Version2.4 2021-05-28T17:22:24Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 16-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1ccc(c(c1)OC)N2C(=O)C[C@@H](C2=O)Nc3ccc(cc3)S(=O)(=O)[N-]c4nccs4 C12535972 RHF 6-31G(d) (6D,7F) COc1ccc(c(c1)OC)N2C(=O)C[C@@H](C2=O)Nc3ccc(cc3)S(=O)(=O)[N-]c4nccs4 C01[X(C21H19N4O6S2)] 150 C1 541 COc1cc(OC)ccc1N1C(=O)C[C@@H](C1=O)Nc1ccc(cc1)S(=O)(=O)[N-]c1nccs1 COc1cc(OC)ccc1N1C(=O)C[C@@H](C1=O)Nc1ccc(cc1)S(=O)(=O)[N-]c1nccs1 COc1ccc(N2C(=O)C[C@H](Nc3ccc(cc3)[S](=O)(=O)[N-]c4sccn4)C2=O)c(OC)c1 InChIKey=GQSXKTMPWQKISZ-INIZCTEOSA-N InChI=1S/C21H19N4O6S2/c1-30-14-5-8-17(18(11-14)31-2)25-19(26)12-16(20(25)27)23-13-3-6-15(7-4-13)33(28,29)24-21-22-9-10-32-21/h3-11,16,23H,12H2,1-2H3/q-1/t16-/m0/s1 InChI=1/C21H19N4O6S2/c1-30-14-5-8-17(18(11-14)31-2)25-19(26)12-16(20(25)27)23-13-3-6-15(7-4-13)33(28,29)24-21-22-9-10-32-21/h3-11,16,23H,12H2,1-2H3/q-1/t16-/m0/s1 COc1ccc(c(c1)OC)N2C(=O)C[C@@H](C2=O)Nc3ccc(cc3)S(=O)(=O)[N-]c4nccs4 C01[X(C21H19N4O6S2)] 150 C01 541 COc1cc(OC)ccc1N1C(=O)C[C@@H](C1=O)Nc1ccc(cc1)S(=O)(=O)[N-]c1nccs1 CO[C]1[CH][C]([CH][CH][C]1N1C(=O)C[C@@H](C1=O)N[C]1[CH][CH][C]([CH][CH]1)[S@@]([N][C]1[N][CH]=CS1)([O])=O)OC CO[C]1[CH][CH][C]([C]([CH]1)OC)N2C(=O)C[C@H](N[C]3[CH][CH][C]([CH][CH]3)[S]([O])(=O)[N][C]4[N]C=CS4)C2=O InChIKey=FWXOXNMICRHGOU-INIZCTEOSA-N InChI=1S/C21H19N4O6S2/c1-30-14-5-8-17(18(11-14)31-2)25-19(26)12-16(20(25)27)23-13-3-6-15(7-4-13)33(28,29)24-21-22-9-10-32-21/h3-11,16,23H,12H2,1-2H3/t16-/m0/s1 InChI=1/C21H19N4O6S2/c1-30-14-5-8-17(18(11-14)31-2)25-19(26)12-16(20(25)27)23-13-3-6-15(7-4-13)33(28,29)24-21-22-9-10-32-21/h3-11,16,23H,12H2,1-2H3/t16-/m0/s1 3566.6733349283 -2268.2416329 1-A 26987.4555 127 414 541 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.04071 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1158.43 1160.59 1169.94 1253.68 1294.63 1307.88 1328.13 1353.26 1362.56 1370.35 1388.58 1472.89 1483.61 1488.72 1504.03 1529.33 1552.44 1583.64 1602.61 1639.30 1677.13 1696.35 1700.38 1714.09 1716.74 1736.54 1774.21 1783.44 1809.32 1827.36 1830.91 1847.91 1862.59 1863.02 1879.21 1891.04 1894.77 1903.39 1933.61 1947.56 1991.36 1998.53 2005.23 2024.57 2041.90 2070.44 2077.62 2094.65 2106.64 2128.56 2158.00 2243.57 2251.09 2294.39 2322.20 2344.00 2344.97 2370.28 2373.90 2374.95 2386.36 2390.89 2392.17 2436.41 2450.40 2485.63 2558.09 2565.38 2605.76 2624.48 2874.64 2970.80 4619.12 4629.88 4653.98 4693.98 4710.63 4728.52 4769.16 4783.41 4803.37 4821.77 4843.31 4870.03 4875.59 4897.94 4914.71 4920.66 4926.23 4936.52 5486.11 0.415997 0.444318 0.445262 0.349703 -2267.825636 -2267.797315 -2267.796371 -2267.891930 3.205065D-04 MUNgauss RevisionA2.1 retrievium 28-May-2021 DUDE COc1ccc(c(c1)OC)N2C(=O)C[C@@H](C2=O)Nc3ccc(cc3)S(=O)(=O)[N-]c4nccs4 C12535972 RHF 6-31G(d) (6D,10F) C1 487.074603 |X|Y|Z| 151.078714 43.322701 47.805198 67.888775 25 6 7 16 19 4 2 |36.858105| |13.617939|73.516695| |8.025392|25.145870|36.858105| |6.750047|14.025784|13.787710|36.858105| |4.523955|9.276185|7.993104|13.689657|36.858105| |3.798016|8.230705|6.874012|7.897405|13.900631|36.858105| |3.990993|9.441116|7.926373|6.825537|7.955865|13.584490|36.858105| |5.272714|14.653251|13.648436|7.893519|6.908152|7.924279|13.818728|36.858105| |3.179686|7.182717|5.207615|4.615364|5.317558|8.194821|14.226402|7.924494|73.516695| |2.999448|6.809020|4.515626|3.787479|3.997838|5.253098|8.020747|6.743053|24.140920|36.858105| |2.969553|6.119770|4.544965|5.124378|7.825013|13.413199|7.828649|5.156300|12.637716|4.677653|53.358707| |2.631662|5.276383|3.737015|4.203454|5.878463|7.702826|5.561299|4.096956|9.630348|3.912945|18.739367|36.858105| |2.698601|5.358648|3.752232|4.241743|5.662796|6.646895|5.098042|3.997348|8.506966|3.615903|11.344705|16.023031|73.516695| |2.207325|4.345825|2.951332|3.241999|4.212174|5.132969|4.143557|3.219610|7.698428|3.367071|11.105738|12.596551|13.960073|36.858105| |2.190810|4.363475|2.958373|3.166041|4.043383|5.126487|4.336232|3.313729|8.478025|3.716688|11.001473|7.893485|9.502157|12.422741|36.858105| |2.108840|4.245388|2.844042|2.938393|3.618206|4.661214|4.287739|3.278954|9.083293|4.088149|9.080949|6.575336|8.587079|8.900442|17.583792|0.500000| |2.610009|5.308648|3.754176|4.066316|5.507833|7.718020|5.998270|4.276018|11.048187|4.445024|18.624912|8.214489|9.807838|7.953381|12.446470|0.251923|36.858105| |2.661570|5.418593|3.784370|4.016382|5.141780|6.677422|5.698559|4.291648|10.273535|4.415407|11.348893|5.533725|7.488870|5.380831|7.793686|0.184212|16.078141|73.516695| |1.952269|3.808077|2.513353|2.697337|3.316419|3.885020|3.372411|2.735368|6.415359|3.008202|7.235132|5.220178|7.095646|7.675474|13.342040|0.258789|7.544181|11.250717|53.358707| |1.796037|3.501624|2.265596|2.371062|2.804055|3.248537|2.980692|2.482547|5.800474|2.857723|5.572720|3.894005|5.609805|5.050198|7.634950|0.203187|5.605593|9.646415|18.327461|36.858105| |1.610308|3.091732|1.966231|2.063879|2.390578|2.668508|2.459178|2.112581|4.682126|2.365417|4.392349|3.154077|4.737356|3.982092|5.114938|0.135451|4.071979|7.146461|10.807515|13.631937|36.858105| |1.487453|2.849526|1.786296|1.848243|2.093077|2.318203|2.193654|1.920838|4.199438|2.185996|3.678800|2.619708|4.033922|3.149444|3.896273|0.108444|3.309927|5.990279|7.059104|7.906223|13.848471|36.858105| |1.499186|2.895827|1.807623|1.838995|2.061128|2.310033|2.243417|1.970172|4.377214|2.329248|3.605543|2.520104|3.893067|2.941435|3.698433|0.107906|3.250664|6.020316|6.170425|6.828404|7.937129|13.683598|36.858105| |1.643572|3.219826|2.028880|2.043542|2.305521|2.651646|2.612993|2.255858|5.236874|2.788334|4.170492|2.848105|4.329081|3.297524|4.377265|0.133844|3.881225|7.289996|6.954796|7.918872|6.903425|7.970341|13.828304|36.858105| |1.818578|3.591793|2.311954|2.354741|2.732798|3.230490|3.111692|2.593867|6.298600|3.201234|5.335275|3.589068|5.248328|4.305680|6.415962|0.199516|5.349280|9.826663|10.498710|13.770951|7.952613|6.880490|7.915468|13.682920|36.858105| |1.341741|2.573584|1.579135|1.591637|1.746016|1.924724|1.899287|1.709143|3.677752|2.010821|2.911741|2.046683|3.243713|2.312936|2.757115|0.080416|2.517399|4.677743|4.330327|4.162571|4.715883|6.918710|10.660565|6.891077|4.688105|388.023441| |1.366430|2.637225|1.609930|1.600719|1.739442|1.928469|1.941553|1.758510|3.799720|2.123704|2.872065|1.993389|3.171376