Version2.0 2020-07-26T19:55:11Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 03-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1ccc(cc1)NC(=O)CSc2c3c(c4c5c(c([nH+]c4s3)N6CCOCC6)CCCC5)ncn2 C08817082 RHF 6-31G(d) (6D,7F) COc1ccc(cc1)NC(=O)CSc2c3c(c4c5c(c([nH+]c4s3)N6CCOCC6)CCCC5)ncn2 C01[X(C26H28N5O3S2)] 186 C1 604 COc1ccc(cc1)NC(=O)CSc1ncnc2c1sc1c2c2CCCCc2c([nH+]1)N1CCOCC1 COc1ccc(cc1)NC(=O)CSc1ncnc2c1sc1c2c2CCCCc2c([nH+]1)N1CCOCC1 COc1ccc(NC(=O)CSc2ncnc3c2sc4[nH+]c(N5CCOCC5)c6CCCCc6c34)cc1 InChIKey=KNBWNNJYXBUIBR-UHFFFAOYSA-O InChI=1S/C26H27N5O3S2/c1-33-17-8-6-16(7-9-17)29-20(32)14-35-26-23-22(27-15-28-26)21-18-4-2-3-5-19(18)24(30-25(21)36-23)31-10-12-34-13-11-31/h6-9,15H,2-5,10-14H2,1H3,(H,29,32)/p+1 InChI=1/C26H27N5O3S2/c1-33-17-8-6-16(7-9-17)29-20(32)14-35-26-23-22(27-15-28-26)21-18-4-2-3-5-19(18)24(30-25(21)36-23)31-10-12-34-13-11-31/h6-9,15H,2-5,10-14H2,1H3,(H,29,32)/p+1/fC26H28N5O3S2/h29-30H/q+1 COc1ccc(cc1)NC(=O)CSc2c3c(c4c5c(c([nH+]c4s3)N6CCOCC6)CCCC5)ncn2 C01[X(C26H28N5O3S2)] 186 C01 604 COc1ccc(cc1)NC(=O)CSc1ncnc2c1sc1c2c2CCCCc2c([nH+]1)N1CCOCC1 CO[C]1[CH][CH][C]([CH][CH]1)NC(=O)CS[C]1[N][CH][N][C]2[C]1S[C]1[C]2[C]2[C]([C](N1)N1CCOCC1)CCCC2 CO[C]1[CH][CH][C]([CH][CH]1)NC(=O)CS[C]2[N][CH][N][C]3[C]2S[C]4N[C]([C]5CCCC[C]5[C]34)N6CCOCC6 InChIKey=GWWSDHPYBPNPMT-UHFFFAOYSA-N InChI=1S/C26H28N5O3S2/c1-33-17-8-6-16(7-9-17)29-20(32)14-35-26-23-22(27-15-28-26)21-18-4-2-3-5-19(18)24(30-25(21)36-23)31-10-12-34-13-11-31/h6-9,15,30H,2-5,10-14H2,1H3,(H,29,32) InChI=1/C26H28N5O3S2/c1-33-17-8-6-16(7-9-17)29-20(32)14-35-26-23-22(27-15-28-26)21-18-4-2-3-5-19(18)24(30-25(21)36-23)31-10-12-34-13-11-31/h6-9,15,30H,2-5,10-14H2,1H3,(H,29,32)/f/h29H 3906.3972504544 -2292.5558568 1-A 41013.7494 137 467 604 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 6569.9302 68867.3662 74625.9986 1.00000 -0.00014 0.00100 0.00014 1.00000 0.00067 -0.00100 -0.00067 1.00000 1 0.01318 0.00126 0.00116 0.27470 0.02621 0.02418 12.49 18.39 30.78 45.21 54.94 61.44 85.10 88.69 103.32 109.75 123.73 137.82 141.85 161.44 173.31 208.69 233.40 277.27 280.39 325.84 330.98 338.46 374.53 376.67 399.06 401.88 424.10 442.06 459.37 498.47 520.64 566.51 571.24 584.09 601.16 611.38 638.38 647.93 670.53 700.25 711.21 727.10 753.98 778.09 795.21 823.27 827.02 835.28 848.46 854.41 865.00 930.21 931.50 947.75 982.48 1002.66 1045.90 1078.19 1085.57 1107.92 1128.39 1131.92 1195.92 1203.79 1222.44 1265.48 1271.21 1275.95 1322.46 1328.66 1338.21 1349.64 1355.21 1369.63 1372.46 1408.64 1427.50 1444.66 1466.39 1471.10 1507.60 1519.87 1535.35 1573.87 1597.70 1600.33 1603.98 1613.59 1620.47 1675.81 1681.64 1698.82 1722.93 1735.48 1740.99 1757.52 1775.15 1801.88 