0.99989 -0.01469 0.00296 0.01470 0.99989 1 0.01251 0.00302 0.00284 0.26065 0.06284 0.05912 20.70 27.18 27.88 40.15 52.08 58.85 65.86 70.59 95.70 113.18 123.52 179.62 187.83 193.24 221.69 250.32 257.91 276.88 289.14 318.91 331.64 344.32 378.09 403.58 407.64 415.78 446.78 451.65 462.48 485.82 499.62 518.22 525.22 581.22 607.78 652.09 679.49 690.74 695.85 725.59 736.52 750.70 788.52 804.02 808.28 822.78 842.42 873.51 926.72 941.46 972.58 985.87 1004.22 1049.61 1071.23 1090.58 1103.92 1107.51 1118.61 1163.37 1178.14 1188.21 1286.78 1323.07 1335.74 1349.06 1359.34 1367.26 1382.76 1453.03 1462.48 1494.88 1522.89 1524.86 1554.74 1582.76 1595.92 1617.36 1624.10 1683.86 1694.24 1703.39 1711.04 1728.55 1743.44 1772.54 1782.19 1803.88 1815.70 1822.98 1860.38 1860.77 1861.69 1891.47 1911.15 1912.31 1915.74 1927.48 1935.87 1946.55 1982.43 1991.94 2013.20 2055.38 2057.85 2065.74 2101.42 2116.73 2159.32 2161.91 2187.03 2242.22 2258.58 2273.34 2321.97 2344.96 2346.71 2352.73 2355.45 2359.19 2368.28 2375.69 2376.37 2378.41 2384.24 2387.62 2388.35 2389.77 2392.28 2471.11 2560.84 2577.96 2586.71 2600.31 2620.13 2872.67 4607.74 4609.43 4615.39 4616.19 4618.57 4693.47 4695.36 4696.25 4704.26 4707.32 4731.24 4784.51 4786.81 4791.04 4794.85 4832.86 4872.24 4891.16 4924.51 4927.68 4951.90 4978.46 5518.74 0.461491 0.490325 0.491269 0.397447 -2182.441763 -2182.412929 -2182.411985 -2182.505807 3.146805D-04 MUNgauss RevisionA2.1 retrievium 07-Feb-2021 DUDE Cc1cccc(c1)S(=O)(=O)c2csc3c2NC(=O)C[C@@H]3c4cc(c(cc4OC)OC)OC C64799367 RHF 6-31G(d) (6D,10F) C1 473.096681 |X|Y|Z| 50.582028 39.019301 119.554495 61.794128 22 6 7 16 19 1 2 |36.858105| |12.606946|36.858105| |7.548927|13.660612|36.858105| |5.009300|7.866422|13.789562|36.858105| |4.411258|6.785249|7.936812|13.734716|36.858105| |5.013436|7.922300|6.948614|8.004997|13.780583|36.858105| |7.547152|13.763907|7.990459|6.877588|7.875768|13.702590|36.858105| |3.630392|4.732564|4.220726|4.741343|6.967011|10.750616|6.979371|388.023441| |3.633744|4.411121|3.710313|3.853361|4.984999|7.321657|6.444400|94.414175|73.516695| |3.003554|3.820197|3.699466|4.419789|6.492397|7.321101|4.950352|94.085456|13.546324|73.516695| |3.246070|4.003050|3.618501|3.959749|5.245022|6.767115|5.365310|76.982735|13.153299|13.165122|36.858105| |3.164006|3.670855|3.204706|3.311796|4.045595|5.167429|4.771826|49.676877|11.581551|8.999914|14.133830|36.858105| |2.655787|2.974989|2.708496|2.800975|3.254704|3.766673|3.542170|31.913460|7.328114|6.713101|7.489774|11.126625|388.023441| |2.563759|2.982571|2.849849|3.098929|3.694388|4.021144|3.507282|33.834391|6.959311|7.709212|8.213446|7.698111|78.095796|36.858105| |2.820241|3.430432|3.301716|3.736729|4.787304|5.255399|4.198436|47.553422|8.616795|10.927393|13.205822|8.208383|53.091345|14.161034|36.858105| |2.634544|3.243726|3.300277|3.953517|5.125361|4.966226|3.811234|41.306145|7.363700|11.410894|7.564323|5.222328|34.764239|7.951271|13.681601|53.358707| |2.326678|2.782822|2.898529|3.425652|4.082526|3.800613|3