Version2.3 2021-03-30T14:09:03Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 28-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(nc(n1)C)NS(=O)(=O)c2ccc(cc2)NC(=O)CNS(=O)(=O)c3ccccc3 C03331596 RHF 6-31G(d) (6D,7F) Cc1cc(nc(n1)C)NS(=O)(=O)c2ccc(cc2)NC(=O)CNS(=O)(=O)c3ccccc3 C01[X(C20H21N5O5S2)] 153 C1 530 O=C(Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)nc(n1)C)CNS(=O)(=O)c1ccccc1 O=C(Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)nc(n1)C)CNS(=O)(=O)c1ccccc1 Cc1cc(N[S](=O)(=O)c2ccc(NC(=O)CN[S](=O)(=O)c3ccccc3)cc2)nc(C)n1 InChIKey=MZWHBEBVWHXZDU-UHFFFAOYSA-N InChI=1S/C20H21N5O5S2/c1-14-12-19(23-15(2)22-14)25-32(29,30)18-10-8-16(9-11-18)24-20(26)13-21-31(27,28)17-6-4-3-5-7-17/h3-12,21H,13H2,1-2H3,(H,24,26)(H,22,23,25) InChI=1/C20H21N5O5S2/c1-14-12-19(23-15(2)22-14)25-32(29,30)18-10-8-16(9-11-18)24-20(26)13-21-31(27,28)17-6-4-3-5-7-17/h3-12,21H,13H2,1-2H3,(H,24,26)(H,22,23,25)/f/h24-25H Cc1cc(nc(n1)C)NS(=O)(=O)c2ccc(cc2)NC(=O)CNS(=O)(=O)c3ccccc3 C01[X(C20H21N5O5S2)] 153 C01 530 O=C(Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)nc(n1)C)CNS(=O)(=O)c1ccccc1 O=C(N[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N[C]1[CH][C]([N][C]([N]1)C)C)CNS(=O)(=O)[C]1[CH][CH][CH][CH][CH]1 C[C]1[CH][C]([N][C](C)[N]1)N[S](=O)(=O)[C]2[CH][CH][C]([CH][CH]2)NC(=O)CN[S](=O)(=O)[C]3[CH][CH][CH][CH][CH]3 InChIKey=MZWHBEBVWHXZDU-UHFFFAOYSA-N InChI=1S/C20H21N5O5S2/c1-14-12-19(23-15(2)22-14)25-32(29,30)18-10-8-16(9-11-18)24-20(26)13-21-31(27,28)17-6-4-3-5-7-17/h3-12,21H,13H2,1-2H3,(H,24,26)(H,22,23,25) InChI=1/C20H21N5O5S2/c1-14-12-19(23-15(2)22-14)25-32(29,30)18-10-8-16(9-11-18)24-20(26)13-21-31(27,28)17-6-4-3-5-7-17/h3-12,21H,13H2,1-2H3,(H,24,26)(H,22,23,25)/f/h24-25H 3387.3391428321 -2211.071571 1-A 28682.5385 124 406 530 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.22103 -92.21403 -20.57234 -20.55946 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43 44 45 46 47 48 49 50 51 52 53 6 6 6 6 7 6 7 6 7 16 8 8 6 6 6 6 6 6 7 6 8 6 7 16 8 8 6 6 6 6 6 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 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 14.00307 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 14.00307 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 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 8226.8088 46982.7187 51761.1623 0.99999 0.00301 -0.00360 -0.00300 0.99999 0.00233 0.00361 -0.00232 0.99999 1 0.01053 0.00184 0.00167 0.21937 0.03841 0.03487 10.57 12.52 24.88 38.65 43.94 50.77 67.78 82.25 94.69 110.37 112.55 135.50 146.92 175.40 198.59 221.18 247.79 278.05 292.22 310.09 315.78 335.95 368.30 395.19 411.39 459.77 482.58 489.69 510.33 518.40 559.14 574.34 614.88 648.40 654.93 659.23 681.15 712.77 722.34 758.73 800.22 835.38 840.46 844.92 890.29 903.24 911.63 917.53 940.07 957.85 968.33 974.55 994.31 1032.36 1073.81 1097.39 1117.87 1136.17 1153.79 1179.13 1230.84 1239.49 1311.96 1335.03 1335.61 1351.83 1382.29 1385.79 1457.45 1533.37 1535.80 1537.31 1547.22 1567.00 1567.65 