Version2.1 2021-01-07T03:15:00Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 12-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOC(=O)c1c(c(c(s1)N)C#N)COC(=O)Cc2csc(n2)c3ccc(c(c3)OC)OC C10417837 RHF 6-31G(d) (6D,7F) CCOC(=O)c1c(c(c(s1)N)C#N)COC(=O)Cc2csc(n2)c3ccc(c(c3)OC)OC C01[X(C22H21N3O6S2)] 156 C1 545 CCOC(=O)c1sc(c(c1COC(=O)Cc1csc(n1)c1ccc(c(c1)OC)OC)C#N)N CCOC(=O)c1sc(c(c1COC(=O)Cc1csc(n1)c1ccc(c(c1)OC)OC)C#N)N CCOC(=O)c1sc(N)c(C#N)c1COC(=O)Cc2csc(n2)c3ccc(OC)c(OC)c3 InChIKey=JEYJLHBKQAEVPN-UHFFFAOYSA-N InChI=1S/C22H21N3O6S2/c1-4-30-22(27)19-15(14(9-23)20(24)33-19)10-31-18(26)8-13-11-32-21(25-13)12-5-6-16(28-2)17(7-12)29-3/h5-7,11H,4,8,10,24H2,1-3H3 InChI=1/C22H21N3O6S2/c1-4-30-22(27)19-15(14(9-23)20(24)33-19)10-31-18(26)8-13-11-32-21(25-13)12-5-6-16(28-2)17(7-12)29-3/h5-7,11H,4,8,10,24H2,1-3H3 CCOC(=O)c1c(c(c(s1)N)C#N)COC(=O)Cc2csc(n2)c3ccc(c(c3)OC)OC C01[X(C22H21N3O6S2)] 156 C01 545 CCOC(=O)c1sc(c(c1COC(=O)Cc1csc(n1)c1ccc(c(c1)OC)OC)C#N)N 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0.6513 0.6294 0.5812 0.7259 0.4015 0.2755 0.4939 0.2724 0.7871 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 8 6 8 6 6 6 6 16 7 6 7 6 8 6 8 6 6 6 16 6 7 6 6 6 6 6 6 8 6 8 6 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 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 31.97207 14.00307 12.00000 14.00307 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 31.97207 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 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 1.00783 7276.9076 53146.2217 56838.5978 0.99998 -0.00654 -0.00047 0.00653 0.99996 -0.00677 0.00051 0.00676 0.99998 1 0.01190 0.00163 0.00152 0.24801 0.03396 0.03175 7.88 10.75 11.91 28.69 44.22 57.98 70.96 83.22 93.66 105.79 108.29 127.03 129.97 141.24 149.06 171.70 209.02 231.02 233.52 254.32 273.33 292.88 309.62 344.90 358.70 376.70 386.04 402.10 403.39 409.57 449.36 462.61 464.14 480.00 499.11 524.02 578.15 581.83 591.46 596.49 626.38 634.32 655.34 710.89 738.06 760.92 787.46 803.63 846.83 863.38 898.85 916.55 931.75 955.67 974.85 988.86 1023.85 1056.72 1087.00 1105.97 1142.19 1145.42 1202.56 1219.72 1232.97 1272.52 1282.48 1322.07 1334.02 1344.58 1350.73 1352.36 1410.30 1417.46 1495.22 1516.32 1533.70 1552.73 1599.84 1618.69 1626.84 1661.45 1671.67 1673.41 1722.94 1768.63 1793.69 1799.57 1827.43 1856.13 1861.94 1862.24 1867.80 1873.85 1901.80 1910.07 1929.79 1942.31 1958.98 1991.16 2029.08 2051.09 2067.93 2077.05 2083.29 2118.46 2134.75 2195.40 2220.99 2237.38 2243.17 2254.67 2282.22 2298.94 2345.16 2347.94 2353.48 2359.37 2363.84 2376.27 2376.79 2388.05 2389.75 2396.50 2404.85 2435.45 2472.55 2545.27 2546.26 2571.94 2600.78 2633.09 2842.08 2915.94 3716.32 4608.74 4614.96 4628.71 4657.07 4696.21 4698.80 4704.67 4707.10 4721.95 4728.56 4728.83 4780.53 4787.91 4790.88 4887.67 4896.45 4903.53 4922.94 4965.00 5483.64 5655.13 0.439419 0.470939 0.471883 0.368451 -2252.426703 -2252.395183 -2252.394238 -2252.497670 3.469126D-04 MUNgauss RevisionA2.0 retrievium 07-Jan-2021 DUDE CCOC(=O)c1c(c(c(s1)N)C#N)COC(=O)Cc2csc(n2)c3ccc(c(c3)OC)OC C10417837 RHF 6-31G(d) (6D,10F) C1 487.087179 |X|Y|Z| 55.809214 33.817479 165.842844 67.896589 20 6 7 8 16 16 1 1 2 |36.858105| |12.587952|36.858105| |8.037165|13.340294|73.516695| |5.271629|8.091653|25.610892|36.858105| |4.608874|7.165705|15.283496|15.989114|73.516695| |4.094178|5.224233|14.677581|12.935387|14.292643|36.858105| |3.186945|3.907851|9.375367|7.479172|11.259314|14.090101|36.858105| |2.779526|3.199924|7.399399|5.076527|7.701870|8.226718|13.246135|36.858105| |2.970521|3.288951|7.760070|4.857278|6.986201|7.654777|8.121022|13.898391|36.858105| |4.039837|4.497779|11.964742|6.819801|8.626804|10.838430|7.367666|7.425224|11.052465|388.023441| |2.590784|2.753728|6.155344|3.654119|5.477522|4.992746|5.215027|7.812645|14.084451|50.401836|53.358707| |2.301662|2.598350|5.664338|3.760639|6.102536|5.167981|7.447966|13.319723|7.830174|34.418600|8.883327|36.858105| |2.023454|2.253011|4.761817|3.088232|5.147287|3.957455|5.243074|7.421805|5.533274|26.914394|7.167854|16.737217|53.358707| |2.811200|3.486539|7.615050|6.022140|11.166055|7.471234|12.647630|7.409305|5.068074|33.362205|5.198886|6.194042|6.682651|36.858105| |2.455819|2.940798|6.214650|4.512012|8.249370|5.439456|8.112894|6.555923|4.559474|28.261439|4.941481|6.489875|7.450482|13.426466|73.516695| |2.162812|2.558203|5.171150|3.613373|6.887721|4.027172|5.304024|4.613063|3.495359|22.198029|4.014339|4.913248|6.295080|8.126177|25.429892|36.858105| |2.113319|2.513530|4.970879|3.466121|6.856734|3.693606|4.649314|3.956746|3.098098|20.299360|3.592578|4.115794|5.325859|7.222329|15.290115|16.087741|73.516695| |1.930538|2.223479|4.432769|2.961615|5.494568|3.288031|4.095857|3.891561|3.100707|19.432722|3.716497|4.345579|5.951013|5.196511|14.502974|12.588940|14.030219|36.858105| |1.707507|1.944177|3.781934|2.471389|4.639686|2.659813|3.173697|3.039056|2.520825|16.109398|3.102611|3.382481|4.780053|3.923237|9.228877|7.568341|11.889491|12.715089|36.858105| |1.622865|1.838378|3.509121|2.259573|4.282564|2.364998|2.721650|2.575230|2.200173|14.446732|2.726871|2.772071|3.857914|3.281665|7.272363|5.444220|9.237180|7.521743|14.212692|36.858105| |1.433381|1.603966|3.028579|1.919597|3.624016|1.997023|2.262328|2.174170|1.892319|12.454672|2.387056|2.354981|3.333589|2.663132|5.556539|3.936952|7.137216|4.771924|7.557896|11.029997|388.023441| |1.455820|1.630100|3.121516|1.992903|3.724823|2.120196|2.458767|2.409903|2.064030|13.254159|2.613205|2.702648|3.936286|2.915104|6.124583|4.421565|8.031856|5.309283|8.643308|7.830023|77.569575|36.858105| |1.588377|1.792512|3.483827|2.256386|4.199730|2.446321|2.917910|2.870473|2.394762|15.100080|2.998108|3.294152|4.837210|3.538192|7.817137|5.979546|10.300936|7.714709|13.851478|8.300918|53.225843|14.892490|53.358707| |1.339594|1.486190|2.833833|1.789203|3.321942|1.902084|2.180864|2.167381|1.884642|12.096486|2.420958