.106758|29.189597|5.676661|7.958230|5.063420|4.029953|29.755954|6.711933|7.885510|18.900819|36.858105| |2.141958|2.544096|2.709106|3.242017|3.764149|3.373173|2.777662|25.285558|5.032527|7.198951|4.005386|3.271725|23.635180|4.742496|5.437636|11.573738|15.949955|73.516695| |2.242575|2.607037|2.669401|3.011837|3.420221|3.308369|2.862206|24.850792|5.084792|6.287893|4.561175|3.986669|33.112485|7.771142|6.884756|10.633562|12.552639|14.151865|36.858105| |2.214670|2.527893|2.490858|2.719329|3.112883|3.199738|2.837766|25.358444|5.363315|6.158622|5.071034|4.802613|46.846871|12.644879|7.612433|8.946256|7.385618|9.340772|12.310418|36.858105| |2.177400|2.437671|2.391700|2.554035|2.840183|2.928854|2.685390|22.393610|4.875010|5.310946|4.336251|4.365244|44.908697|8.970693|5.786091|6.789250|5.521734|7.588370|8.957906|17.612344|0.500000| |1.916229|2.154099|2.120568|2.306558|2.626643|2.699672|2.409618|22.027671|4.820691|5.549015|4.124473|3.995084|37.203790|7.482446|5.541113|7.008116|5.782865|8.291894|7.450847|12.477563|0.249885|36.858105| |1.867818|2.104112|2.056214|2.244427|2.599302|2.706005|2.389590|23.185633|5.134352|6.006067|4.249071|4.072086|35.040553|6.457875|5.421197|6.878682|5.178076|7.760528|5.468196|7.428584|0.158082|13.650143|36.858105| |1.654451|1.838291|1.800910|1.951628|2.223916|2.300487|2.061372|19.429648|4.438214|5.096405|3.329593|3.248407|26.797502|4.416900|3.935548|5.188307|3.948906|6.386292|4.074956|4.962408|0.117521|7.840154|13.832727|36.858105| 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|1.543241|1.672753|1.675159|1.776164|1.901238|1.901601|1.776826|14.308999|3.255033|3.567114|2.420947|2.421316|21.205334|3.423471|2.876195|3.860121|3.286889|5.419554|4.222853|4.608078|0.143707|5.248855|3.991296|3.790015|4.532644|6.751948|7.966764|24.214735|36.858105| |1.382594|1.506942|1.486324|1.591273|1.761627|1.798993|1.649691|14.566339|3.408712|3.796027|2.372230|2.354253|19.096905|2.958466|2.684641|3.619804|2.826622|4.823468|2.973100|3.361031|0.086974|4.599998|5.308873|8.178203|14.181382|7.911439|5.197099|7.024549|3.737330|73.516695| |1.279690|1.383677|1.370137|1.458662|1.592999|1.616592|1.497126|12.815786|3.012282|3.316510|2.062670|2.056655|16.668646|2.549113|2.315351|3.137778|2.477975|4.282056|2.646223|2.919302|0.078014|3.785808|3.999318|5.251012|8.024587|6.756460|4.522143|6.636186|3.817355|24.242935|36.858105| |1.583977|1.754092|1.712283|1.852091|2.114675|2.199019|1.972961|18.857587|4.401587|5.027036|3.093277|3.014765|23.449766|3.673738|3.466673|4.603538|3.367687|5.604260|3.300595|3.822658|0.092480|5.161238|7.874793|14.112239|8.156867|5.282594|4.610487|6.170557|3.008563|13.080316|4.781865|73.516695| |1.687857|1.884184|1.827332|1.985526|2.306818|2.429231|2.152931|21.676310|5.091804|5.901890|3.479858|3.331668|24.394541|3.779052|3.765315|4.967830|3.433361|5.686378|3.203706|3.651554|0.087082|4.511119|6.736986|8.031978|5.250869|3.988970|3.799796|5.347494|2.592716|8.500009|3.543024|24.234566|36.858105| |17.550991|8.845770|6.707816|4.595833