Version2.1 2020-12-27T08:10:40Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 10-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H]1CCc2c(sc(c2C(=O)N)NC(=S)NC(=O)c3ccc(o3)c4cccc(c4)[N+](=O)[O-])C1 C14276582 RHF 6-31G(d) (6D,7F) C[C@@H]1CCc2c(sc(c2C(=O)N)NC(=S)NC(=O)c3ccc(o3)c4cccc(c4)[N+](=O)[O-])C1 C01[X(C22H20N4O5S2)] 153 C1 543 C[C@@H]1CCc2c(C1)sc(c2C(=O)N)NC(=S)NC(=O)c1ccc(o1)c1cccc(c1)[N+](=O)[O-] C[C@@H]1CCc2c(C1)sc(c2C(=O)N)NC(=S)NC(=O)c1ccc(o1)c1cccc(c1)[N+](=O)[O-] C[C@@H]1CCc2c(C1)sc(NC(=S)NC(=O)c3oc(cc3)c4cccc(c4)[N+]([O-])=O)c2C(N)=O InChIKey=VCIXTARTAYTYPN-LLVKDONJSA-N InChI=1S/C22H20N4O5S2/c1-11-5-6-14-17(9-11)33-21(18(14)19(23)27)25-22(32)24-20(28)16-8-7-15(31-16)12-3-2-4-13(10-12)26(29)30/h2-4,7-8,10-11H,5-6,9H2,1H3,(H2,23,27)(H2,24,25,28,32)/t11-/m1/s1 InChI=1/C22H20N4O5S2/c1-11-5-6-14-17(9-11)33-21(18(14)19(23)27)25-22(32)24-20(28)16-8-7-15(31-16)12-3-2-4-13(10-12)26(29)30/h2-4,7-8,10-11H,5-6,9H2,1H3,(H2,23,27)(H2,24,25,28,32)/t11-/m1/s1/f/h24-25H,23H2 C[C@@H]1CCc2c(sc(c2C(=O)N)NC(=S)NC(=O)c3ccc(o3)c4cccc(c4)[N+](=O)[O-])C1 C01[X(C22H20N4O5S2)] 153 C01 543 C[C@@H]1CCc2c(C1)sc(c2C(=O)N)NC(=S)NC(=O)c1ccc(o1)c1cccc(c1)[N+](=O)[O-] C[C@@H]1CC[C]2=C(C1)S[C]([C]2C(=O)N)NC(=S)NC(=O)C1=[CH][CH]=C(O1)[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O] C[C@@H]1CCC2=C(C1)S[C](NC(=S)NC(=O)c3oc(cc3)[C]4[CH][CH][CH][C]([CH]4)N([O])[O])[C]2C(N)=O InChIKey=VCIXTARTAYTYPN-LLVKDONJSA-N InChI=1S/C22H20N4O5S2/c1-11-5-6-14-17(9-11)33-21(18(14)19(23)27)25-22(32)24-20(28)16-8-7-15(31-16)12-3-2-4-13(10-12)26(29)30/h2-4,7-8,10-11H,5-6,9H2,1H3,(H2,23,27)(H2,24,25,28,32)/t11-/m1/s1 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33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 6 1 6 6 6 6 16 6 6 6 8 7 7 6 16 7 6 8 6 6 6 6 8 6 6 6 6 6 6 7 8 8 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 15.99491 14.00307 14.00307 12.00000 31.97207 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 15.99491 15.99491 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 10494.2555 30972.1711 40865.9453 0.99990 0.01430 -0.00146 -0.01430 0.99990 -0.00041 0.00145 0.00043 1.00000 1 0.00825 0.00280 0.00212 0.17197 0.05827 0.04416 15.37 28.75 32.74 43.91 47.17 71.92 82.48 88.89 107.91 118.94 127.47 150.97 160.32 184.88 235.19 258.35 269.95 293.67 301.44 304.46 331.57 333.26 367.26 374.24 413.42 441.94 451.47 470.35 511.70 537.53 544.43 570.31 584.70 620.57 669.42 678.55 681.95 686.44 726.54 796.48 818.19 832.24 839.64 857.97 873.13 878.02 930.81 937.97 970.17 993.16 1017.80 1035.01 1053.62 1067.56 1095.16 1105.26 1165.50 1171.70 1186.69 1207.59 1229.11 1244.36 1257.00 1311.75 1321.13 1337.25 1340.55 1395.38 1396.08 1420.77 1459.82 1474.77 1476.68 1507.99 1512.49 1517.66 1546.44 1547.82 1559.36 1572.38 1603.68 1610.14 1624.29 1702.33 1716.71 1726.93 1738.81 1750.96 1770.10 1788.25 1804.54 1810.70 1822.60 1858.89 1913.94 1922.48 1958.86 1966.65 1978.30 1998.15 2013.34 2023.60 2034.07 2085.35 2088.84 2103.68 2120.91 2177.52 2179.60 2194.06 2233.90 2252.88 2255.57 2291.94 2334.90 2344.36 2355.29 2356.15 2365.66 2365.77 2372.45 2387.41 2469.76 