Version2.1 2020-11-25T09:33:04Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 15-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(=O)N(c1ccccc1)c2nc(cs2)COC(=O)C3=NN(C(=O)CC3)[C@H]4CCS(=O)(=O)C4 C08853037 RHF 6-31G(d) (6D,7F) CC(=O)N(c1ccccc1)c2nc(cs2)COC(=O)C3=NN(C(=O)CC3)[C@H]4CCS(=O)(=O)C4 C01[X(C21H22N4O6S2)] 159 C1 547 CC(=O)N(c1ccccc1)c1scc(n1)COC(=O)C1=NN(C(=O)CC1)[C@H]1CCS(=O)(=O)C1 CC(=O)N(c1ccccc1)c1scc(n1)COC(=O)C1=NN(C(=O)CC1)[C@H]1CCS(=O)(=O)C1 CC(=O)N(c1ccccc1)c2scc(COC(=O)C3=NN([C@H]4CC[S](=O)(=O)C4)C(=O)CC3)n2 InChIKey=YZIRFHQOVLTRIX-KRWDZBQOSA-N InChI=1S/C21H22N4O6S2/c1-14(26)24(16-5-3-2-4-6-16)21-22-15(12-32-21)11-31-20(28)18-7-8-19(27)25(23-18)17-9-10-33(29,30)13-17/h2-6,12,17H,7-11,13H2,1H3/t17-/m0/s1 InChI=1/C21H22N4O6S2/c1-14(26)24(16-5-3-2-4-6-16)21-22-15(12-32-21)11-31-20(28)18-7-8-19(27)25(23-18)17-9-10-33(29,30)13-17/h2-6,12,17H,7-11,13H2,1H3/t17-/m0/s1 CC(=O)N(c1ccccc1)c2nc(cs2)COC(=O)C3=NN(C(=O)CC3)[C@H]4CCS(=O)(=O)C4 C01[X(C21H22N4O6S2)] 159 C01 547 CC(=O)N(c1ccccc1)c1scc(n1)COC(=O)C1=NN(C(=O)CC1)[C@H]1CCS(=O)(=O)C1 CC(=O)N([C]1[CH][CH][CH][CH][CH]1)[C]1SC=[C]([N]=1)COC(=O)C1=NN(C(=O)CC1)[C@H]1CC[S@@](=O)([O])C1 CC(=O)N([C]1[CH][CH][CH][CH][CH]1)c2scc(COC(=O)C3=NN([C@H]4CC[S]([O])(=O)C4)C(=O)CC3)n2 InChIKey=YZIRFHQOVLTRIX-KRWDZBQOSA-N InChI=1S/C21H22N4O6S2/c1-14(26)24(16-5-3-2-4-6-16)21-22-15(12-32-21)11-31-20(28)18-7-8-19(27)25(23-18)17-9-10-33(29,30)13-17/h2-6,12,17H,7-11,13H2,1H3/t17-/m0/s1 InChI=1/C21H22N4O6S2/c1-14(26)24(16-5-3-2-4-6-16)21-22-15(12-32-21)11-31-20(28)18-7-8-19(27)25(23-18)17-9-10-33(29,30)13-17/h2-6,12,17H,7-11,13H2,1H3/t17-/m0/s1 3726.2775810989 -2269.9777186 1-A 22892.7821 128 419 547 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.17967 -91.96715 -20.62319 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2261.67 2292.11 2310.51 2314.92 2317.11 2319.87 2326.58 2339.88 2347.65 2368.77 2384.33 2406.39 2442.25 2570.88 2575.55 2601.81 2770.38 2838.82 2845.71 2878.03 4612.32 4629.84 4661.52 4680.57 4691.51 4697.11 4729.81 4751.17 4758.11 4759.49 4761.51 4773.66 4796.25 4809.10 4809.25 4832.84 4837.02 4849.97 4862.37 4874.03 4884.68 4990.14 0.455840 0.484402 0.485346 0.390649 -2269.521878 -2269.493317 -2269.492373 -2269.587070 3.176153D-04 MUNgauss RevisionA2.0 retrievium 25-Nov-2020 DUDE CC(=O)N(c1ccccc1)c2nc(cs2)COC(=O)C3=NN(C(=O)CC3)[C@H]4CCS(=O)(=O)C4 C08853037 RHF 6-31G(d) (6D,10F) C1 490.098078 |X|Y|Z| 132.870844 68.192387 24.247197 60.340519 26 6 7 8 16 19 4 1 2 |36.858105| |12.603069|36.858105| |8.053547|15.941252|73.516695| |7.694911|13.763199|15.062598|53.358707| |6.719449|7.732451|9.522284|18.013674|36.858105| |5.535177|5.755844|7.733988|10.613194|13.766415|36.858105| |4.324874|4.185001|5.963451|6.985593|7.953358|13.755245|36.858105| 