Version2.2 2021-02-10T05:54:22Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 26-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(sc(n1)c2ccc(c(c2)OC)OC)C(=O)NCc3ccc[nH+]c3N(C)C C46816710 RHF 6-31G(d) (6D,7F) Cc1c(sc(n1)c2ccc(c(c2)OC)OC)C(=O)NCc3ccc[nH+]c3N(C)C C01[X(C21H25N4O3S1)] 156 C1 489 COc1cc(ccc1OC)c1nc(c(s1)C(=O)NCc1ccc[nH+]c1N(C)C)C COc1cc(ccc1OC)c1nc(c(s1)C(=O)NCc1ccc[nH+]c1N(C)C)C COc1ccc(cc1OC)c2sc(C(=O)NCc3ccc[nH+]c3N(C)C)c(C)n2 InChIKey=USJMMZJNVHGIJV-UHFFFAOYSA-O InChI=1S/C21H24N4O3S/c1-13-18(20(26)23-12-15-7-6-10-22-19(15)25(2)3)29-21(24-13)14-8-9-16(27-4)17(11-14)28-5/h6-11H,12H2,1-5H3,(H,23,26)/p+1 InChI=1/C21H24N4O3S/c1-13-18(20(26)23-12-15-7-6-10-22-19(15)25(2)3)29-21(24-13)14-8-9-16(27-4)17(11-14)28-5/h6-11H,12H2,1-5H3,(H,23,26)/p+1/fC21H25N4O3S/h22-23H/q+1 Cc1c(sc(n1)c2ccc(c(c2)OC)OC)C(=O)NCc3ccc[nH+]c3N(C)C C01[X(C21H25N4O3S1)] 156 C01 489 COc1cc(ccc1OC)c1nc(c(s1)C(=O)NCc1ccc[nH+]c1N(C)C)C CO[C]1[CH][C]([CH][CH][C]1OC)[C]1[N][C](=C(S1)C(=O)NC[C]1[CH][CH]=CN[C]1[N](C)C)C CO[C]1[CH][CH][C]([CH][C]1OC)[C]2[N]C(=C(S2)C(=O)NC[C]3[CH]C=CN[C]3N(C)C)C InChIKey=QZMBFRVKJMNIAN-UHFFFAOYSA-N InChI=1S/C21H25N4O3S/c1-13-18(20(26)23-12-15-7-6-10-22-19(15)25(2)3)29-21(24-13)14-8-9-16(27-4)17(11-14)28-5/h6-11,22H,12H2,1-5H3,(H,23,26) InChI=1/C21H25N4O3S/c1-13-18(20(26)23-12-15-7-6-10-22-19(15)25(2)3)29-21(24-13)14-8-9-16(27-4)17(11-14)28-5/h6-11,22H,12H2,1-5H3,(H,23,26)/f/h23H 2783.7364132784 -1649.4697614 1-A 20856.8288 109 380 489 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.05916 -20.64899 -20.64002 -20.62759 -15.81347 -15.75604 -15.69576 -15.63844 -11.52555 -11.46044 -11.45916 -11.42410 -11.40840 -11.40785 -11.40380 -11.39748 -11.39382 -11.38635 -11.37018 -11.36811 -11.35757 -11.34124 -11.33592 -11.32897 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0.8342 0.7262 0.6429 0.6343 0.7882 0.7057 0.3744 0.5635 0.7386 0.4046 0.7739 0.4126 0.3055 0.2482 0.5020 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 6 16 6 7 6 6 6 6 6 6 8 6 8 6 6 8 7 6 6 6 6 6 7 1 6 7 6 6 1 1 1 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 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 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 14.00307 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 1.00783 1.00783 1.00783 5730.3722 33275.1009 36722.2705 0.99999 -0.00067 -0.00365 0.00069 0.99999 0.00500 0.00365 -0.00501 0.99998 1 0.01511 0.00260 0.00236 0.31494 0.05424 0.04915 14.88 23.31 39.37 46.51 68.54 88.17 105.70 112.40 120.94 123.20 132.26 165.99 179.04 223.60 257.67 263.02 285.05 305.88 314.24 328.37 348.42 356.29 369.45 388.73 409.13 424.70 436.53 455.41 480.62 509.29 538.39 581.46 588.43 595.49 603.47 665.72 704.37 745.32 757.55 805.26 813.93 826.16 851.42 864.32 883.04 911.55 941.97 967.81 978.02 1000.07 1062.71 1068.83 1115.85 1130.63 1143.01 1216.45 1220.67 1225.31 1256.81 1284.33 1313.34 1319.77 1362.14 1459.67 1501.64 1505.27 1506.62 1527.85 1575.83 1613.54 1621.96 1639.45 1657.67 1665.23 1669.92 1687.32 1691.11 1712.51 1747.45 1773.97 1785.56 1818.51 1819.47 1858.22 1861.29 1861.76 1879.21 1889.43 1897.14 1908.81 1935.73 1945.84 1954.93 1983.31 2002.24 2025.62 2048.58 2068.77 2085.70 2133.52 2137.62 2201.12 2245.99 2249.09 2282.63 2302.74 