Version2.0 2020-02-18T20:17:45Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 06-Dec-2019 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOc1ccccc1NC(=O)C2=C(Nc3nc(nn3[C@H]2c4ccc(c(c4)[N+](=O)[O-])OC)SCC)C C54617551 RHF 6-31G(d) (6D,7F) CCOc1ccccc1NC(=O)C2=C(Nc3nc(nn3[C@H]2c4ccc(c(c4)[N+](=O)[O-])OC)SCC)C C01[X(C24H26N6O5S1)] 180 C1 596 CCOc1ccccc1NC(=O)C1=C(C)Nc2n([C@H]1c1ccc(c(c1)[N+](=O)[O-])OC)nc(n2)SCC CCOc1ccccc1NC(=O)C1=C(C)Nc2n([C@H]1c1ccc(c(c1)[N+](=O)[O-])OC)nc(n2)SCC CCOc1ccccc1NC(=O)C2=C(C)Nc3nc(SCC)nn3[C@H]2c4ccc(OC)c(c4)[N+]([O-])=O InChIKey=GAKHKNRSAWPSTG-NRFANRHFSA-N InChI=1S/C24H26N6O5S/c1-5-35-18-10-8-7-9-16(18)26-22(31)20-14(3)25-23-27-24(36-6-2)28-29(23)21(20)15-11-12-19(34-4)17(13-15)30(32)33/h7-13,21H,5-6H2,1-4H3,(H,26,31)(H,25,27,28)/t21-/m0/s1 InChI=1/C24H26N6O5S/c1-5-35-18-10-8-7-9-16(18)26-22(31)20-14(3)25-23-27-24(36-6-2)28-29(23)21(20)15-11-12-19(34-4)17(13-15)30(32)33/h7-13,21H,5-6H2,1-4H3,(H,26,31)(H,25,27,28)/t21-/m0/s1/f/h25-26H CCOc1ccccc1NC(=O)C2=C(Nc3nc(nn3[C@H]2c4ccc(c(c4)[N+](=O)[O-])OC)SCC)C C01[X(C24H26N6O5S1)] 180 C01 596 CCOc1ccccc1NC(=O)C1=C(C)Nc2n([C@H]1c1ccc(c(c1)[N+](=O)[O-])OC)nc(n2)SCC CCS[C@@H]1N[C@@H]2N(N1)[C@@H](c1ccc(c(c1)N(O)O)OC)C(=C(N2)C)C(=O)Nc1ccccc1OCC CCOc1ccccc1NC(=O)C2=C(C)N[C@@H]3N[C@H](NN3[C@H]2c4ccc(OC)c(c4)N(O)O)SCC InChIKey=QHFQIGZCTSVENP-QPTUXGOLSA-N InChI=1S/C24H32N6O5S/c1-5-35-18-10-8-7-9-16(18)26-22(31)20-14(3)25-23-27-24(36-6-2)28-29(23)21(20)15-11-12-19(34-4)17(13-15)30(32)33/h7-13,21,23-25,27-28,32-33H,5-6H2,1-4H3,(H,26,31)/t21-,23+,24+/m0/s1 InChI=1/C24H32N6O5S/c1-5-35-18-10-8-7-9-16(18)26-22(31)20-14(3)25-23-27-24(36-6-2)28-29(23)21(20)15-11-12-19(34-4)17(13-15)30(32)33/h7-13,21,23-25,27-28,32-33H,5-6H2,1-4H3,(H,26,31)/t21-,23+,24+/m0/s1/f/h26H 4066.9971355023 -2022.3531738 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0.6341 0.8308 0.2678 0.5893 0.3227 0.5112 0.3758 0.7099 0.2745 0.8532 0.8423 0.7083 0.1948 0.6828 0.8019 0.8155 0.7695 0.7980 0.8571 0.8566 0.8425 0.8436 0.1287 0.7906 0.8371 0.7788 0.3111 0.7880 0.4935 0.5285 0.3909 0.7242 0.6170 0.6654 0.6846 0.6911 0.8557 0.3711 0.3099 0.1396 0.0445 0.7893 0.0597 0.0456 0.8557 0.8282 0.6161 0.8489 0.3001 0.5397 0.7873 0.8569 0.8564 0.8569 0.6511 0.7433 0.8511 0.5814 0.4734 0.2667 0.3270 0.3804 0.3396 0.3441 0.2041 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 55 56 57 58 59 60 61 62 6 6 8 6 6 6 6 6 6 7 6 8 6 6 7 6 7 6 7 7 6 1 6 6 6 6 6 6 7 8 8 8 6 16 6 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 1 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 14.00307 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 15.99491 15.99491 15.99491 12.00000 31.97207 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 1.00783 1.00783 1.00783 1.00783 14458.5369 28348.9474 35481.5693 0.99999 0.00353 0.00327 -0.00352 0.99999 -0.00207 -0.00327 0.00206 0.99999 1 0.00599 0.00306 0.00244 0.12482 0.06366 0.05086 12.60 20.30 22.43 26.04 37.53 48.47 77.16 78.76 84.91 87.19 100.82 104.28 120.16 131.59 160.27 178.43 187.34 194.08 215.73 