2514.70 2558.29 2569.59 2587.55 2598.41 2620.43 2658.39 2691.78 2855.33 2914.57 4572.06 4580.81 4584.88 4593.50 4603.19 4643.50 4655.98 4685.56 4693.02 4746.63 4869.51 4893.91 4951.50 4964.88 4989.27 4993.51 5422.54 5483.41 5558.08 5577.79 0.434312 0.462442 0.463386 0.370731 -2231.342390 -2231.314261 -2231.313316 -2231.405971 3.107664D-04 MUNgauss RevisionA2.0 retrievium 27-Dec-2020 DUDE C[C@@H]1CCc2c(sc(c2C(=O)N)NC(=S)NC(=O)c3ccc(o3)c4cccc(c4)[N+](=O)[O-])C1 C14276582 RHF 6-31G(d) (6D,10F) C1 484.087514 |X|Y|Z| 129.246603 73.865954 18.104606 55.703717 24 6 7 8 16 20 2 1 1 |36.858105| |12.465371|36.858105| |8.915741|17.493049|0.500000| |7.508014|12.432785|0.247758|36.858105| |4.878824|7.474359|0.194369|12.432531|36.858105| |4.371464|6.628612|0.173366|7.589262|12.607878|36.858105| |4.950163|7.623126|0.188583|6.789007|7.632748|14.197942|36.858105| |3.559974|4.613683|0.122457|4.201273|4.728847|7.405617|10.961361|388.023441| |3.022407|3.905632|0.106808|3.959330|5.034800|8.150807|7.699401|78.234222|36.858105| |3.289077|4.431005|0.121448|4.886712|7.227063|13.142974|8.221579|52.674308|13.970526|36.858105| |2.788639|3.564489|0.099185|4.126517|6.072572|7.384606|5.116165|33.639848|7.510993|12.755150|36.858105| |2.750856|3.446114|0.094057|4.233511|6.207659|6.322102|4.449010|27.785198|5.387120|8.051367|15.942328|73.516695| |2.389388|2.951540|0.084094|3.247075|4.362229|5.124215|4.043465|29.113643|6.373019|7.807072|13.757582|15.060529|53.358707| |2.475820|3.037036|0.083821|3.092542|3.783276|5.195042|4.941660|48.717047|13.646873|7.860005|6.391075|8.411492|9.019895|53.358707| |2.215289|2.628529|0.072681|2.606497|3.030170|3.926190|3.986366|40.602235|7.574198|5.112532|4.413261|6.324311|6.441612|19.149807|36.858105| |2.239404|2.603377|0.071672|2.480676|2.752089|3.518525|3.871901|42.195856|5.824559|4.113942|3.420596|5.123554|4.744935|9.704001|11.593276|388.023441| |1.933148|2.252923|0.062623|2.271541|2.634509|3.233994|3.168514|28.947261|5.287330|4.143748|3.978994|5.876575|6.229408|11.645097|13.761191|50.320290|53.358707| |1.714467|1.954247|0.054255|1.958496|2.214309|2.630194|2.616294|23.221755|3.863360|3.189424|3.102241|4.787372|4.757597|7.246524|7.576671|41.621068|18.701524|36.858105| |1.663928|1.874088|0.051801|1.855564|2.056889|2.431925|2.478824|22.207313|3.462591|2.853785|2.708608|4.244682|4.010528|6.094144|6.351418|43.215859|11.258053|16.081462|73.516695| |1.559951|1.765341|0.049243|1.790135|2.027213|2.338563|2.275912|19.196186|3.214377|2.811858|2.870982|4.526696|4.527946|5.719401|5.100845|28.865351|10.897290|12.852504|14.568794|36.858105| |1.407327|1.571272|0.043809|1.590596|1.775384|2.008662|1.965355|16.241958|2.624622|2.348657|2.402666|3.878468|3.713419|4.421303|3.805960|23.398614|7.036459|7.418105|11.412614|14.204225|36.858105| |1.342377|1.496476|0.041871|1.528778|1.713237|1.906053|1.836682|14.774214|2.411424|2.223336|2.339212|3.825606|3.668577|3.974112|3.233938|19.633487|5.748594|5.174447|7.859333|8.600487|13.305963|36.858105| |1.433137|1.614060|0.045302|1.663287|1.893892|2.110956|1.999699|15.980698|2.696763|2.513093|2.714834|4.403883|4.409574|4.514949