2308.57 2315.10 2339.71 2343.14 2353.23 2356.01 2366.94 2370.84 2375.93 2376.63 2377.48 2384.50 2385.65 2390.35 2406.02 2414.81 2435.30 2463.24 2509.27 2519.30 2570.39 2584.29 2609.03 2645.55 2775.34 4606.53 4619.11 4623.06 4639.44 4650.11 4680.13 4711.16 4716.93 4722.46 4734.25 4786.63 4804.67 4805.35 4811.77 4850.27 4851.24 4854.42 4869.93 4900.86 4913.06 4932.05 4953.18 4956.45 5532.67 5552.01 0.475836 0.503100 0.504045 0.414380 -1648.993925 -1648.966661 -1648.965717 -1649.055381 3.007345D-04 MUNgauss RevisionA2.1 retrievium 10-Feb-2021 DUDE Cc1c(sc(n1)c2ccc(c(c2)OC)OC)C(=O)NCc3ccc[nH+]c3N(C)C C46816710 RHF 6-31G(d) (6D,10F) C1 413.164738 |X|Y|Z| 131.754989 51.966555 28.223305 57.813992 20 6 7 16 16 3 1 |36.858105| |12.713750|36.858105| |7.403579|14.024322|36.858105| |4.731717|7.484664|10.880362|388.023441| |5.316907|8.597423|7.782596|77.771405|36.858105| |7.803423|13.917266|8.287162|53.227155|14.833823|53.358707| |3.914124|5.261397|4.887314|48.012909|12.969723|10.680549|36.858105| |3.140191|4.050669|4.093999|42.808238|7.639424|7.060668|13.838742|36.858105| |2.621608|3.187256|3.160319|29.743721|5.058666|5.369192|7.929917|13.684035|36.858105| |2.551102|2.997635|2.851645|24.953840|4.474419|5.123139|6.829628|7.916254|13.817296|36.858105| |2.928648|3.412732|3.088725|25.878088|5.097201|6.141653|7.890188|6.847936|7.894660|13.451957|36.858105| |3.695104|4.521147|3.926103|33.075283|7.716280|9.091415|13.546748|7.933050|6.880811|7.912340|13.904135|36.858105| |2.646697|2.937687|2.631908|20.940252|3.908753|5.063774|5.185649|4.624683|5.296921|8.175121|14.211994|7.921300|73.516695| |2.827502|3.020474|2.618557|19.823756|3.721137|5.175689|4.506357|3.795770|3.985080|5.241904|8.037996|6.750859|24.173504|36.858105| |2.183954|2.486930|2.377296|20.084973|3.409834|4.086266|4.623877|5.208384|7.919351|14.287895|8.185449|5.313764|13.190412|4.803053|73.516695| |1.941193|2.204130|2.159092|18.348931|2.941410|3.509370|3.790852|4.514397|6.734398|8.035432|5.239707|3.989058|8.537796|3.552445|24.152514|36.858105| |5.982931|7.509091|12.957513|47.736298|4.884727|6.979103|3.575383|3.196658|2.591874|2.354125|2.496367|3.013491|3.889109|2.184971|3.593329|1.873092|36.858105| |6.231119|6.388055|8.075393|34.385814|3.994606|6.009385|3.057632|2.725231|2.276078|2.112966|2.260216|2.690214|3.597330|2.054621|3.273218|1.705737|15.854224|73.516695| |4.216100|5.151641|7.889098|44.250282|4.198634|5.538336|3.266387|3.085447|2.523367|2.247540|2.315104|2.720158|3.600344|1.987146|3.459865|1.837205|13.795149|15.089224|53.358707| |3.470109|3.860834|5.077097|30.089008|3.191028|4.299129|2.619485|2.511738|2.128865|1.923526|1.970846|2.258685|3.125254|1.734491|3.020923|1.620418|7.803683|12.448702|17.901455|36.858105| |2.775301|3.093204|3.910687|25.943203|2.775355|3.634452|2.370412|2.345695|2.020879|1.812304|1.822873|2.047853|2.897570|1.591283|2.875384|1.565335|5.143293|8.310976|10.454186|12.522172|36.858105| |2.458017|2.745504|3.382482|23.722797|2.578809|3.326622|2.258024|2.279468|1.985862|1.771643|1.760243|1.953068|2.800031|1.526264|2.828492|1.555137|4.114431|6.562697|7.890871|7.675095|13.953539|36.858105| |2.091441|2.309985|2.755309|19.873668|2.232208|2.867596|2.008823|2.058661|1.829618|1.636045|1.609141|1.757105|2.577152|1.399083|2.643092