1811.01 1826.54 1835.73 1836.47 1858.61 1860.92 1861.66 1874.29 1875.99 1900.69 1919.80 1930.05 1944.56 1960.16 1972.75 1978.30 2016.46 2025.54 2043.30 2050.37 2069.80 2071.51 2092.57 2102.03 2107.88 2135.56 2158.87 2166.54 2183.09 2188.84 2209.96 2221.64 2236.25 2243.34 2248.68 2274.06 2280.80 2282.33 2304.80 2315.97 2346.86 2348.58 2361.25 2362.43 2368.79 2375.62 2377.19 2386.91 2387.02 2392.41 2429.83 2441.18 2459.55 2483.72 2514.56 2545.79 2576.68 2586.34 2629.11 2824.02 4560.20 4609.66 4617.74 4618.77 4620.55 4622.19 4628.78 4630.97 4645.21 4705.63 4707.91 4708.55 4710.30 4713.40 4714.84 4739.94 4767.74 4771.32 4788.18 4799.87 4831.40 4846.38 4885.76 4906.98 4913.50 4925.45 5516.58 5563.43 0.558027 0.588126 0.589070 0.491700 -2291.997829 -2291.967731 -2291.966787 -2292.064157 3.265806D-04 MUNgauss RevisionA2.0 retrievium 26-Jul-2020 DUDE COc1ccc(cc1)NC(=O)CSc2c3c(c4c5c(c([nH+]c4s3)N6CCOCC6)CCCC5)ncn2 C08817082 RHF 6-31G(d) (6D,10F) C1 522.163359 |X|Y|Z| 59.621659 20.677831 192.435128 61.905770 33 6 7 8 16 25 5 1 2 |36.858105| |13.599803|73.516695| |8.015843|25.184679|36.858105| |5.258324|14.589437|13.661430|36.858105| |3.984083|9.419475|7.911315|13.853295|36.858105| |3.786736|8.206443|6.839612|7.948021|13.681970|36.858105| |4.511064|9.249028|7.944784|6.919051|7.970196|13.821143|36.858105| |6.719819|13.999855|13.761134|7.944428|6.863038|7.903732|13.704810|36.858105| |2.965178|6.100779|4.525650|5.132937|7.743774|13.369452|7.883948|5.146038|53.358707| |2.566025|5.252378|3.706273|4.319799|6.198038|7.715128|5.307623|3.964145|19.211248|36.858105| |2.551691|5.304912|3.686140|4.473025|6.320037|6.616537|4.669745|3.740357|11.459332|15.919512|73.516695| |2.168830|4.300829|2.910916|3.241262|4.208773|5.038349|4.026676|3.145507|10.785036|12.492743|14.241814|36.858105| |1.890738|3.734965|2.445409|2.741505|3.390689|3.684354|3.055616|2.547550|6.559432|7.051289|12.140618|10.500325|388.023441| |1.657462|3.208881|2.061681|2.246640|2.675426|2.926956|2.555613|2.169285|5.032744|4.638564|7.585585|6.928829|77.409923|36.858105| |1.494274|2.876618|1.817785|1.972763|2.292251|2.444076|2.170851|1.889845|4.003672|3.563417|6.145948|4.654680|49.686099|13.600917|36.858105| |1.373452|2.617428|1.638771|1.755350|2.007003|2.143700|1.944328|1.709925|3.450270|2.934619|4.991664|3.726190|33.870671|7.987539|13.781355|36.858105| |1.261508|2.396702|1.483971|1.586797|1.787217|1.878089|1.716481|1.534121|2.943903|2.473475|4.317363|2.972321|26.696269|5.201627|8.079913|13.016277|36.858105| |1.157507|2.183879|1.341067|1.422403|1.582233|1.658170|1.535081|1.385827|2.559413|2.101258|3.661042|2.465424|20.933477|3.824226|5.086443|7.247331|13.408343|36.858105| |1