|3.963401|4.306760|5.890730|22.934166|5.801669|4.912994|2.828639|2.736998|16.538674|2.267110|2.492378|3.231807|2.118543|3.521788|2.026697|1.989058|0.054180|1.747317|1.714107|1.534427|1.414448|1.431281|1.576429|2.801009|1.426821|2.303997|1.203392|2.630160|1.577556|0.500000| |17.587212|8.838738|5.566458|4.163097|3.946918|4.743681|7.246214|26.157015|6.893482|5.282748|3.321831|3.356150|19.718511|2.585819|2.813000|3.490989|2.249986|3.655081|2.185630|2.207022|0.060416|1.922180|1.885486|1.672851|1.532309|1.549978|1.717482|3.040422|1.535813|2.481129|1.289115|2.857787|1.718561|0.301930|0.500000| |17.548835|8.843890|6.719436|4.591415|3.954629|4.296119|5.871855|22.885539|5.608306|4.821862|3.027404|2.985872|18.508649|2.516318|2.709558|3.450640|2.284171|3.736412|2.244152|2.207790|0.061143|1.897441|1.824834|1.616416|1.497988|1.535385|1.713355|3.085919|1.565908|2.419633|1.266741|2.730547|1.619222|0.302116|0.301757|0.500000| |7.025133|8.912402|17.698774|8.957691|5.651898|4.989688|5.670308|24.234691|5.480780|5.468473|3.027156|2.749323|17.068877|2.511717|2.830390|3.878323|2.583996|4.358468|2.419741|2.250787|0.060761|1.934984|1.866582|1.651970|1.526836|1.561632|1.742275|3.127944|1.583243|2.464692|1.288013|2.793431|1.662597|0.190663|0.140689|0.191563|0.500000| |4.091207|5.616747|8.929573|17.728224|8.925562|5.675820|4.955301|27.826205|5.749051|6.879061|3.396758|2.873062|17.905313|2.831183|3.350212|5.010217|3.335962|5.812016|2.917578|2.570262|0.067205|2.203201|2.134285|1.872741|1.715486|1.748600|1.959758|3.484012|1.742927|2.750470|1.426354|3.157579|1.888759|0.108368|0.095873|0.108259|0.216257|0.500000| |3.534188|4.910637|5.643050|8.884138|17.771299|8.909969|5.619898|47.142444|8.183450|13.283539|5.135717|3.845343|22.597724|3.777238|5.031937|8.138885|4.693236|7.924316|3.678505|3.248317|0.080498|2.774530|2.773227|2.369310|2.092939|2.091423|2.359758|4.047035|1.968080|3.307003|1.673421|4.010545|2.472703|0.090382|0.090019|0.090097|0.124218|0.214304|0.500000| |6.964892|8.912983|5.660002|4.956985|5.632507|8.925164|17.744350|47.662747|13.151895|8.148735|5.369942|5.205137|26.380711|3.453908|4.009678|4.757027|2.863610|4.529030|2.690988|2.759238|0.073038|2.374085|2.376145|2.059799|1.834231|1.831254|2.047249|3.538580|1.745056|2.931962|1.494289|3.526397|2.173871|0.152234|0.221370|0.151198|0.124267|0.107608|0.124099|0.500000| |3.295213|3.700147|3.118830|3.120611|3.719736|4.873043|4.854965|45.382259|12.750363|8.078753|8.813809|17.802294|55.283184|5.407167|5.682665|5.603587|3.304092|4.953716|3.261068|3.812302|0.099442|3.318919|3.422431|2.858515|2.451288|2.410469|2.726492|4.530735|2.165612|3.824161|1.896662|4.840412|3.023587|0.079166|0.100539|0.085127|0.074754|0.074868|0.096168|0.159393|0.500000| |2.620659|3.261724|3.350572|4.124318|5.583813|5.250542|3.863445|45.472766|7.825765|14.905949|6.894296|4.715675|29.469378|5.859198|9.203845|25.963750|9.367072|13.767582|5.686579|4.959213|0.110286|4.267139|4.442846|3.535591|2.950391|2.895776|3.345328|5.421402|2.514282|4.478643|2.184