|3.560165|20.544112|6.488843|5.321898|7.516996|8.734916|8.555132|14.116464|36.858105| |1.582598|1.803692|0.050567|1.854010|2.134614|2.438482|2.311039|18.958723|3.299967|2.985457|3.190794|5.022684|5.281526|5.853751|4.752627|25.597046|9.737842|7.789824|9.620204|14.071211|8.624457|8.647089|14.169059|73.516695| |1.407187|1.584702|0.044659|1.650530|1.890867|2.066650|1.924703|14.945497|2.537323|2.448925|2.735620|4.515372|4.515475|4.110854|3.073984|17.836543|5.248267|3.946019|5.787435|5.368245|5.169149|7.349596|12.982948|14.165897|36.858105| |1.282023|1.428017|0.040213|1.487444|1.682489|1.808877|1.692617|12.961492|2.145025|2.093453|2.322802|3.918065|3.713613|3.371411|2.515896|15.147371|4.122201|3.146910|4.840175|4.076456|4.249352|6.076649|7.639961|9.216660|13.666539|36.858105| |1.248753|1.387102|0.039157|1.453811|1.643936|1.738821|1.614366|12.129132|1.999313|1.991587|2.239095|3.839006|3.559057|3.068558|2.238954|13.600812|3.548569|2.631089|4.107239|3.214077|3.259855|4.219901|5.061088|7.048213|7.886019|13.776224|36.858105| |1.322647|1.478077|0.041885|1.561813|1.785529|1.873057|1.714555|12.711516|2.123210|2.155518|2.483014|4.282470|4.014044|3.226266|2.295012|13.781821|3.582134|2.563098|3.970022|3.031610|2.939110|3.596852|4.462777|6.759393|6.800304|7.928971|13.757623|36.858105| |1.460415|1.652764|0.046945|1.752576|2.039138|2.162626|1.956158|14.562956|2.501238|2.548906|3.007219|5.097804|5.089833|3.857452|2.697109|15.722910|4.256301|2.949242|4.452395|3.476291|3.209372|3.835255|5.103183|8.182379|7.978112|6.966474|8.035084|13.788993|36.858105| |1.516903|1.726464|0.048893|1.815965|2.118895|2.307313|2.104525|16.102978|2.812188|2.780779|3.229513|5.302186|5.596686|4.527606|3.232187|18.282609|5.376424|3.737406|5.431808|4.643995|4.124292|5.037507|7.705822|12.271882|13.720220|7.951570|6.865500|7.865352|13.803254|36.858105| |1.560700|1.778965|0.050836|1.908880|2.254626|2.349261|2.081524|15.116010|2.621299|2.765872|3.386200|5.822663|5.826861|3.922929|2.645351|15.430876|4.011810|2.683318|4.090353|2.996904|2.712458|3.064471|3.879499|6.760001|5.128481|4.542212|5.137112|7.778370|13.052395|7.810673|53.358707| |1.484698|1.676373|0.047942|1.804597|2.106529|2.147378|1.907726|13.634720|2.309406|2.460952|2.974680|5.260115|4.862751|3.372386|2.282429|13.649411|3.392197|2.299042|3.577809|2.535505|2.345985|2.636601|3.197370|5.496168|4.090032|3.912953|4.679088|7.083582|8.384262|5.439769|21.797504|73.516695| |1.727802|2.000168|0.057402|2.157093|2.609605|2.744855|2.386580|17.271313|3.090438|3.319992|4.234795|7.095561|7.853471|4.620689|3.015380|17.186786|4.511157|2.901160|4.372394|3.146922|2.754649|3.007193|3.818147|7.108473|4.688780|3.918513|4.099142|5.418300|8.365122|7.120675|21.653676|16.025324|73.516695| |7.539263|12.405773|0.247899|7.593889|6.299519|7.510670|12.654637|47.839386|4.821570|5.048380|3.737404|6.158444|4.222567|4.884470|3.113464|22.605699|3.498999|2.207525|3.792738|1.946931|1.717079|1.610889|1.730399|3.485915|1.671651|1.493585|1.433474|1.515062|1.700967|1.807263|2.456341|2.985919|3.612470|36.858105| |17.528775|8.777682|0.173493|6.829432|4.487021|4.080302|4.612431|24.292