|2.439067|3.595655|2.524855|5.091029|3.479897|6.431223|3.893030|5.262801|4.898158|47.815446|12.905243|10.675332|36.858105| |1.345670|1.490114|2.859579|1.806008|3.327481|1.941510|2.241847|2.261579|1.961507|12.431742|2.535754|2.591088|3.891256|2.575244|5.099679|3.405386|6.310404|3.645927|4.504330|3.935827|33.181923|7.730130|9.040168|13.831474|36.858105| |1.242092|1.363458|2.600794|1.623684|2.977962|1.736287|1.973036|2.002224|1.769169|11.285457|2.314897|2.270552|3.398834|2.216780|4.275051|2.753906|5.105962|2.885612|3.391497|3.088294|25.907682|5.082151|6.090236|7.933414|13.687744|36.858105| |1.155034|1.261618|2.385466|1.477380|2.715424|1.562632|1.750532|1.765127|1.579306|10.205228|2.072131|1.967545|2.905347|1.951624|3.747524|2.396488|4.438871|2.531536|2.991748|2.855438|24.942883|4.462747|5.106199|6.821437|7.907308|13.821541|36.858105| |1.150636|1.258645|2.369053|1.467226|2.711039|1.540620|1.719457|1.717324|1.536699|10.008439|2.005744|1.895930|2.771678|1.927828|3.741789|2.421129|4.478577|2.610350|3.188662|3.172798|29.802254|5.047703|5.356746|7.880726|6.851003|7.920415|13.512210|36.858105| 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|17.575415|8.852338|12.876071|4.901360|7.457125|4.021371|3.136906|2.792623|3.043929|29.750362|3.654501|2.310695|2.765499|2.725935|4.202045|2.080532|3.622902|1.854996|1.645267|1.554324|9.832882|1.416935|2.104303|1.312779|1.327934|1.231062|1.142472|1.132110|1.205558|1.872044|1.031463|1.899988|1.062520|0.300727|0.500000| |17.575251|8.852139|12.878131|4.896520|7.449569|4.015893|3.140625|2.792862|3.036478|29.536821|3.637579|2.312411|2.767814|2.731953|4.338657|2.137148|3.660379|1.935160|1.702924|1.620427|10.134291|1.443496|2.146443|1.324833|1.327415|1.223860|1.139298|1.137170|1.218129|1.882232|1.042950|1.888427|1.049584|0.300720|0.300767|0.500000| |8.806925|17.626842|16.528881|7.268749|12.909921|4.792734|3.736318|3.044619|3.065699|28.550755|3.515755|2.510421|2.983888|3.454305|5.081623|2.528783|4.514649|2.171091|1.920323|1.816135|11.367809|1.629779|2.429684|1.493436|1.502143|1.378236|1.274874|1.268885|1.362854|2.086974|1.151317|2.103251|1.168898|0.211490|0.211130|0.172943|0.500000| |8.807535|17.626546|16.530611|7.252023|12.869716|4.782984|3.742247|3.044697|3.057895|28.360193|3.500532|2.512454|2.986617|3.466264|5.327207|2.631797|4.587222|2.301998|2.013227|1.923491|11.838125|1.670309|2.494782|1.511122|1.501353|1.368166|1.270462|1.275957|1.380970|2.101004|1.167255|2.087632|1.151799|0.211518|0.172951|0.211127|0.302291|0.500000| |2.299487|2.450066|5.333750|3.211504|4.970631|4.250428|4.707472|7.162431|9.438691|37.783883|26.003916|7.276946|8.555507|3.659550|6.447968|2.993879|4.719853|2.834543|2.369738|2.063994|12.889184|2.006763|3.149001|1.864949|1.965319|1.792409|1.596376|1.539262|1.644518|2.472352|1.326381|2.613991|1.482786|0.056500|0.065639|0.065727|0.064406|0.064485|0.500000| |2.633368|2.721972|6.018114|3.424621|5.112094|4.454782|4.363527|5.784904|9.374571|47.853710|26.066