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|1.716971|1.984088|3.736381|2.870128|1.910512|1.840860|1.668812|1.578104|1.622778|1.779555|2.476923|3.494554|3.108932|3.556990|20.708790|3.131941|6.975728|3.731203|5.434757|4.571476|8.734320|10.394232|5.543189|9.096025|4.143176|3.764671|12.369874|0.246494|36.858105| |1.728538|1.998059|3.835479|2.826433|1.854827|1.772573|1.598257|1.513226|1.564691|1.727065|2.412855|3.298123|2.863624|3.380440|20.860613|2.757197|5.829359|3.034162|4.545900|3.487973|6.152880|6.891627|4.010922|6.973009|3.161613|2.962022|7.771252|0.188636|12.470879|36.858105| |1.856357|2.172660|4.210876|3.073011|1.989960|1.857520|1.665200|1.593494|1.676161|1.872768|2.658723|3.603210|3.169637|3.882270|23.770969|2.980237|6.292126|3.181877|4.724846|3.571460|6.278226|6.628972|3.722600|6.283431|2.999741|2.970027|7.095646|0.164009|7.298492|10.665403|388.023441| |1.728554|1.991812|3.875619|2.765969|1.801273|1.678307|1.515931|1.461570|1.541765|1.713585|2.330531|3.115694|2.644272|3.150731|20.474590|2.485807|5.059081|2.616710|4.011223|2.895612|4.804079|5.175566|3.129653|5.498818|2.566815|2.523592|5.151552|0.135354|5.026293|7.148398|94.383464|73.516695| |2.158912|2.598832|5.123504|3.689054|2.322588|2.139326|1.881910|1.787909|1.892471|2.154874|3.292361|4.376851|3.939285|5.250387|31.713394|3.488661|7.224080|3.427636|5.040089|3.617174|6.206388|5.869237|3.309154|5.403254|2.815374|2.901251|5.428168|0.122662|5.967677|7.273820|94.073787|13.613877|73.516695| |1.743291|2.021743|3.814503|2.928568|1.943021|1.818369|1.652503|1.597126|1.681180|1.856799|2.541540|3.585822|3.220132|3.729453|21.452722|3.235552|7.258571|3.864517|5.595026|4.733553|8.950810|10.438174|5.224898|8.453279|3.919967|3.893060|12.333757|0.245840|7.615822|7.154757|75.356052|12.682107|12.864669|36.858105| |17.594141|8.836689|11.003203|9.308373|6.803401|6.467567|5.007350|4.316782|4.406345|5.304912|4.624023|5.192964|3.061644|2.958242|26.356729|2.575439|3.960385|1.963633|3.401600|1.749538|2.401823|2.164120|1.445320|2.386896|1.439510|1.554199|1.590109|0.040597|1.670735|1.669052|12.550597|2.909689|3.619647|1.666696|0.500000| |17.594138|8.837122|11.000571|9.312760|6.806192|5.311099|4.410000|4.317498|5.004206|6.461164|4.626536|5.192390|3.062428|2.960618|26.394992|2.575864|3.955529|1.963074|3.405838|1.747357|2.393291|2.157101|1.437751|2.373976|1.429279|1.555386|1.584491|0.040491|1.636562|1.640900|12.617089|2.951434|3.636672|1.687821|0.302799|0.500000| |17.645568|9.067742|13.806787|7.748374|4.889850|4.262635|3.507942|3.254750|3.506211|4.259672|4.205751|4.589153|2.836214|2.873886|26.768448|2.363829|3.