132|5.821989|3.652746|0.066443|0.070634|0.068987|0.079851|0.107085|0.196537|0.097506|0.107834|0.500000| |2.007273|2.295948|2.370287|2.656283|2.942284|2.814757|2.475632|20.969270|4.406169|5.399028|3.650271|3.282359|27.128732|5.600401|5.026842|7.831346|9.014881|13.415734|17.656247|8.720746|0.206075|7.056155|5.112827|4.052473|3.912412|4.604433|6.377448|12.115157|4.917822|5.543678|2.825756|5.773289|3.051454|0.050970|0.054280|0.056034|0.060687|0.072873|0.088180|0.064946|0.077038|0.128561|0.500000| |2.425047|2.827565|2.926462|3.283412|3.631292|3.466204|3.045268|24.582432|5.032620|6.023454|4.438203|3.923750|32.051758|6.870162|6.276318|9.213974|9.069552|11.608926|17.510150|8.826092|0.226348|5.507605|4.273536|3.344537|3.120154|3.510221|4.642719|8.936669|3.842655|4.563668|2.333457|4.981679|2.754406|0.060359|0.064986|0.068344|0.073930|0.088424|0.105716|0.078480|0.090109|0.141846|0.302034|0.500000| |2.017003|2.300394|2.229208|2.449042|2.907949|3.082029|2.670059|27.816693|6.067132|7.270147|5.262573|4.874169|39.301331|7.382380|6.727848|8.139555|5.491675|8.018061|5.293555|6.929677|0.144538|8.966054|17.786586|8.995119|5.665727|4.988005|5.690677|7.605700|3.335674|7.619715|3.338787|12.634462|7.561968|0.051252|0.056742|0.054168|0.055536|0.063917|0.086598|0.073978|0.110989|0.147952|0.129448|0.117738|0.500000| |1.439423|1.565275|1.555635|1.659735|1.809691|1.828177|1.689795|14.290408|3.288529|3.641906|2.389305|2.383353|20.357847|3.243079|2.797793|3.767885|3.107047|5.217976|3.609318|4.095770|0.113194|5.640147|4.990452|5.646638|8.973020|17.818424|8.907526|12.671828|7.601413|12.691058|7.594399|7.598742|3.334131|0.037222|0.040093|0.039941|0.040552|0.045052|0.052660|0.046519|0.059616|0.070061|0.111649|0.086679|0.108252|0.500000| |1.479980|1.590976|1.579349|1.660613|1.777511|1.797341|1.693571|13.623988|3.144533|3.375378|2.298833|2.342142|20.636080|3.182925|2.668693|3.511211|2.892516|4.759162|3.586445|4.080978|0.127043|4.762217|3.806066|3.743686|4.602441|6.752626|7.004226|16.437167|17.559302|6.934117|4.102212|5.347611|2.564054|0.038062|0.041182|0.041657|0.041499|0.045049|0.050811|0.046622|0.058838|0.064196|0.110477|0.091508|0.088488|0.227852|0.500000| |1.464916|1.591658|1.605741|1.713925|1.832876|1.815596|1.686313|13.662086|3.102087|3.458793|2.267617|2.233089|18.955914|3.096077|2.688840|3.709606|3.202352|5.458454|3.947949|4.072506|0.119702|4.744988|3.797888|3.740916|4.603477|6.754141|6.984157|16.438788|17.561961|6.941077|4.117208|5.345278|2.567555|0.037844|0.040354|0.041159|0.042253|0.047073|0.053166|0.045813|0.055718|0.068072|0.131870|0.098536|0.088261|0.228836|0.298769|0.500000| |1.556883|1.679298|1.688441|1.780301|1.882294|1.873479|1.764969|13.831623|3.146856|3.420540|2.324167|2.327666|20.235099|3.229249|2.737303|3.676104|3.125628|5.167567|4.048900|4.247427|0.137324|4.410048|3.412157|3.180918|3.627572|4.916478|5.860481|17.009974|17.642131|5.483796|3.149851|4.628644|2.305489|0.039955|0.042884|0.044225|0.044601|0.048690|0.053751|0.047988|0.058112|0.066498|0.