.090130|2.054107|1.252582|1.328103|1.464212|1.518901|1.410514|1.285823|2.310533|1.888524|3.337530|2.157745|18.255078|3.129850|4.011450|4.955992|7.843576|13.684832|36.858105| |1.105242|2.090915|1.273407|1.357865|1.495923|1.537760|1.420074|1.298422|2.327378|1.920473|3.451052|2.163917|18.768367|3.097611|4.010255|4.513807|6.859381|7.884159|13.515279|36.858105| |1.191344|2.267950|1.389137|1.492651|1.658507|1.702280|1.555664|1.413984|2.596449|2.182335|3.960237|2.473823|22.439060|3.694207|5.050671|5.297878|8.076608|6.948442|8.017854|14.127368|53.358707| |1.195471|2.281716|1.393970|1.503680|1.665609|1.693947|1.543906|1.409895|2.562835|2.160911|3.982751|2.402832|21.923511|3.424157|4.487937|4.388807|5.856947|5.094259|5.814677|9.416327|25.961460|0.500000| |1.279140|2.442805|1.510242|1.627478|1.832049|1.900528|1.723590|1.547252|2.955392|2.521689|4.523501|2.956418|27.913307|4.966627|7.806816|8.224856|13.931109|7.935151|6.891525|8.045848|19.248532|0.261148|36.858105| |1.434423|2.770353|1.731832|1.893144|2.169131|2.244946|1.992951|1.768857|3.546800|3.158557|5.797785|3.739352|40.322768|6.686361|10.842923|7.235663|7.219109|4.796596|4.237313|4.787671|9.551995|0.186684|10.994977|388.023441| |1.042237|1.967436|1.190071|1.266538|1.382671|1.410787|1.308960|1.207420|2.107981|1.725084|3.123909|1.904113|16.220490|2.570402|3.168520|3.418224|4.602218|5.157759|7.776158|13.949532|11.201661|0.214446|5.323701|26.985892|53.358707| |1.049874|1.984151|1.197019|1.275863|1.387586|1.407129|1.305104|1.209031|2.086739|1.713128|3.143694|1.861413|15.951526|2.438034|2.950426|3.026231|3.834665|3.945745|5.102968|7.777116|9.409850|0.222165|4.671637|26.278346|17.675119|36.858105| |0.974242|1.832272|1.098167|1.163902|1.254443|1.269474|1.186906|1.107796|1.864047|1.511811|2.769827|1.624058|13.563319|2.046759|2.397076|2.468286|3.000434|3.168871|3.994241|5.160343|6.113059|0.135591|3.426349|20.326588|10.662474|12.498885|36.858105| |0.931954|1.752103|1.047318|1.110297|1.193496|1.203814|1.125956|1.053937|1.762849|1.421194|2.595598|1.523531|12.579434|1.899337|2.202580|2.285424|2.753008|2.956397|3.722135|4.583242|5.315833|0.115249|3.063699|18.268513|9.277325|7.934597|13.677497|73.516695| |0.924394|1.736103|1.039702|1.100765|1.186262|1.201794|1.124760|1.049797|1.768373|1.421832|2.574062|1.538871|12.639649|1.946616|2.270721|2.418175|2.964835|3.328752|4.376499|5.152154|5.510389|0.112886|3.191721|18.355973|10.605967|6.726342|8.206749|24.259161|36.858105| |0.985191|1.857663|1.118715|1.189952|1.292437|1.312132|1.219813|1.131082|1.948558|1.579232|2.852707|1.730112|14.437182|2.265934|2.713446|2.931210|3.759028|4.290954|6.055141|7.768231|7.503730|0.148170|4.101606|22.226060|17.552