865|2.900747|3.128747|2.672439|4.750005|3.103718|3.266203|2.157855|15.551014|2.569771|1.682880|2.915877|1.530237|1.384346|1.318392|1.402650|2.749431|1.374056|1.254629|1.220585|1.288313|1.417745|1.474157|2.051651|2.550600|2.951958|6.770115|0.500000| |17.537542|8.767655|0.211918|5.464892|4.042924|3.861167|4.539714|24.717919|2.870031|3.019863|2.551962|4.401497|3.043403|3.240558|2.169560|15.932944|2.571368|1.687450|2.933622|1.529772|1.384330|1.315142|1.396345|2.739465|1.364268|1.244392|1.208666|1.274278|1.403017|1.462049|2.027704|2.516986|2.920807|6.915750|0.301441|0.500000| |17.545832|8.781804|0.214352|6.798750|4.545662|3.855567|4.090990|21.685898|2.705412|2.986703|2.624038|4.672848|3.088485|3.073516|2.023595|14.380506|2.440677|1.598614|2.749321|1.470581|1.333232|1.281002|1.369220|2.668290|1.354724|1.240690|1.216084|1.292338|1.421698|1.463851|2.079853|2.603964|2.997329|5.480465|0.301512|0.301627|0.500000| |6.794314|8.870706|0.174544|17.502111|8.847598|6.613993|6.232261|28.991475|3.799265|4.548285|3.874921|7.225533|4.147621|4.100730|2.560477|17.418577|3.041839|1.938555|3.283229|1.767892|1.575328|1.509695|1.634709|3.235629|1.615228|1.459179|1.422621|1.519977|1.697691|1.764031|2.494225|3.079977|3.651579|7.005930|0.202089|0.139815|0.165500|0.500000| |7.004510|8.816161|0.210538|17.535089|8.858787|5.548487|4.950648|24.273818|3.302280|4.013573|3.628318|6.798394|4.008716|3.656226|2.300305|15.553528|2.784926|1.785481|3.008586|1.653498|1.481774|1.435750|1.560498|3.058340|1.562169|1.419490|1.398499|1.507176|1.679961|1.719990|2.506386|3.131002|3.673080|5.512503|0.174641|0.141630|0.208061|0.303360|0.500000| |4.062702|5.487791|0.140934|8.820077|17.623704|8.912852|5.819981|29.151404|4.615703|6.648759|6.492384|13.712226|6.107601|4.958324|2.912837|18.435907|3.525643|2.185432|3.588520|2.024912|1.777529|1.728460|1.919511|3.825074|1.933177|1.724372|1.693552|1.848680|2.111711|2.177272|3.200112|3.920702|4.832452|4.877069|0.108820|0.094689|0.107926|0.220201|0.207372|0.500000| |4.474603|6.515462|0.197158|8.820746|17.494619|8.931233|6.116398|29.761980|4.554052|6.350918|5.821160|10.339376|6.049747|4.835728|2.879698|18.533330|3.462845|2.147169|3.529653|1.988227|1.746055|1.698272|1.885628|3.755720|1.901416|1.694995|1.667630|1.825873|2.090023|2.149776|3.192407|3.916953|4.860665|5.269940|0.110035|0.106011|0.121333|0.174192|0.220559|0.304732|0.500000| |2.400604|2.972630|0.086643|3.158958|4.165335|4.980530|4.080909|30.130109|6.460760|7.286158|9.386340|11.118350|25.947411|9.158106|4.949627|26.162897|6.415009|3.580586|5.369695|3.373960|2.757270|2.705003|3.234905|6.931444|3.276068|2.688651|2.563724|2.873184|3.627575|4.025281|5.590604|6.105422|9.761691|3.140102|0.062839|0.063157|0.063259|0.080939|0.079685|0.113260|0.121646|0.500000| |2.202968|2.665661|0.076030|2.965555|3.891921|4.244537|3.410787|24.029540|4.790859|5.740806|9.506217|14.064060|25.900183|6.829815|3.906571|21.235020|5.388301|3.173063|4.777962|3.146289|2.635703|2.677256|3.259179|6.691829|3.487801|2.890634|2.833771|3.297005|4.282575|4.505483|7.133813|7.648263|13.561752|2.732126|0.058590|0.057186|0.058912|0.077639|0.076