130065|0.107490|0.082130|0.147815|0.300116|0.300201|0.500000| |1.269419|1.375882|1.372878|1.467845|1.596289|1.603335|1.480382|12.574380|2.928743|3.272501|2.014415|1.985040|16.014609|2.500948|2.286134|3.155459|2.546006|4.469047|2.727010|2.919794|0.078078|3.738876|3.809296|4.759767|7.042184|6.751970|4.589489|6.930746|4.106488|16.442770|17.552377|7.509843|3.243261|0.033196|0.035338|0.034992|0.035942|0.040116|0.046775|0.040768|0.050639|0.060943|0.082850|0.066677|0.088458|0.227601|0.118797|0.130166|0.093518|0.500000| |1.276411|1.372257|1.353254|1.430634|1.555371|1.586489|1.481541|12.507616|2.955898|3.192156|2.029602|2.053796|16.932471|2.537128|2.266045|3.021021|2.374719|4.049671|2.591413|2.913062|0.079774|3.733031|3.800860|4.745076|7.024361|6.747644|4.583132|6.920144|4.109671|16.440160|17.550304|7.488070|3.224177|0.033273|0.035810|0.035223|0.035401|0.038757|0.045031|0.041230|0.052786|0.057937|0.076482|0.064200|0.088313|0.228230|0.129773|0.119571|0.093554|0.298735|0.500000| |1.209633|1.303221|1.289667|1.369907|1.492403|1.515330|1.407629|12.009238|2.847078|3.117154|1.901885|1.896977|15.088356|2.275010|2.100622|2.852286|2.223642|3.875601|2.329629|2.538388|0.067782|3.179537|3.421888|4.415264|5.892729|4.920982|3.622761|5.478984|3.149436|17.034496|17.648494|7.761178|3.338990|0.031730|0.033886|0.033191|0.033748|0.037249|0.043512|0.039106|0.049089|0.055837|0.068408|0.057725|0.082276|0.147713|0.093397|0.093689|0.074562|0.300051|0.300079|0.500000| |1.793968|1.999452|1.911026|2.058315|2.406358|2.595704|2.314884|23.778207|5.697318|6.262364|3.926982|3.882073|28.266423|4.166270|4.102097|5.106566|3.402656|5.467957|3.225020|3.816995|0.091430|4.569237|6.723559|7.012159|4.729488|3.778472|3.735614|5.322034|2.555170|7.465460|3.218644|16.431190|17.548685|0.046304|0.051185|0.047656|0.048040|0.053747|0.070661|0.065818|0.098098|0.103034|0.083256|0.077975|0.228752|0.087876|0.070683|0.068891|0.063632|0.081511|0.084198|0.083829|0.500000| |1.764358|1.996772|1.955074|2.158468|2.542020|2.642102|2.289891|23.830404|5.417931|6.787827|3.763387|3.429793|24.382188|3.987856|4.173748|5.779307|3.953742|6.631820|3.499268|3.833879|0.089114|4.597296|6.749240|7.083422|4.785502|3.818692|3.769518|5.365978|2.574878|7.543886|3.251855|16.436753|17.552968|0.045826|0.049528|0.046866|0.049158|0.057200|0.077190|0.063398|0.085107|0.121375|0.091950|0.082544|0.225505|0.088755|0.069302|0.071358|0.064069|0.085617|0.081835|0.084601|0.298957|0.500000| |1.578712|1.748238|1.696119|1.833314|2.109316|2.215589|1.983244|19.502300|4.686776|5.324192|3.004069|2.898783|20.801439|3.128987|3.153492|4.206198|2.919490|4.947554|2.722714|3.025564|0.074015|3.613585|4.909396|5.888411|4.407735|3.411572|3.187432|4.628836|2.306121|7.740947|3.334027|17.023490|17.645088|0.041293|0.044710|0.041991|0.043102|0.048629|0.062587|0.055797|0.075004|0.087410|0.072842|0.066372|0.147278|0.082115|0.063831|0.063942|0.057444|0.084340|0.083819|0.090514|0.300125|0.299957|0.500000| 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