527|7.803109|6.758771|14.145090|12.538155|36.858105| |1.007190|1.886711|1.143363|1.204037|1.315454|1.363449|1.278526|1.174036|2.052691|1.652170|2.911587|1.862233|15.244408|2.546437|3.079557|3.694039|4.969192|7.510861|12.518031|7.515168|6.889546|0.116201|4.450072|22.536789|8.841173|4.424753|3.876132|6.699555|4.728676|5.981807|36.858105| |0.998469|1.861435|1.128630|1.180576|1.288636|1.346987|1.272566|1.166772|2.031252|1.619896|2.822669|1.836502|14.692073|2.483844|2.924964|3.590390|4.488253|6.663821|7.533787|5.015606|5.349184|0.092267|3.778450|20.219221|5.929165|3.362210|3.051349|5.236943|3.503890|4.050109|12.481555|36.858105| |1.037130|1.935972|1.178578|1.233928|1.353959|1.422399|1.340732|1.222469|2.163166|1.721251|2.965080|1.980251|15.680802|2.728150|3.191225|4.105817|4.924771|7.442567|6.583289|4.427536|5.074026|0.087031|3.840793|20.853111|5.010050|2.918430|2.599472|4.507185|2.951929|3.485983|7.668752|12.515028|36.858105| |1.130427|2.120356|1.300899|1.368598|1.517649|1.604008|1.499613|1.353551|2.475531|1.996103|3.420498|2.351611|19.022192|3.489988|4.258739|6.094008|7.541975|12.591705|7.507183|4.985865|6.096557|0.100768|5.045530|26.280831|5.200902|3.068678|2.621898|4.440439|2.822447|3.428051|6.413255|7.602081|12.477246|36.858105| |1.371077|2.597323|1.627905|1.727020|1.971227|2.135288|1.958898|1.715963|3.454388|2.857909|4.720350|3.680918|30.110546|6.929495|8.028689|14.349393|7.660036|5.987038|4.183728|3.645094|5.398567|0.094290|5.305116|34.676608|3.933877|2.559531|2.162300|3.610002|2.165360|2.565281|3.378810|3.494429|4.231264|6.303064|53.358707| |1.492127|2.832844|1.795114|1.903250|2.201670|2.433476|2.222466|1.913421|4.048569|3.342557|5.322379|4.561396|34.664354|8.392107|7.261077|8.551220|5.252616|4.256729|3.266936|2.974945|4.454400|0.081039|4.214811|31.005386|3.338803|2.236936|1.919041|3.212201|1.900815|2.206875|2.742447|2.832045|3.323425|4.439835|19.793206|36.858105| |1.650862|3.167441|2.036904|2.184939|2.588399|2.900047|2.583661|2.177659|5.035056|4.347388|6.720287|6.652231|50.438345|14.483013|8.145898|7.097546|4.602228|3.622645|2.920092|2.782714|4.302005|0.080516|4.070305|33.677993|3.172708|2.181018|1.867357|3.111396|1.812533|2.090778|2.446027|2.461232|2.776388|3.549884|10.975040|14.358734|53.358707| |17.562195|16.437916|7.043283|4.767507|3.792298|3.737692|4.576955|6.722293|4.026582|2.577637|4.563847|2.183383|13.568584|1.672386|1.508416|1.385824|1.273037|1.167772|1.099883|1.115342|1.636911|0.033518|1.291405|10.302885|1.431493|1.061458|0.985494|1.670471|0.930774|0.990682|1.016293|1.009018|1.045444|1.140181|1.881680|1.503803|2.264984|0.500000| |17.654483|17.000046|5.886312|4.419056|3.414129|3.182319|3.617225|4.902027