1574.84 1597.57 1603.63 1608.49 1610.68 1618.09 1635.92 1645.26 1683.32 1700.11 1701.39 1707.50 1727.82 1728.84 1750.53 1765.95 1788.32 1814.75 1823.90 1835.22 1863.84 1874.23 1880.97 1893.36 1905.23 1938.00 1981.01 2017.19 2093.79 2096.45 2101.64 2113.18 2146.00 2154.10 2180.41 2242.14 2244.84 2285.39 2306.99 2317.99 2328.20 2330.85 2337.52 2338.52 2355.48 2365.04 2379.82 2386.01 2415.90 2474.43 2568.84 2575.22 2582.78 2585.23 2594.98 2599.73 2853.19 4634.07 4634.78 4634.91 4697.03 4716.09 4729.70 4748.99 4790.69 4832.65 4845.54 4865.90 4880.78 4884.38 4901.96 4903.57 4918.80 4944.17 4994.23 5445.39 5530.74 5563.06 0.435665 0.464149 0.465093 0.369174 -2210.635906 -2210.607422 -2210.606478 -2210.702397 3.217139D-04 MUNgauss RevisionA2.1 retrievium 30-Mar-2021 DUDE Cc1cc(nc(n1)C)NS(=O)(=O)c2ccc(cc2)NC(=O)CNS(=O)(=O)c3ccccc3 C03331596 RHF 6-31G(d) (6D,10F) C1 475.098413 |X|Y|Z| 60.444365 33.691543 154.576349 68.025737 25 6 7 16 18 5 2 |36.858105| |12.680631|36.858105| |7.561846|13.863806|36.858105| |5.063369|8.104395|13.642557|36.858105| |4.529608|7.042250|8.032345|14.543518|53.358707| |5.267646|8.426216|7.169242|8.473227|19.496966|36.858105| |7.903293|14.263549|8.053162|7.080092|11.023039|14.520651|53.358707| |3.951614|5.237224|4.580326|5.282580|10.781123|12.682814|10.739657|36.858105| |3.875156|5.259502|7.940267|13.794110|11.234239|5.423427|6.368673|4.043085|53.358707| |2.952064|3.754436|4.795589|6.965978|8.515594|4.361985|4.940729|3.665940|15.584077|388.023441| |2.627534|3.173681|4.019296|5.091956|5.969353|3.366744|4.050989|2.890047|10.796276|94.668001|73.516695| |2.858881|3.620000|4.360176|6.082413|8.402405|4.474273|4.958181|3.918642|10.225341|95.166847|13.642875|73.516695| |2.666827|3.340853|3.975199|5.491740|7.783862|4.180043|4.615959|3.764674|9.483771|77.003679|13.026430|13.071877|36.858105| |2.441847|2.953338|3.480571|4.421502|5.934776|3.434328|3.993405|3.119004|7.528816|49.733990|11.416532|8.829383|13.752866|36.858105| |2.201022|2.603606|2.935516|3.561988|4.987575|3.062172|3.596912|2.910007|5.538058|33.720097|7.831800|6.811790|7.925917|13.781068|36.858105| |2.141639|2.537971|2.770717|3.363916|5.001183|3.152185|3.627860|3.151711|4.937753|29.938945|6.573853|6.566740|6.887535|7.960498|13.682239|36.858105| |2.288855|2.772159|3.003136|3.773225|5.972481|3.700519|4.076228|3.823556|5.392360|33.805421|6.857300|7.878598|7.990427|6.899949|7.899507|13.665108|36.858105| |2.561625|3.202569|3.589316|4.831576|7.813391|4.408650|4.675692|4.326735|7.148570|49.639083|8.864252|11.544316|13.748186|7.920666|6.826702|7.908922|13.825158|36.858105| |1.914334|2.213811|2.355808|2.750532|4.078149|2.696708|3.181792|2.771653|3.923846|22.856813|5.186892|5.208493|4.570541|5.141561|7.733190|13.566279|8.000279|5.206312|53.358707| |1.760202|1.996042|2.119094|2.408608|3.474306|2.331397|2.826193|2.364315|3.447938|19.607780|4.622100|4.435894|3.683272|4.321593|6.284021|7.632696|5.159755|3.895846|19.058387|36.858105| |1.752648|1.975517|2.121146|2.389801|3.360166|2