|2.202940|2.631774|0.078116|2.469416|4.649051|3.960157|3.694605|3.831194|4.935721|7.399326|6.596481|4.454234|93.484747|73.516695| |1.298819|2.468584|1.507944|1.530559|1.671337|1.813017|1.772538|1.610489|3.367341|1.831174|2.719243|1.906054|3.035901|2.136891|2.509426|0.071117|2.334424|4.380387|3.979734|3.700052|4.355949|6.242387|7.406277|5.132560|3.913512|94.048005|13.746865|73.516695| |1.246894|2.383661|1.458104|1.471584|1.612379|1.771592|1.745359|1.573896|3.380945|1.849732|2.686980|1.933549|3.099681|2.202157|2.545229|0.074705|2.272870|4.108559|3.960398|3.659136|4.215296|5.840784|7.114517|5.155848|3.916734|86.395106|13.355107|13.856807|53.358707| |1.227635|2.355566|1.438364|1.442082|1.576016|1.741891|1.732832|1.562639|3.392965|1.874580|2.636850|1.914709|3.090284|2.172532|2.481138|0.074380|2.202540|3.929968|3.747535|3.371358|3.680128|4.640471|5.586243|4.677185|3.679829|52.560092|11.254334|9.130802|19.356760|36.858105| |1.164582|2.226139|1.356224|1.363267|1.488067|1.636179|1.621853|1.466742|3.160908|1.741973|2.476591|1.827125|2.978952|2.077460|2.310868|0.068982|2.034986|3.578458|3.462797|3.006105|3.291916|3.939646|4.315943|3.738336|3.157278|36.011606|7.863164|7.138776|11.243727|14.670471|53.358707| |1.146090|2.196622|1.333761|1.331504|1.446417|1.595036|1.597095|1.449058|3.134292|1.746665|2.398527|1.777745|2.923232|1.998666|2.196227|0.066412|1.944984|3.399261|3.196722|2.705047|2.841713|3.237643|3.571819|3.318922|2.883771|28.378646|6.772920|5.735537|7.446752|8.619738|18.964484|36.858105| |1.187890|2.290302|1.388972|1.374466|1.487934|1.652483|1.676147|1.521937|3.326166|1.880259|2.469518|1.812773|2.976610|2.014204|2.237309|0.068663|2.005168|3.525412|3.195868|2.710817|2.753369|3.108515|3.583673|3.498363|3.000406|28.435432|7.353985|5.601060|6.815105|7.690945|11.197735|14.250201|36.858105| |1.268577|2.454917|1.494281|1.476917|1.602955|1.789342|1.818267|1.644132|3.621583|2.048541|2.677438|1.924981|3.115502|2.139838|2.457498|0.075523|2.224588|3.990532|3.560739|3.147149|3.187447|3.762591|4.755915|4.641834|3.653560|40.949152|11.663344|7.281195|9.271520|10.632438|10.053655|7.569425|10.943062|388.023441| |17.641366|17.007319|5.886903|4.915784|3.624895|3.189541|3.419466|4.430775|5.052470|2.770494|3.510218|2.316975|4.220256|1.980045|1.974609|0.053310|2.311547|4.205385|2.417382|1.653129|1.492438|1.390674|1.407911|1.538586|1.683744|9.048900|2.313731|2.191490|1.612899|1.169291|1.511408|1.095951|1.137936|8.622987|0.500000| |17.562012|16.444924|7.038528|6.754067|4.580592|3.741579|3.790727|4.764138|5.392943|2.812452|4.025896|2.689098|5.020622|2.234633|2.169727|0.057740|2.550411|4.525936|2.626142|1.758263|1.581551|1.454246|1.455588|1.587905|1.762143|9.249358|2.340899|2.238306|1.655834|1.199548|1.556457|1.126143|1.162757|8.774511|0.299918|0.500000| |17.564103|16.447217|7.056388|6.757999|4.590376|3.750806|3.799909|4.778799|5.401388|2.833321|4.035810|2.594676|4.650112|2.202067|2.207058|0.058410|2.651502|4.889608|2.708180|1.832359|1.648553|1.521738|1.528761|1.669997|1.846986|9.718862|2.467828|2.367045|1.719782|1.236373|1.592100|1.145188|1.184120|9.038262|0.299912|0.298943|0.500000| |7.446062|12.456933|