|3.504528|2.280912|4.074749|1.954175|12.335486|1.530765|1.392777|1.284841|1.188140|1.094638|1.035675|1.051835|1.539062|0.031587|1.207297|9.579376|1.355850|1.005337|0.936349|1.595616|0.888981|0.944489|0.959849|0.950057|0.984296|1.068148|1.741742|1.383007|2.068815|0.299994|0.500000| |17.561153|16.436370|7.032235|4.758154|3.788590|3.732758|4.568588|6.721301|4.029827|2.519165|4.361328|2.157857|13.210283|1.646403|1.479533|1.367357|1.251856|1.151349|1.081157|1.090898|1.595710|0.032554|1.261397|10.006397|1.397500|1.029546|0.955483|1.627939|0.911429|0.972299|1.000781|0.995626|1.038050|1.130602|1.871368|1.502542|2.255314|0.298733|0.300028|0.500000| |4.876028|13.510332|8.956387|17.742749|8.926964|5.642813|4.978017|5.666567|5.649211|3.718729|7.068464|2.886265|18.057373|2.095594|1.868069|1.666198|1.521379|1.368442|1.286068|1.321005|1.974550|0.040798|1.569683|12.943326|1.686244|1.252423|1.145624|1.948135|1.083526|1.168542|1.168065|1.140232|1.187949|1.311729|2.217853|1.776420|2.751208|0.120140|0.121517|0.119910|0.500000| |3.332315|7.619952|5.640547|8.969938|17.773778|8.899261|5.664345|4.951231|9.629453|6.599881|13.064815|4.440147|26.398339|2.849599|2.445176|2.114445|1.884723|1.656815|1.534549|1.577198|2.397234|0.049341|1.948951|16.635864|1.981602|1.462810|1.315581|2.227307|1.243910|1.361291|1.370242|1.332936|1.400968|1.575701|2.794498|2.281451|3.676614|0.088230|0.082237|0.088137|0.215199|0.500000| |3.909999|7.456925|5.657328|4.974560|5.655138|8.942881|17.699568|8.938460|9.872302|5.006979|7.535405|4.078964|21.590984|2.607200|2.201607|1.989170|1.744716|1.564087|1.429733|1.429489|2.123393|0.042750|1.734927|14.146829|1.787618|1.304104|1.186537|1.998085|1.126119|1.221276|1.298572|1.301671|1.375054|1.540121|2.760414|2.322529|3.662290|0.113096|0.088982|0.112812|0.107927|0.124297|0.500000| |7.422937|12.459896|8.869425|5.633526|4.951133|5.652872|8.954455|17.767831|5.707757|3.350625|5.609007|2.784485|16.286529|1.996072|1.754389|1.604830|1.446306|1.316147|1.223497|1.231313|1.813944|0.036845|1.452302|11.669272|1.562590|1.148740|1.057556|1.789670|1.003449|1.076970|1.123653|1.121536|1.173413|1.292591|2.204208|1.799009|2.750359|0.222821|0.145378|0.223299|0.124182|0.107567|0.217612|0.500000| |2.807572|5.601231|4.041457|4.324883|5.861971|9.211466|7.210420|4.771236|26.055555|9.449106|10.860918|7.699248|31.964465|3.708039|2.921621|2.567844|2.168329|1.896115|1.698772|1.692175|2.548940|0.050896|2.139176|17.908316|2.078763|1.499690|1.342084|2.261326|1.283221|1.414820|1.515236|1.512354|1.623037|1.859053|3.583749|3.150990|5.311849|0.077808|0.067852|0.079629|0.099213|0.148793|0.210799|0.112940|0.500000| |2.138756|4.162139|2.801852|3.008813|3.775753|4.