|1.469575|3.198561|5.228988|5.632149|4.989577|7.766586|13.464558|36.858105| |1.987582|2.173308|2.564478|18.346427|2.089508|2.700403|1.888737|1.930530|1.727386|1.553747|1.530294|1.665021|2.463160|1.340472|2.521515|1.403156|2.975251|4.979620|5.053980|4.432516|6.838402|8.102430|14.197951|36.858105| |2.146090|2.336819|2.778903|19.363710|2.192894|2.860249|1.955168|1.972841|1.752139|1.582158|1.571882|1.723823|2.529863|1.384297|2.556197|1.411644|3.312606|5.641239|5.600197|5.023246|8.047491|7.155001|8.146389|13.990652|53.358707| |2.011890|2.170620|2.536997|17.703408|2.044930|2.677069|1.839946|1.856922|1.663498|1.510292|1.500063|1.635909|2.426569|1.329427|2.453032|1.357203|2.968521|5.138892|4.805204|4.133504|5.821664|5.206871|5.922047|9.446530|26.005069|0.500000| |2.518519|2.756721|3.371873|22.591437|2.496264|3.283831|2.168257|2.152509|1.880005|1.697137|1.704056|1.896837|2.728586|1.500587|2.714174|1.483174|4.260015|7.265404|7.519621|7.304549|13.282072|7.967317|6.773586|7.904102|19.218759|0.262426|36.858105| |2.621446|2.816031|3.387380|21.933088|2.480488|3.320245|2.143355|2.097154|1.834829|1.672958|1.695827|1.893838|2.729113|1.512321|2.676704|1.453569|4.304236|7.758834|6.901456|6.185369|7.708131|5.210013|4.600141|5.317098|11.316893|0.216569|14.263525|53.358707| |2.255455|2.368677|2.734134|17.990885|2.118978|2.852223|1.872325|1.839038|1.638518|1.508963|1.526902|1.683214|2.484320|1.380241|2.441825|1.332097|3.293979|6.069468|4.979630|4.258898|5.052846|3.972759|3.835730|4.673320|9.479337|0.226207|7.824658|17.761660|36.858105| |3.140873|3.394732|4.147657|25.574951|2.872819|3.896764|2.419627|2.319675|2.000213|1.827890|1.875882|2.128073|3.004098|1.673828|2.894981|1.554172|5.424817|10.044410|7.977800|6.228133|6.186929|4.327422|3.684447|3.949966|7.174591|0.139162|7.709347|17.630219|7.734882|36.858105| |17.550916|8.998137|5.951837|29.865156|4.822875|9.314490|3.720704|2.993090|2.540437|2.507152|2.902833|3.624747|4.733613|2.888069|3.842572|1.914381|4.990143|9.491336|5.001952|3.095167|2.553102|2.255265|1.950716|1.881297|2.784134|0.053909|2.382013|3.438886|2.212666|3.061357|0.500000| |17.581994|9.010608|5.771514|29.665397|4.953334|9.857760|3.837010|3.059343|2.597942|2.575513|3.004272|3.773966|4.901147|3.006205|3.938423|1.953875|4.746383|8.574828|4.920538|3.058681|2.492513|2.261254|1.942529|1.835013|2.658489|0.050910|2.253895|3.147684|2.016245|2.687714|0.302702|0.500000| |17.692419|8.850390|6.905190|30.532345|4.367531|7.730832|3.321097|2.781625|2.348525|2.264426|2.535956|3.096688|4.106108|2.440277|3.494751|1.774599|6.721409|14.263849|6.230904|3.891449|3.007305|2.619779|2.203372|2.094104|3.101628|0.059095|2.712013|3.868222|2.426464|3.416073|0.301060|0.298543|0.500000| |3.044541|3.969811|4.291143|49.177207|6.952992|6.451375|8.896046|17.722498|8.964563|5.659410|4.939706|5.622807|6.521689|3.133939|7.485424|3.927492|3.411838|5.059680|4.649882|2.746661|2.600428|2.546725|2.294745|2.136538|2.955957|0.056397|2.367394|3.096112|1.973707|2.498082|0.079760|0.080991|0.076586|0.500000| |2.328158|2.788154|2.831606|26.427773|4.122467|4.497262|5.662299|8.944635|17.773987|8.936424|5.617226|4.960570|7.593807|3.326018|12.587696|7.493915|2.392606|3.747402|3.241720|2.037711|1.969039|1.958149|1.827351|1.725988|2.362134|0.045849|