.238423|2.748483|2.216465|3.477801|19.584718|4.748512|4.328764|3.615324|4.490959|6.568867|6.490045|4.432217|3.594919|11.423569|15.936626|73.516695| |1.588290|1.774982|1.851371|2.067438|2.998824|2.063932|2.531167|2.135261|2.905992|16.333993|3.858113|3.803935|2.913488|3.236419|4.212035|5.037017|4.014090|3.142578|10.753519|12.512363|14.253706|36.858105| |1.496588|1.649357|1.716415|1.882794|2.686134|1.863833|2.327129|1.904953|2.644671|14.578584|3.504087|3.374795|2.518989|2.829443|3.558457|3.901794|3.181629|2.628442|7.173820|7.912798|12.763318|13.182883|53.358707| |1.334255|1.453297|1.499843|1.626391|2.316514|1.626701|2.051025|1.673491|2.270684|12.476778|3.015951|2.934848|2.089419|2.289311|2.745322|2.978270|2.569233|2.184206|5.121350|4.823817|8.008053|7.131479|15.788286|388.023441| |1.273824|1.376690|1.424961|1.531397|2.153473|1.511115|1.923694|1.535874|2.148152|11.716642|2.870973|2.739070|1.931192|2.135975|2.520527|2.629136|2.269348|1.976851|4.311858|4.010298|7.232021|5.067433|10.626781|94.795906|73.516695| |1.281337|1.398872|1.444126|1.573926|2.253259|1.579674|1.981503|1.637589|2.202462|12.276342|2.964855|2.923840|2.049216|2.212567|2.627953|2.899383|2.554468|2.167916|4.970702|4.434672|7.090250|6.564454|10.309387|94.548712|13.604996|73.516695| |1.335700|1.446182|1.471595|1.582171|2.271273|1.622561|2.058048|1.688997|2.170769|11.736731|2.803019|2.784259|1.944882|2.086571|2.451262|2.694633|2.404123|2.057381|4.538793|3.963000|6.433222|5.486212|9.660305|76.592976|12.955934|13.103829|36.858105| |1.357938|1.460090|1.479530|1.575173|2.248227|1.616438|2.070190|1.671283|2.149029|11.435415|2.734670|2.696666|1.878988|2.022132|2.351566|2.533463|2.263506|1.965633|4.142980|3.580463|6.042561|4.495041|7.928592|49.643276|11.076632|8.779560|13.708836|36.858105| |1.337139|1.427658|1.431270|1.511684|2.165124|1.577014|2.033904|1.642256|2.039560|10.751454|2.557633|2.554635|1.744787|1.848973|2.109590|2.277247|2.086990|1.834010|3.631862|2.994371|5.027520|3.594790|5.731984|33.754918|7.713142|6.812378|7.973982|13.798523|36.858105| |1.296750|1.384858|1.380767|1.460643|2.108610|1.545149|1.987964|1.629870|1.961291|10.387345|2.457639|2.496329|1.678566|1.752635|1.983718|2.172660|2.032827|1.786401|3.456794|2.765820|4.541427|3.350992|5.015236|29.962753|6.560128|6.596338|6.920766|7.940935|13.708507|36.858105| |1.276794|1.372290|1.373706|1.465469|2.126185|1.549380|1.975963|1.644785|1.976911|10.606517|2.506014|2.563895|1.724022|1.793239|2.041330|2.269737|2.130670|1.852912|3.672501|2.928223|4.697970|3.700366|5.372559|33.690178|6.892721|7.932710|7.972658|6.851163|7.915562|13.773203|36.858105| |1.294728|1.400958|1.416203|1.523223|2.205019|1.586830|2.009151|1.674158|2.076404|11.264700|2.672577|2.708480|1.853808|1.950528|2.259088|2.524705|2.320984|1.989901|4.207395|3.472201|5.497012|4.715423|7.060544|49.581319|8.992845|11.745352|13.766707|7.881207|6.849647|7.938568|13.726931|36.858105| |17.571904|8.955144|5.910057|4.364502|5.560663|4.849055|9.639924|3.834272|4.672506|19.113165