8.859373|17.780211|8.925807|5.649109|4.932447|5.610434|6.515398|3.130363|5.676732|3.607516|6.575533|2.885937|2.789944|0.071653|3.449880|6.096379|3.329345|2.163535|1.917677|1.725548|1.705993|1.869917|2.128244|10.594676|2.652812|2.568345|1.881148|1.350660|1.744004|1.249440|1.283962|9.776098|0.145690|0.224451|0.223673|0.500000| |3.909471|7.460829|5.673216|8.917625|17.731634|9.029897|5.662275|4.971395|7.639870|3.341248|9.810673|5.954546|10.228857|4.391420|4.062706|0.097632|5.297477|8.619860|4.660841|2.834628|2.448984|2.120479|2.051889|2.260403|2.681380|12.320380|3.031157|2.971529|2.185525|1.560746|2.013376|1.429700|1.458566|11.142056|0.088963|0.112805|0.113009|0.216059|0.500000| |4.914677|13.668797|8.987265|5.660695|4.976465|5.618641|8.867189|17.786347|12.493128|7.424450|5.664055|3.460941|6.038534|2.835643|2.947940|0.082999|3.646830|6.594868|3.373473|2.302443|1.976139|1.823299|1.891653|2.167955|2.446069|11.829387|3.075959|2.777481|2.088081|1.531776|1.956075|1.428687|1.510666|11.591423|0.122482|0.120584|0.120935|0.124216|0.107941|0.500000| |3.117863|7.135105|4.605459|3.771332|3.850786|4.826948|7.121030|6.761303|16.457511|17.582208|5.714593|3.440013|5.623287|3.019564|3.396353|0.101360|4.147032|7.806623|3.872961|2.753965|2.301932|2.151065|2.309712|2.761470|3.113740|14.318589|3.818344|3.284694|2.488823|1.838009|2.307528|1.690888|1.822927|14.302327|0.080628|0.079095|0.082815|0.087252|0.089470|0.219823|0.500000| |2.565163|5.596135|3.620636|3.183618|3.425302|4.421762|5.895741|4.916304|16.998429|17.655906|5.845706|3.738285|6.064977|3.380752|3.815187|0.122300|4.299065|7.510770|4.229918|3.021686|2.485329|2.316166|2.507218|3.053908|3.483999|15.370108|4.097525|3.441893|2.714443|2.044011|2.576298|1.912276|2.082699|16.173396|0.066532|0.067562|0.068018|0.075050|0.082467|0.145394|0.299850|0.500000| |3.101039|7.119876|4.556240|3.707278|3.763548|4.698040|6.972543|6.725477|16.441159|17.569812|5.562301|3.592728|6.186762|3.051789|3.216825|0.096904|3.724641|6.447753|3.597826|2.497405|2.111737|1.960486|2.071249|2.426186|2.737790|12.916416|3.397488|2.957473|2.303084|1.723281|2.202078|1.633173|1.753270|13.364277|0.080507|0.081365|0.079235|0.085958|0.087520|0.226174|0.298503|0.299861|0.500000| |2.124281|4.096350|2.749889|3.094135|3.991246|4.501106|3.582998|2.897793|6.386949|2.880616|8.891828|8.990621|11.899909|17.543157|8.766997|0.175809|6.457584|8.505533|10.003019|4.778534|3.999457|3.118110|2.823460|3.058498|3.885188|15.897204|3.730204|3.738955|2.906953|2.081725|2.724704|1.907017|1.897910|14.300134|0.052918|0.060114|0.059458|0.078476|0.121860|0.070962|0.073496|0.079536|0.073470|0.500000| |2.034506|3.995860|2.659729|2.854647|3.549404|4.244145|3.657076|2.917186|7.007579|3.187440|8.140185|8.859668|12.477723|17.629727|8.630744|0.222570|5.777948|7.628380|8.544163|4.582838|3.745863|3.032035|2.847089|3.162794|4.005332|16.139739|3.841163|3.688754|3.005793|2.214704|2.923007|2.088274|2.097657|15.536976|0.051244|0.057423|0.055856|0.071287|0.101018|0.072992|0.078424|0.090948|0.081707|0.302383|0.500000| |1.970430|3.795160|2.502292|2.743172|3.389879|3.814293|3.220059|2.657540|5.881405|2.761876|6.936373|4.952782|6.864