1.839878|2.426501|1.600223|1.917805|0.062660|0.063827|0.058948|0.218351|0.500000| |4.224506|4.967577|4.021349|30.978660|7.231697|10.386126|8.930810|5.670963|4.963130|5.623630|8.954627|17.803769|12.567840|7.496998|7.606567|3.327669|3.078604|4.983429|3.678365|2.255814|2.016739|1.905805|1.706646|1.621757|2.299531|0.044594|1.870562|2.564991|1.678182|2.134109|0.116942|0.123123|0.095234|0.124188|0.107775|0.500000| |2.476161|2.593507|2.283551|17.128230|3.073725|4.273666|3.613878|3.188624|3.414991|4.412537|5.899994|4.920088|17.017617|17.658666|7.794876|3.352713|1.947882|3.286489|2.431870|1.580254|1.459759|1.405277|1.297073|1.246388|1.747960|0.034374|1.383579|1.898855|1.283152|1.533238|0.070493|0.073066|0.060403|0.075109|0.082062|0.146393|0.500000| |3.058989|3.234934|2.754095|20.484531|3.898066|5.585319|4.573663|3.747358|3.794746|4.750788|7.059395|6.750288|16.437285|17.562224|7.536685|3.243000|2.285903|3.821777|2.811145|1.800437|1.635484|1.570563|1.430727|1.362760|1.912174|0.037317|1.528837|2.089898|1.394634|1.697885|0.085271|0.092979|0.072781|0.086715|0.088137|0.225145|0.299847|0.500000| |3.046142|3.229939|2.757701|20.556978|3.896739|5.560801|4.571078|3.744067|3.790921|4.745678|7.052548|6.747157|16.436769|17.561603|7.529512|3.239975|2.289301|3.850929|2.798512|1.788014|1.635359|1.553433|1.421062|1.369026|1.939060|0.038102|1.551428|2.147011|1.440747|1.763688|0.088759|0.088765|0.072192|0.086629|0.088046|0.225290|0.299865|0.298762|0.500000| |1.921893|2.194518|2.175462|18.694096|2.932967|3.464829|3.739562|4.576450|6.729077|7.047938|4.743994|3.793839|7.528658|3.240157|16.437438|17.566454|1.894497|3.061376|2.542497|1.645896|1.602631|1.588781|1.507974|1.447582|1.986270|0.039090|1.528997|2.042990|1.377889|1.605731|0.052911|0.053100|0.048964|0.113494|0.224876|0.088095|0.084468|0.081808|0.084979|0.500000| |1.925548|2.196331|2.173609|18.633797|2.933168|3.471166|3.739603|4.576487|6.728453|7.048500|4.745110|3.794417|7.530650|3.241921|16.437614|17.566774|1.892488|3.046769|2.551553|1.655346|1.602386|1.606655|1.519020|1.439711|1.956863|0.038232|1.507016|1.993256|1.337176|1.555394|0.052156|0.053978|0.049156|0.113529|0.224896|0.088112|0.084518|0.085109|0.081777|0.298540|0.500000| |1.782628|1.989578|1.939114|16.080404|2.559506|3.129098|3.186591|3.620485|4.913046|5.906159|4.416147|3.421210|7.808548|3.356510|17.016896|17.663706|1.702057|2.783145|2.269388|1.486121|1.438106|1.429613|1.357485|1.300634|1.780073|0.035047|1.368855|1.830766|1.241247|1.432935|0.049062|0.050051|0.045473|0.089318|0.146345|0.082161|0.091288|0.084616|0.084547|0.299901|0.299906|0.500000| |3.908214|4.958319|7.501572|50.964528|4.498657|5.638958|3.529054|3.410893|2.749580|2.403362|2.443143|2.866773|3.753934|2.044835|3.675171|1.960197|9.366732|10.962963|26.011335|9.132597|6.821340|5.939670|4.252086|3.672636|5.273651|0.092125|4.876659|5.841593|3.230986|4.695185|0.094301|0.096118|0.113220|0.107769|0.072409|0.077676|0.050921|0.059132|0.058200|0.055294|0.056077|0.049078|0.500000| |3.594292|3.810773|4.802765|27.003160|3.002534|4.167008|2.466484|2.331342|1.993708|1.826220|1.889808|2.165527|3.025396|1.696682|2.881140|1.538689|7.592071|14.769220|12.631822|17.714271|8.821911|5.733692|4.194289|3.973344|6.406832|0.112199|6.898137|9.285795|4.690976|7.295279