|4.274461|4.590470|2.520272|2.345507|2.155544|2.111109|2.235522|2.448303|2.600515|1.767649|3.126630|1.603710|2.067568|9.639509|2.301889|2.301930|1.368017|1.400237|1.386428|1.342382|1.313337|1.324842|0.500000| |17.572765|8.956410|5.918238|4.368028|5.559422|4.848863|9.634084|3.835721|4.668976|19.369753|4.317990|4.837403|2.448595|2.224687|2.017327|1.984042|2.138415|2.388585|2.431234|1.641105|2.888890|1.494470|1.914126|8.984597|2.141737|2.169250|1.267711|1.284541|1.269196|1.238477|1.222822|1.236424|0.302728|0.500000| |17.593185|8.837772|7.202867|4.728920|5.455539|4.317691|7.788283|3.322783|5.223858|20.605506|4.720434|4.901958|2.574429|2.394844|2.143688|2.051955|2.161899|2.418874|2.495556|1.701287|3.041387|1.531390|1.976625|9.217325|2.214209|2.209978|1.290186|1.313333|1.288799|1.244739|1.224546|1.245393|0.299834|0.299873|0.500000| |6.879232|8.875364|17.751564|8.804572|7.759081|5.106837|7.754415|3.640960|9.754736|31.589719|7.134266|7.000958|3.612741|3.286953|2.765168|2.555151|2.700867|3.176879|2.981637|2.002722|3.610676|1.751998|2.233654|10.237146|2.452120|2.459861|1.405793|1.417075|1.368200|1.314806|1.305321|1.347530|0.150185|0.150589|0.216071|0.500000| |3.490047|4.488869|4.113604|4.841778|9.566435|8.949050|8.341506|17.560554|5.292152|26.457413|5.179962|7.526275|3.730608|3.023690|2.802230|3.054204|3.791571|4.387268|3.650415|2.276447|3.778511|2.067429|2.495924|11.535599|2.642555|2.853510|1.626839|1.594890|1.562996|1.560491|1.588913|1.622799|0.091929|0.096683|0.083549|0.093168|0.500000| |4.015370|4.969465|4.091380|4.349953|7.839694|8.925841|10.370965|17.636144|4.632393|21.779091|4.458872|5.756307|3.119530|2.682263|2.544080|2.739241|3.210056|3.495491|3.374538|2.158652|3.608934|1.983592|2.437726|11.314921|2.604598|2.762128|1.624716|1.618218|1.607138|1.601673|1.606491|1.617652|0.111565|0.111192|0.091923|0.092660|0.299333|0.500000| |3.459612|4.456060|4.104877|4.863620|9.702361|8.937571|8.243651|17.565271|5.340002|26.134109|5.152201|6.774046|4.069991|3.395861|3.257754|3.653252|4.535751|4.915853|4.377027|2.686019|4.405828|2.413398|2.890683|13.116372|2.979492|3.200230|1.867604|1.843017|1.806125|1.792184|1.812879|1.850477|0.095499|0.091243|0.082999|0.092956|0.302385|0.298956|0.500000| |3.797633|4.851557|7.415322|9.269972|8.095813|4.430714|5.586711|3.402546|25.974866|60.763834|14.298203|10.607427|5.551222|4.908459|3.684059|3.213272|3.378921|4.238675|3.560058|2.355154|4.291209|1.996974|2.508850|11.321867|2.704185|2.738093|1.517644|1.508702|1.431331|1.371407|1.377635|1.446359|0.092879|0.092909|0.109211|0.220354|0.090993|0.082370|0.091458|0.500000| |2.420645|2.881419|3.466331|4.252607|5.363134|3.146152|3.778127|2.797047|7.601147|47.470521|12.992415|8.142751|8.924754|17.750639|8.959081|5.660776|4.968835|5.643348|5.658175|3.747372|7.225117|2.887629|3.554512|15.242618|3.625022|3.663340|1.948272|1.904633|1.743385|1.643896|1.671156|1.812036|0.064282|0.060976|0.067189|0.094203|0.075217|0.067960|0.082564|0.148391|0.500000| |2.047379|2.369535|2.652339|3.101436