682|4.911886|5.688891|3.296935|5.596106|2.608825|4.187937|2.447898|2.071760|1.848410|11.570000|1.759928|2.715609|1.635879|1.702973|1.565499|1.413768|1.373210|1.462943|2.228272|1.204673|2.331611|1.319719|0.063635|0.076287|0.076601|0.070153|0.070392|0.314213|0.500000| |2.578421|3.135144|6.660360|4.985952|9.302787|5.962259|8.939549|6.563543|4.613141|29.538387|4.933315|6.079866|6.862202|17.607381|16.517416|7.401557|13.361043|4.787916|3.835838|3.173638|18.933783|3.003974|4.957432|2.652208|2.768534|2.385387|2.072025|2.019638|2.235799|3.156211|1.690712|3.275593|1.816852|0.064566|0.070658|0.068822|0.088647|0.085110|0.097915|0.086402|0.500000| |3.022918|3.897930|8.269194|6.859493|14.834876|7.037527|8.866328|5.503312|4.240172|30.650519|4.474252|4.617249|5.240579|17.740425|16.475796|7.072408|12.421126|4.689562|3.702417|3.229376|18.632828|2.775405|4.463115|2.399353|2.407410|2.086411|1.862217|1.857382|2.071474|2.945867|1.608233|2.958558|1.620947|0.075383|0.079890|0.080520|0.108693|0.110279|0.086505|0.081366|0.301744|0.500000| |1.994155|2.296648|4.558541|3.023907|5.605399|3.304381|3.982338|3.724381|3.048669|19.576841|3.645160|3.960624|5.263315|4.839690|13.070267|9.035749|11.097635|17.560087|8.893269|7.066414|31.056461|4.394395|7.714505|3.325984|3.074683|2.513146|2.259406|2.354656|2.792497|3.671218|2.044231|3.469000|1.831937|0.051423|0.052680|0.056025|0.061519|0.067008|0.076415|0.067615|0.117731|0.126643|0.500000| |1.883702|2.142531|4.323217|2.855288|5.144126|3.276723|4.144056|4.219968|3.334472|20.024854|4.066618|5.063590|7.307251|4.918811|13.452911|9.024364|10.881963|17.572289|8.938912|5.786760|29.627054|4.908506|9.703121|3.793715|3.687317|2.936516|2.543215|2.576591|3.036528|3.925950|2.127337|3.860051|2.059875|0.048308|0.050695|0.052727|0.057837|0.060891|0.088245|0.073588|0.128093|0.117500|0.303489|0.500000| |1.662782|1.885355|3.571030|2.288906|4.360385|2.360093|2.667795|2.491687|2.153850|14.388992|2.659755|2.616440|3.574069|3.178291|6.970799|4.968238|8.326939|6.536008|8.764143|17.805284|54.991901|5.465808|7.796288|3.869978|3.224971|2.635544|2.478074|2.743011|3.418102|4.322104|2.509824|3.758792|1.915990|0.043944|0.043896|0.046293|0.051452|0.055413|0.055471|0.050469|0.083313|0.088927|0.198259|0.140493|0.500000| |1.435456|1.597206|3.095736|1.972272|3.620775|2.149066|2.526454|2.568627|2.191304|13.682481|2.819338|3.007980|4.589448|2.928982|5.837443|3.919256|7.222132|4.114552|4.892043|3.997991|30.861080|7.168980|10.167377|8.970563|17.767286|8.900841|5.641378|4.944447|5.652139|6.517011|3.139439|7.449059|3.916544|0.037622|0.039431|0.039300|0.044714|0.044523|0.060992|0.052058|0.088908|0.074590|0.093399|0.118169|0.090889|0.500000| |1.237142|1.354088|2.589879|1.612812|2.941137|1.733462|1.968654|2.016641|1.789015|11.353298|2.356143|2.298879|3.464313|2.188120|4.157905|2.625427|4.857083|2.694206|3.044604|2.738133|21.960658|4.149625|5.307106|5.665461|8.955670|17.766773|8.938227|5.629697|4.971245|7.589127|3.328703|12.565406