225.64 254.96 263.92 272.13 298.04 317.26 349.95 374.22 381.44 387.56 401.88 409.83 438.63 453.40 482.37 489.20 515.45 525.44 546.31 582.67 590.08 598.67 625.47 643.49 683.38 719.83 735.70 738.48 767.74 835.59 859.72 874.00 894.30 901.62 947.22 948.52 970.63 994.48 1005.93 1065.89 1092.55 1102.53 1109.25 1154.88 1167.38 1203.29 1218.13 1225.02 1231.98 1236.92 1261.89 1277.96 1284.25 1300.77 1303.60 1326.06 1336.23 1358.89 1408.93 1429.86 1462.28 1486.66 1529.55 1530.40 1536.88 1579.69 1589.60 1593.72 1603.96 1653.76 1671.43 1672.70 1674.70 1681.90 1686.06 1710.49 1713.51 1750.70 1764.04 1773.43 1801.58 1815.80 1860.02 1865.39 1870.48 1892.34 1900.75 1920.85 1931.43 1935.38 1957.82 1993.67 1994.80 2014.78 2045.78 2060.48 2070.88 2072.90 2085.14 2089.28 2109.43 2125.13 2155.39 2221.42 2236.61 2253.41 2266.02 2276.89 2294.66 2333.19 2343.53 2346.23 2347.05 2350.37 2357.30 2358.79 2367.55 2370.74 2376.15 2377.97 2381.82 2384.96 2387.52 2423.17 2436.93 2483.37 2535.88 2555.87 2568.19 2595.47 2602.77 2606.40 2684.78 2706.34 2782.88 4619.20 4620.88 4621.21 4629.46 4630.23 4681.79 4692.51 4699.04 4717.28 4719.38 4720.17 4724.43 4727.74 4736.15 4785.23 4815.47 4840.30 4846.32 4858.08 4873.93 4903.41 4918.78 4927.62 4984.17 5594.02 5610.19 0.526697 0.559553 0.560497 0.455539 -2021.826476 -2021.793621 -2021.792677 -2021.897634 3.520275D-04 MUNgauss RevisionA2.0 retrievium 18-Feb-2020 DUDE CCOc1ccccc1NC(=O)C2=C(Nc3nc(nn3[C@H]2c4ccc(c(c4)[N+](=O)[O-])OC)SCC)C C54617551 RHF 6-31G(d) (6D,10F) C1 510.168540 |X|Y|Z| 116.295019 76.989106 47.263128 75.076546 23 6 7 18 5 |36.858105| |12.574602|36.858105| |8.069620|13.530718|73.516695| |5.212344|7.943834|24.927018|36.858105| |4.393745|6.681765|13.975765|13.816425|36.858105| |3.332617|4.492432|9.221951|7.945968|13.692830|36.858105| |2.976802|3.784288|8.215262|6.885454|7.948124|13.845881|36.858105| |3.194181|3.969617|9.393227|7.920400|6.860271|7.932485|13.693962|36.858105| |4.079866|5.229140|14.522161|13.570300|7.894082|6.853421|7.930324|13.779939|36.858105| |4.141922|4.766763|13.048183|7.992884|5.202428|4.550707|5.111297|7.698171|13.515098|53.358707| |3.294218|3.581861|8.619807|5.165559|3.898112|3.672839|4.298281|6.252751|7.648138|19.162997|36.858105| |2.781240|3.058986|7.021805|4.440140|3.600765|3.611377|4.475055|6.554533|6.524851|11.456768|15.845664|73.516695| 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|2.135856|2.079812|4.218277|2.297840|1.986654|1.902371|2.061842|2.420571|2.604807|4.318847|3.845862|6.513828|5.124021|4.684241|7.470279|8.738623|11.551874|14.743120|53.358707| |2.473882|2.410155|5.015008|2.705849|2.278099|2.154249|2.343500|2.822722|3.124310|5.464016|5.079917|8.107092|7.916848|6.999079|11.156455|14.440613|11.936090|9.212451|19.023824|53.358707| |2.683037|2.699227|5.828280|3.228618|2.658544|2.526299|2.813718|3.527572|3.924991|7.225402|7.581219|11.852047|12.463587|7.551864|8.984003|7.676688|7.257132|5.490220|10.461715|17.917293|36.858105| |2.404997|2.465597|5.286251|3.029383|2.550730|2.489106|2.834688|3.551553|3.746351|6.540