|4.245968|2.680172|3.234966|2.545685|4.783060|27.906798|6.862921|5.726208|5.651123|8.941339|17.838420|8.891531|5.631157|4.937261|9.527090|6.865314|15.115647|4.444139|5.327759|20.994348|4.908118|4.926046|2.571228|2.480063|2.189703|2.028145|2.076251|2.319606|0.056091|0.052110|0.055900|0.070717|0.067843|0.063096|0.078278|0.091636|0.216142|0.500000| |2.174398|2.601982|2.737631|3.349333|5.416739|3.536775|3.909359|3.878006|4.608469|27.915456|5.758886|6.904136|5.672473|4.964966|5.625505|8.882972|17.704266|8.969141|10.046365|4.838002|7.093237|4.067853|4.303806|18.511014|4.017214|4.673173|2.481555|2.309741|2.148561|2.127341|2.256363|2.447117|0.059375|0.057088|0.056585|0.068188|0.108533|0.091468|0.130588|0.081218|0.107777|0.123811|0.500000| |2.645789|3.341985|3.674289|4.983185|8.657061|4.902700|5.016829|4.999376|6.964342|47.333847|8.194483|13.278292|8.929527|5.646229|4.932996|5.630577|8.923977|17.782552|5.742644|3.278825|5.367525|2.772050|3.193528|14.197153|3.216822|3.551039|1.907409|1.824066|1.722552|1.695137|1.759882|1.869438|0.069556|0.069570|0.068566|0.088706|0.149708|0.108629|0.153949|0.113493|0.124291|0.107344|0.215634|0.500000| |1.866746|2.153569|2.256247|2.622977|3.968581|2.675720|3.143426|2.835465|3.665530|21.277969|4.764330|5.014762|4.108254|4.304162|5.752223|9.369602|7.711691|4.953188|26.052171|9.481627|10.880841|7.752316|6.774239|26.622122|5.451230|6.667595|3.432875|3.071499|2.731682|2.662874|2.883468|3.296015|0.051851|0.048770|0.049309|0.057879|0.076855|0.070752|0.092391|0.067568|0.098318|0.143226|0.237195|0.116975|0.500000| |1.504189|1.679086|1.754543|1.963365|2.847703|1.954668|2.393557|2.029772|2.776511|15.874939|3.771917|3.744465|2.801921|3.068117|3.898688|4.651410|3.845566|3.040262|9.335298|8.953712|11.441124|17.540781|12.285875|47.476280|8.491775|13.326126|4.910103|3.898753|3.195092|3.073317|3.495759|4.498115|0.041948|0.039548|0.040343|0.046214|0.055335|0.052329|0.063175|0.053074|0.076289|0.112484|0.109868|0.075289|0.197319|0.500000| 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|1.377253|1.478643|1.506329|1.599526|2.262885|1.618508|2.080053|1.653856|2.193969|11.625069|2.799929|2.715711|1.909173|2.082862|2.428725|2.560384|2.252511|1.968930|4.140877|3.663821|6.445475|4.396026|8.226356|47.462246|12.217311|8.066934|8.902438|17.745463|8.907747|5.640699|4.942974|5.627204|0.039462|0.036034|0.037170|0.040272|0.043701|0.044373|0.050497|0.042995|0.054962|0.072385|0.062811|0.050410|0.083014|0.104356|0.123121|0.152835|0.500000| |1.339972|1.420874|1.419736|1.487220|2.118979|1.550559|2.016723|1.605263|1.999510|10.434333|2.487375|2.472736|1.678741|1.779452|2.009708|2.139479|1.967418|1.750282|3.341062|2.729561|4.675108|3.139017|4.958175|27.879952|6.718869|5.707346|5.660738|8.942923|17.729025|8.895907|5.637473|4.940797|0.038778|0.035279|0.035933|0.037806|0.042230|0.043867|0.048801|0.039127|0.046931|0.058035|0.055831|0.045757|0.069039|0.077557|0.094013|0.092147|0.214735|0.500000| 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