|7.512636|0.032676|0.034226|0.033811|0.038091|0.037523|0.050810|0.044186|0.066056|0.056836|0.065351|0.077157|0.065939|0.216412|0.500000| |1.216024|1.338224|2.512835|1.563996|2.913329|1.631143|1.822003|1.794279|1.595702|10.466992|2.060023|1.961827|2.831871|2.070837|4.114629|2.730891|5.020737|3.063043|4.008582|4.338414|49.416143|6.995351|6.497851|8.881250|5.660319|4.971403|5.642312|9.000493|17.769991|12.668197|7.584219|7.616437|3.335560|0.032432|0.032952|0.033491|0.037297|0.038079|0.043718|0.039225|0.059093|0.056024|0.077681|0.081273|0.101926|0.124366|0.107905|0.500000| |1.061048|1.152350|2.148566|1.316373|2.431012|1.367228|1.500961|1.492343|1.355094|8.948373|1.774160|1.618023|2.332036|1.659892|3.236480|2.062094|3.739450|2.275399|2.750924|2.941866|28.087867|3.848963|4.201972|4.572610|3.744227|3.792421|4.743383|7.037058|6.741488|16.440213|17.550711|7.510059|3.235732|0.028439|0.028830|0.029300|0.032071|0.032717|0.037643|0.034126|0.047128|0.045037|0.059461|0.061779|0.073935|0.086781|0.088051|0.228312|0.500000| |0.994653|1.076290|1.995245|1.216139|2.247864|1.255513|1.367225|1.356039|1.239851|8.246142|1.626630|1.458638|2.090712|1.504252|2.878709|1.813030|3.327248|1.944611|2.284993|2.407406|21.823995|3.045869|3.459293|3.614345|3.188150|3.415241|4.410055|5.891769|4.917032|17.028521|17.646010|7.776258|3.345303|0.026758|0.027101|0.027373|0.030097|0.030468|0.034372|0.031383|0.042970|0.041013|0.050942|0.052779|0.061488|0.075157|0.082039|0.147576|0.300004|0.500000| |1.083774|1.182490|2.192563|1.347348|2.511514|1.386553|1.518674|1.490328|1.348772|8.984781|1.751609|1.600654|2.284037|1.698538|3.270343|2.102428|3.910125|2.258536|2.740196|2.953945|28.656628|3.853130|4.171577|4.580858|3.752148|3.801693|4.757142|7.058086|6.752460|16.442062|17.551480|7.529751|3.242584|0.029132|0.029428|0.029763|0.033123|0.033599|0.036914|0.033652|0.048555|0.046536|0.058774|0.060157|0.074374|0.086950|0.088256|0.227272|0.298880|0.299947|0.500000| |1.077100|1.163157|2.205648|1.350617|2.446589|1.440340|1.600300|1.648337|1.500843|9.629880|2.008751|1.846746|2.755693|1.731709|3.256789|1.999352|3.643603|2.069440|2.289930|2.141438|17.180002|2.941646|3.730412|3.744143|4.586697|6.746903|7.057289|4.753831|3.800435|7.522023|3.239479|16.441318|17.557905|0.028603|0.029865|0.029527|0.032651|0.032212|0.043260|0.038199|0.051341|0.045472|0.051928|0.059354|0.053169|0.113246|0.225749|0.088349|0.084908|0.084321|0.081835|0.500000| |1.100455|1.193666|2.252183|1.383359|2.527373|1.462002|1.620543|1.644154|1.491050|9.668751|1.974517|1.819087|2.674104|1.774286|3.288823|2.034500|3.797783|2.055449|2.282427|2.145551|17.304831|2.941058|3.705445|3.742906|4.585280|6.744027|7.054177|4.751658|3.798705|7.516514|3.239998|16.441328|17.558090|0.029298|0.030517|0.029989|0.033748|0.033041|0.042125|0.037509|0.053148|0.046985|0.051447|0.057868|0.053326|0.113247|0.225866|0.088267|0.081695|0.084348|0.085108|0.298908|0.500000| 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