|0.090302|0.086682|0.115771|0.069593|0.052774|0.060848|0.043063|0.048870|0.048922|0.043404|0.043364|0.039397|0.180693|0.500000| |3.324426|3.617675|4.552236|27.291974|3.004383|4.079700|2.496714|2.394358|2.047427|1.860423|1.907539|2.174719|3.040834|1.691666|2.935241|1.575776|6.431017|10.582763|12.386170|17.558513|9.012652|7.410982|4.833619|4.091121|5.898403|0.100172|5.641619|6.486700|3.584817|4.648769|0.081129|0.083727|0.104128|0.072223|0.054512|0.060479|0.042940|0.049144|0.048060|0.044139|0.044970|0.040260|0.216424|0.306180|0.500000| |2.524882|2.831853|3.478409|24.488849|2.671520|3.441737|2.336735|2.356837|2.047791|1.825005|1.814363|2.016818|2.880478|1.569043|2.907121|1.595713|4.154882|6.514058|7.914165|7.248729|9.077812|17.716025|8.895326|5.746427|6.939387|0.111804|5.657396|5.696099|3.302668|3.727446|0.063417|0.065307|0.074609|0.073142|0.055984|0.054623|0.040070|0.045151|0.044087|0.044975|0.046094|0.040691|0.176761|0.147310|0.226493|0.500000| |1.935205|2.131623|2.501386|18.328217|2.096680|2.684343|1.915040|1.979714|1.778072|1.590692|1.554844|1.683372|2.496927|1.351124|2.585231|1.446602|2.823925|4.617964|4.824431|4.091531|5.575195|8.751763|17.783300|9.039021|7.808730|0.128663|4.905227|4.975062|3.176373|3.060243|0.050122|0.050519|0.056234|0.061230|0.049683|0.045258|0.034906|0.038407|0.037905|0.041137|0.041766|0.037196|0.103668|0.097072|0.114833|0.213230|0.500000| |1.792018|1.945256|2.254117|16.264303|1.892119|2.446417|1.734792|1.782687|1.615114|1.458778|1.430739|1.542467|2.315430|1.258623|2.386074|1.335532|2.556907|4.319710|4.193203|3.551202|4.945114|5.663266|8.897709|17.779769|12.561336|0.232755|5.727358|5.958370|4.179734|3.367497|0.047467|0.046261|0.052137|0.054526|0.045095|0.041683|0.032657|0.035432|0.035659|0.038339|0.038044|0.034530|0.085140|0.090888|0.092719|0.124334|0.210976|0.500000| |2.115071|2.243650|2.575331|17.460356|2.064442|2.748713|1.847327|1.832565|1.642234|1.508602|1.516238|1.660480|2.466273|1.363163|2.448919|1.342755|2.999927|5.401606|4.515327|3.674613|4.388936|3.623763|3.629758|4.517598|8.844232|0.232519|6.490331|12.202419|17.520672|6.464448|0.058080|0.052738|0.062188|0.054775|0.044801|0.045713|0.035257|0.038039|0.039548|0.038799|0.037363|0.034764|0.083471|0.108017|0.086944|0.084280|0.084807|0.116728|0.500000| |2.311559|2.379701|2.698203|17.352196|2.084911|2.848453|1.837225|1.784369|1.592906|1.479762|1.509579|1.667309|2.469150|1.381845|2.396802|1.300667|3.243775|6.189133|4.682155|3.919583|4.273370|3.397475|3.213974|3.726218|6.873078|0.154943|5.825930|12.555541|17.649646|7.568095|0.063722|0.057140|0.069547|0.052635|0.042969|0.046548|0.035727|0.038780|0.040255|0.037302|0.036116|0.033752|0.083494|0.124956|0.092776|0.081275|0.075904|0.094172|0.301829|0.500000| |2.080364|2.167186|2.478325|16.374163|1.946986|2.623953|1.733450|1.708385|1.532669|1.415240|1.429073|1.566549|2.334954|1.297812|2.301896|1.259970|2.969111|5.474656|4.523428|3.991463|4.837676|3.987732|3.990892|5.001548|9.918261|0.244334|7.201575|12.315202|17.602984|5.685003|0.056339|0.052289|0.062340|0.050852|0.041727|0.043384|0.033636|0.036520|0.037444|0.036088|0.035253|0.032711|0.082845|0.120621|0.097041|0.091881|0.092174|0.126903|0.297639|0.303696|0.500000| 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