732913|1.848742|3.163518|1.675779|2.331432|2.122860|1.411614|2.346242|1.387856|1.488988|1.583455|0.040554|1.660538|1.691712|12.912405|3.038455|3.737718|1.685074|0.299276|0.299277|0.500000| |5.273832|5.679159|7.946887|9.789715|8.943550|17.722803|8.889705|5.638836|4.953442|5.651809|5.760977|7.446885|4.094220|3.600383|28.716589|3.501070|5.087031|2.495232|4.380677|2.139198|2.878070|2.524711|1.684834|2.736200|1.712446|1.874641|1.808077|0.045606|1.914942|1.845179|13.569798|3.049292|3.921464|1.847815|0.176775|0.130738|0.117102|0.500000| |3.702852|3.560356|5.261301|5.668359|5.655583|8.929027|17.722010|8.908826|5.645155|4.953204|3.596119|5.091927|3.028798|2.632411|19.571314|2.867295|4.241013|2.188540|4.000723|1.883252|2.473028|2.195576|1.499899|2.447793|1.554039|1.705761|1.548292|0.039594|1.607645|1.535123|11.229353|2.558202|3.145209|1.567848|0.120669|0.102452|0.086621|0.214501|0.500000| |3.306463|3.117717|4.647732|4.909926|4.958838|5.645758|8.914378|17.719467|8.914439|5.645712|3.147880|4.523301|2.735115|2.372032|17.392328|2.656951|3.944021|2.071199|3.851373|1.782479|2.315876|2.065178|1.418656|2.319129|1.475780|1.638353|1.448974|0.037256|1.470294|1.407305|10.482726|2.415412|2.907770|1.485908|0.099800|0.099812|0.078203|0.123985|0.214775|0.500000| |3.699895|3.558679|5.258825|5.668713|5.655680|4.953276|5.645133|8.908801|17.722301|8.929226|3.598908|5.091610|3.031512|2.637003|19.609823|2.869923|4.228095|2.187545|4.019470|1.877299|2.451239|2.178418|1.479927|2.414831|1.523704|1.710212|1.536077|0.039363|1.536389|1.483296|11.348277|2.629141|3.173091|1.612087|0.102357|0.120554|0.086562|0.107539|0.124079|0.214771|0.500000| |5.265570|5.672390|7.938349|9.790993|8.943427|5.651770|4.953397|5.638834|8.889683|17.722890|5.771925|7.445090|4.100559|3.611879|28.836674|3.505571|5.064538|2.493624|4.404996|2.130414|2.843871|2.498709|1.656706|2.690452|1.672178|1.880456|1.788708|0.045254|1.798021|1.757355|13.780035|3.171072|3.975579|1.921131|0.130546|0.176428|0.116961|0.124493|0.107538|0.123985|0.214509|0.500000| |2.716835|3.456127|6.568569|5.355240|3.276434|2.948490|2.508388|2.352091|2.511859|2.954094|5.489262|7.779689|8.752798|17.812641|55.069445|6.428687|12.767666|4.919966|6.960040|4.419452|6.946588|5.491458|3.154462|4.875766|2.935393|3.282994|4.131543|0.093386|4.367447|4.125810|34.994879|6.687315|12.720457|4.682163|0.071286|0.071355|0.070486|0.084161|0.064180|0.058401|0.064315|0.084459|0.500000| |2.567970|3.047951|5.137371|5.201964|3.785396|3.442232|3.128016|3.082767|3.328497|3.715164|4.866536|9.438253|8.919448|5.897285|29.794715|17.616925|16.486434|7.303835|12.925563|4.745750|5.711580|4.415142|2.821510|4.277621|2.979025|3.754468|2.881315|0.069564|2.780717|2.483