689344|4.019404|3.117646|9.579722|8.821133|10.997576|17.622230|56.337402|6.524650|4.462000|3.708979|2.937723|2.462381|2.142264|2.123581|3.267749|0.064227|2.864918|24.946871|2.541037|1.820209|1.596288|2.652138|1.509938|1.689231|1.861794|1.861003|2.007694|2.386593|5.145507|4.808082|9.441735|0.060497|0.053359|0.059417|0.073937|0.105733|0.119087|0.078225|0.209619|0.500000| |2.098675|4.152461|2.789385|3.103387|3.984535|4.675501|3.781770|2.996967|9.642732|8.820548|10.973423|17.625153|56.326843|6.536853|4.467111|3.714085|2.941207|2.462880|2.141996|2.124948|3.270864|0.064381|2.867391|24.954778|2.541289|1.804794|1.578447|2.656834|1.520834|1.715720|1.856420|1.836542|2.007527|2.381714|5.154086|4.818959|9.469966|0.057991|0.052719|0.058651|0.077372|0.117558|0.106302|0.074069|0.210098|0.302337|0.500000| |1.070820|2.032233|1.225634|1.313963|1.429772|1.439099|1.327104|1.231063|2.129637|1.755667|3.248529|1.894099|16.366003|2.455282|2.956109|2.951836|3.654159|3.610842|4.431857|6.532569|9.030690|0.240472|4.585393|27.167035|12.216855|17.471632|8.897442|12.584675|5.821040|6.903394|3.779184|2.950692|2.660349|2.831809|3.380013|2.197173|2.957192|0.030003|0.028514|0.029115|0.035974|0.042125|0.036636|0.032379|0.042290|0.050901|0.051064|0.500000| |1.087308|2.054220|1.242301|1.322419|1.441275|1.467790|1.362319|1.258600|2.181880|1.800258|3.311019|1.959682|16.954142|2.586156|3.147787|3.188164|4.014307|4.001992|4.955679|7.269520|9.824661|0.233467|5.003033|28.571348|12.383130|17.585038|8.903304|10.198144|5.036135|5.649541|4.181477|3.316357|2.884609|3.102731|3.631764|2.336767|3.120796|0.030640|0.028864|0.029573|0.035945|0.042113|0.037893|0.033218|0.043484|0.053539|0.052228|0.298464|0.500000| |0.972233|1.828918|1.093270|1.159105|1.244744|1.254297|1.173451|1.099310|1.831150|1.484573|2.738411|1.578645|13.160864|1.948453|2.251664|2.273332|2.691656|2.765572|3.333532|4.192367|5.331718|0.121829|3.095884|19.231364|7.695331|8.876784|17.632700|16.922189|5.891102|5.031764|3.196244|2.621855|2.283476|2.324423|2.720080|1.799370|2.411393|0.027342|0.026003|0.026415|0.031779|0.036267|0.032498|0.029153|0.036470|0.043034|0.042430|0.218453|0.211272|0.500000| |0.956071|1.791572|1.073518|1.132278|1.218978|1.240110|1.165391|1.087432|1.821552|1.471174|2.680330|1.585176|13.121953|1.996644|2.328543|2.430753|2.949107|3.185837|4.032060|4.919625|5.658363|0.119668|3.269260|19.249690|9.542942|8.872746|17.522738|16.544830|7.328570|5.903943|4.098304|3.274793|2.702847|2.681663|2.931584|1.906138|2.504064|0.026919|0.025509|0.026081|0.030869|0.035337|0.032495|0.028926|0.036568|0.043634|0.042753|0.174236|0.218396|0.300251|0.500000| 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