623|0.114509|0.112169|0.317558|0.500000| |2.331590|2.841698|0.078696|2.983005|3.726667|4.859789|4.324212|37.478497|9.580202|7.595615|7.572067|9.678991|12.024915|25.987195|9.487295|38.208575|11.351522|5.234199|7.491967|4.435145|3.388056|3.129123|3.685191|8.626274|3.419547|2.747231|2.501421|2.664828|3.266814|3.890564|4.550072|5.001346|7.169121|3.226662|0.062880|0.061711|0.059909|0.080700|0.073086|0.103074|0.098458|0.227300|0.178000|0.500000| |1.913455|2.240796|0.062588|2.298074|2.714954|3.286053|3.103969|26.972515|5.198420|4.326143|4.439329|6.492079|7.455211|11.258964|9.385136|38.146109|26.037688|9.501305|10.879080|7.978201|5.120570|4.496482|5.509491|15.898410|4.553126|3.424732|2.937917|3.012957|3.706070|4.871503|4.733676|5.087908|7.090335|2.506516|0.051769|0.051543|0.049682|0.062478|0.057851|0.075086|0.073514|0.154225|0.132334|0.273651|0.500000| |1.354989|1.501137|0.041748|1.509324|1.665066|1.879933|1.862877|15.444245|2.426736|2.162883|2.176781|3.535610|3.292372|4.006384|3.487662|22.654388|6.095707|6.461681|11.623812|8.859812|17.818273|8.450176|5.831750|10.457054|4.047524|3.535617|2.815407|2.544566|2.724787|3.351484|3.204546|3.686872|4.247722|1.645745|0.037123|0.037188|0.035612|0.041662|0.039079|0.046146|0.045353|0.068026|0.064636|0.083270|0.117819|0.500000| |1.248884|1.381628|0.038661|1.411170|1.568866|1.725221|1.665525|13.232010|2.124931|1.982279|2.085726|3.455209|3.228224|3.415478|2.739849|17.104972|4.651195|4.061657|6.503195|5.861311|8.499553|17.811645|8.786459|10.461610|6.315865|6.194567|4.308144|3.507287|3.547522|4.373594|3.854812|4.433727|4.835449|1.477435|0.034114|0.034027|0.033228|0.038752|0.037024|0.044029|0.043291|0.066017|0.066061|0.074146|0.099824|0.193787|0.500000| |1.216989|1.347078|0.037838|1.395651|1.563185|1.682123|1.590442|12.241601|1.993371|1.927981|2.102236|3.552180|3.295819|3.124123|2.371556|14.561083|3.875191|3.054549|4.802392|3.986859|4.446612|6.667718|7.030945|8.399040|8.892914|17.735455|8.965007|5.654695|5.001871|5.650140|4.921955|5.720660|5.724583|1.413504|0.033169|0.032922|0.032682|0.038170|0.036995|0.044370|0.043566|0.066512|0.070164|0.069582|0.087074|0.104887|0.216118|0.500000| |1.168198|1.288281|0.036330|1.347911|1.510070|1.586120|1.480506|11.070418|1.797754|1.792994|1.996016|3.450785|3.111013|2.726350|1.996374|12.344613|3.118405|2.332202|3.710566|2.800211|2.899598|3.679926|4.120450|5.880667|5.627599|8.937968|17.741189|8.938042|5.689281|4.949995|5.665534|7.149875|6.047694|1.326953|0.031772|0.031455|0.031680|0.036714|0.036166|0.043199|0.042531|0.062333|0.068356|0.060988|0.070402|0.071331|0.108381|0.216770|0.500000| |1.283632|1.427893|0.040516|1.513775|1.722959|1.782253|1.628022|11.910170|1.969417|2.023350|2.333121|4.083879|3.705513|2.936376|2.072456|12.609724|3.165689|2.252994|3.539509|2.595631|2.522478|2.997425|3.567907|5.597614|4.919920|5.633583|8.864216|17.789863|8.927957|5.626347|9.762237|14.130070|8.812155|1.450200|0.034718|0.034305|0.035022|0.040876|0.040876|0.049697|0.049175|0.073575|0.085116|0.066830|0.072986|0.061858|0.082108|0.124130|0.213569|0.500000| 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