522|19.389300|4.141832|5.554738|3.007346|0.069316|0.071263|0.063824|0.091095|0.078577|0.076912|0.086241|0.103637|0.144039|0.500000| |2.580991|3.062236|5.150479|5.240100|3.826289|3.749762|3.362188|3.118969|3.168296|3.485954|4.895543|9.573897|8.925729|5.845718|29.718078|17.614751|16.490897|7.218490|12.611950|4.726881|5.752680|4.428318|2.853653|4.319698|3.048498|3.703218|2.887083|0.069506|2.930335|2.563303|18.996141|4.001782|5.449950|2.866107|0.071621|0.069752|0.064068|0.104253|0.086947|0.077750|0.079560|0.092197|0.142084|0.302661|0.500000| |1.461005|1.634290|2.929366|2.440015|1.729946|1.711508|1.620940|1.557739|1.573173|1.655498|2.047689|3.078006|2.651370|2.617945|15.145884|3.094108|6.878105|4.763253|7.739559|6.741464|8.276237|8.913418|9.095481|11.934267|17.516696|8.835400|4.576197|0.120949|4.128708|3.114149|20.256250|4.317546|4.818257|3.533294|0.040247|0.039540|0.038547|0.048542|0.044047|0.041230|0.041905|0.045725|0.079622|0.080194|0.085905|0.500000| |1.355114|1.504605|2.697211|2.231949|1.588577|1.556125|1.484732|1.447756|1.475194|1.545126|1.854205|2.766847|2.350534|2.326543|13.697203|2.714235|5.886980|4.050410|6.814665|5.585966|6.831596|7.886586|9.041488|13.338947|17.625553|8.737588|4.185176|0.117195|3.487182|2.785864|18.923803|4.169866|4.406696|3.410113|0.037123|0.036977|0.035871|0.043640|0.040173|0.038519|0.039741|0.043088|0.070466|0.073053|0.073655|0.302970|0.500000| |1.541197|1.730825|3.081461|2.616052|1.864878|1.792916|1.704174|1.681634|1.742529|1.837748|2.213514|3.389398|2.956810|2.853952|16.153653|3.598968|8.159864|6.228965|10.413583|9.008653|8.849128|8.244140|6.550233|8.769107|8.807195|17.508951|4.230392|0.108484|3.409835|2.786623|20.566055|4.460315|4.980430|3.863296|0.041879|0.042403|0.040404|0.049541|0.045416|0.044434|0.047125|0.051775|0.086227|0.100642|0.093427|0.173432|0.215583|0.500000| |1.565901|1.752502|3.087642|2.675630|1.934104|1.897640|1.816795|1.774832|1.806652|1.886050|2.257069|3.516420|3.041663|2.839031|16.056581|3.854029|8.556523|7.108484|13.484363|8.926053|7.950794|6.890285|5.516828|7.539210|8.784781|17.640367|3.657865|0.093040|3.225537|2.601602|18.415234|3.964542|4.582434|3.225908|0.043048|0.042915|0.040809|0.052773|0.048914|0.047058|0.048461|0.052204|0.083715|0.105177|0.106362|0.217272|0.202012|0.303803|0.500000| |1.603999|1.831341|3.424939|2.641690|1.779405|1.735701|1.586658|1.497421|1.526515|1.657759|2.244166|3.172980|2.761817|3.065411|18.290115|2.822789|6.145506|3.396606|5.088158|4.160944|7.387953|9.050285|5.581179|9.660041|4.209587|3.620832|8.762712|0.220622|17.589620|8.767156|37.684435|7.301489|8.016731|5.540670|0.043678|0.042471|0.043153|0.050327|0.042802|0.038972|0.040182|0.046219|0.100331|0.070