404|6.830237|9.308063|0.181838|6.900027|10.817034|25.986927|9.412867|7.254200|4.814814|4.075108|4.366056|5.971545|21.051823|4.779387|5.008265|3.672822|2.516178|3.182027|2.147276|2.130492|16.809065|0.049605|0.054236|0.056330|0.069991|0.100238|0.066364|0.073585|0.077611|0.068149|0.208801|0.150696|0.500000| |1.574239|2.994690|1.901976|2.021948|2.347712|2.571834|2.330327|2.014854|4.353568|2.184553|4.234964|3.118411|4.733086|3.986343|4.765573|0.120866|3.796913|6.517538|10.025017|8.903678|17.697017|8.941426|5.641402|4.966510|5.656814|27.741355|5.702987|6.717147|4.977501|3.230106|4.081136|2.604418|2.482823|19.744712|0.040466|0.043234|0.044850|0.052664|0.067967|0.052082|0.058875|0.063001|0.054831|0.116967|0.104213|0.210676|0.500000| |1.384787|2.630842|1.635527|1.695609|1.902289|2.073716|1.962002|1.740963|3.713187|1.946427|3.242589|2.333822|3.655226|2.768498|3.271494|0.090145|2.833435|5.111651|5.725604|5.629305|8.942465|17.744532|8.924541|5.669856|4.958020|47.262873|8.057385|12.099364|8.331176|4.608402|5.475278|3.210274|2.990798|25.105908|0.036094|0.037702|0.039398|0.044367|0.053837|0.046038|0.053331|0.056927|0.049050|0.077476|0.074705|0.112987|0.215165|0.500000| |1.631469|3.211821|2.006587|1.988885|2.209927|2.544438|2.576125|2.250971|5.229008|2.877766|3.894730|2.637594|4.066281|2.951564|3.803488|0.118435|3.530880|6.723160|5.629709|5.640675|4.971450|5.670206|8.993249|17.763144|8.891827|46.916910|13.778976|8.539932|6.670957|4.655884|4.973129|3.343997|3.683570|36.675879|0.042677|0.043545|0.045893|0.050467|0.059428|0.060978|0.080091|0.088919|0.069352|0.075403|0.079275|0.100202|0.107815|0.124769|0.500000| |1.980010|3.976095|2.589086|2.600095|3.033446|3.718593|3.672114|2.983160|7.749869|3.900764|6.152077|3.971600|5.727516|4.563316|7.066363|0.239850|6.376625|11.889398|9.474589|8.893360|5.640569|4.960054|5.656396|8.943433|17.749106|27.679065|6.983284|5.883554|4.524964|3.224522|3.829642|2.651545|2.814882|23.942669|0.050751|0.053012|0.055576|0.064200|0.080794|0.078121|0.104682|0.119953|0.089714|0.109535|0.116432|0.151118|0.124028|0.107683|0.215866|0.500000| |1.096467|2.094487|1.268468|1.268367|1.374784|1.508238|1.506815|1.372271|2.941294|1.636751|2.262202|1.692347|2.807193|1.897454|2.046312|0.061484|1.812546|3.146159|2.958864|2.447061|2.570770|2.857368|3.045653|2.850829|2.556119|23.521862|5.585445|4.963637|5.917421|5.966139|12.359086|17.709205|8.915252|37.975757|0.029161|0.030027|0.030382|0.033164|0.037840|0.037581|0.043862|0.049530|0.042851|0.050534|0.055471|0.055584|0.066805|0.079560|0.079012|0.065917|0.500000| |1.173121|2.265315|1.368398|1.346236|1.449654|1.610449|1.647425|1.503350|3.280087|1.874842|2.387696|1.755848|2.905613|1.927362|2.118092|0.065267|1.916075|3.359513|2.966666|2.464931|2.456223|2.701871|3.077547|3.098527|2.732325|23.737263|6.294851|4.822467|5.348264|5.391981|7.757195|8.766016|17.790647|54.536993|0.031308|0.031904|0.032356|0.034916|0.039305|0.041698|0.050347|0.057939|0.048920|0.050205|0.056002|0.055019|0.062050|0.071866|0.091692|0.072922|0.202515|0.500000| 2265.571966 -12502.264416 4644.370114 -242.592938 -5834.915274 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