062|0.075240|0.121492|0.099512|0.089768|0.087623|0.500000| |1.872201|2.191251|4.118543|3.210271|2.122381|2.047544|1.838450|1.724318|1.770008|1.954144|2.826639|4.026443|3.683023|4.274299|23.821915|3.691388|8.426063|4.315215|6.108135|5.103821|9.937116|9.733936|5.083758|7.855947|4.112729|3.933069|8.803102|0.174721|17.595419|8.851447|46.607873|7.931306|11.393551|6.625366|0.050708|0.049326|0.049940|0.059523|0.049095|0.044354|0.046195|0.054570|0.149797|0.088142|0.095785|0.116210|0.094249|0.096825|0.094898|0.300944|0.500000| |1.583075|1.805438|3.453011|2.535662|1.680288|1.610609|1.465249|1.394372|1.439924|1.577120|2.127821|2.905018|2.472837|2.849105|18.014912|2.407397|5.011903|2.675995|4.092990|3.094438|5.274015|6.171551|3.828139|7.025999|2.990694|2.738690|6.801802|0.193683|8.724572|17.593383|57.533730|12.520692|9.716161|6.175813|0.042513|0.041923|0.043242|0.046407|0.039224|0.036224|0.038123|0.044619|0.093575|0.061257|0.062674|0.081442|0.074940|0.072462|0.067041|0.212995|0.172808|0.500000| |1.803980|2.091756|4.055330|2.929574|1.905093|1.828539|1.637188|1.537238|1.583088|1.754006|2.491529|3.350882|2.871691|3.430938|21.882250|2.698035|5.546008|2.834415|4.294587|3.134750|5.328797|5.624735|3.389516|5.855428|2.802591|2.662925|5.568971|0.137625|8.639349|17.623412|57.340483|10.718390|12.430519|5.315041|0.048476|0.047136|0.049270|0.053377|0.043768|0.039602|0.041460|0.049353|0.114443|0.066938|0.070412|0.078190|0.069027|0.069248|0.066395|0.197980|0.215254|0.298988|0.500000| |1.870096|2.191030|4.110763|3.222042|2.132414|1.974693|1.787301|1.733501|1.839167|2.045358|2.849590|4.082397|3.778300|4.396519|24.031502|3.826270|8.876745|4.589169|6.442104|5.492737|10.412212|10.072677|4.960986|7.589783|3.976962|4.244043|8.694603|0.176577|6.198773|5.576574|57.743385|10.202094|13.031639|17.652353|0.049471|0.050492|0.049806|0.055370|0.046763|0.044589|0.048959|0.059107|0.157537|0.099047|0.091045|0.098653|0.094898|0.118396|0.097281|0.130432|0.171527|0.131366|0.126461|0.500000| |1.626601|1.864193|3.509229|2.678662|1.791826|1.675105|1.534974|1.495443|1.578114|1.731657|2.283622|3.205198|2.803445|3.174252|18.948163|2.828425|6.133838|3.355232|5.027205|4.057448|7.034030|8.448425|4.792433|8.218152|3.629850|3.566010|8.659500|0.226355|5.674557|5.707420|57.095922|12.682052|9.951802|17.634708|0.043127|0.044016|0.043865|0.047011|0.040485|0.038845|0.042357|0.050003|0.106059|0.074868|0.070161|0.089469|0.091096|0.101936|0.082704|0.126910|0.135939|0.153102|0.122550|0.298934|0.500000| 2267.325449 -12798.494270 4778.311609 -243.398415 -5996.255627 3726.277849 -2269.977778 2.001170 40B3E0000000000D 4526478EE01573C3 44A6478EE01573C3 422F336262800004 B8069841631F825E 4453C4217372627F