843|7.075005|13.221258|8.940172|5.964013|7.147513|6.043590|6.300538|4.977130|9.476339|12.604585|17.619082|0.500000| |2.749752|2.773749|5.917260|3.274717|2.717560|2.572665|2.833352|3.491286|3.888031|6.804836|6.206414|9.918212|7.499479|5.296185|6.521560|5.385416|5.777259|4.559107|8.422070|10.544250|12.500847|0.248938|36.858105| |2.933531|2.852744|5.901037|3.122906|2.606075|2.410086|2.563132|3.054687|3.489590|5.931001|4.800022|7.407823|5.809647|4.765246|6.265194|5.105124|5.723573|4.417801|7.488102|8.782848|7.484154|0.156168|13.736272|36.858105| |2.811715|2.746596|5.497739|2.931036|2.516147|2.335781|2.447883|2.828258|3.168763|5.031364|3.844938|6.178084|4.208583|3.603552|4.739011|3.754880|4.493980|3.501302|5.645270|6.052300|4.982877|0.116727|7.875901|13.790828|36.858105| |2.559634|2.591488|5.182665|2.879390|2.530951|2.407786|2.554231|2.917716|3.147208|4.774434|3.652738|6.169999|3.718914|3.118990|4.001841|3.144189|3.808089|3.008123|4.884633|5.107674|4.382312|0.110392|6.747463|7.902262|13.680018|36.858105| |2.444834|2.543733|5.224848|3.016610|2.646916|2.583389|2.838401|3.315983|3.457918|5.244175|4.212709|7.485683|4.102935|3.274028|4.084782|3.220570|3.835063|3.060278|5.140839|5.428217|5.015779|0.133558|7.930730|6.964514|8.006013|13.646624|36.858105| |2.513350|2.614354|5.532808|3.204424|2.735535|2.668887|3.002242|3.667855|3.853937|6.228259|5.521833|9.959205|5.503083|4.056357|4.938677|3.958131|4.524117|3.627104|6.437714|7.146413|7.556768|0.204644|13.779331|8.030712|6.898655|7.845555|13.778544|36.858105| |2.181171|2.314097|4.680654|2.787768|2.540056|2.562354|2.846442|3.214649|3.174945|4.532416|3.575879|6.694607|3.324002|2.725625|3.398711|2.644167|3.218494|2.560102|4.179871|4.316526|3.860443|0.109056|5.142201|4.546481|5.101892|7.660114|13.080046|7.875818|53.358707| |1.979391|2.100190|4.246839|2.551586|2.345327|2.408467|2.721655|3.065768|2.942991|4.196215|3.415840|6.673472|3.179695|2.611339|3.275626|2.576275|3.164081|2.549984|4.187405|4.233861|3.753711|0.111595|4.664575|3.942072|4.142106|5.493496|8.413461|6.998413|21.669596|73.516695| 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|3.729200|3.625481|7.999317|4.023127|3.170406|2.821326|2.963224|3.627394|4.481193|8.287375|6.154577|8.334840|7.479602|12.643508|10.767669|5.178541|5.424035|3.326140|4.681882|6.156833|4.814556|0.117008|3.859463|3.622507|2.956119|2.627173|2.726578|3.211077|3.206507|4.012716|3.879787|3.993751|2.098678|18.229079|2.501806|2.086159|36.858105| |17.572335|8.857587|12.915213|4.872692|4.015573|3.136636|2.875639|3.144658|4.023517|5.798807|3.434872|5.100760|3.400221|3.516701|4.271860|2.743036|3.264254|2.207711|3.142907|3.649098|2.907937|0.071163|3.060067|3.376373|3.266820|2.904898|2.708282|2.758072|3.223138|3.769703|4.212795|4.717098|2.646129|13.293616|1.801325|1.588829|3.739280|0.500000| |17.569207|8.857224|12.917507|4.844759|4.011123|3.126559|2.857684|3.115458|3.978988|5.713423|3.385306|5.025756|3.351794|3.667810|4.404935|2.717504|3.234784|2.139458|2.997678|3.507365|2.755799|0.068399|2.735369|2.887638|2.691387|2.424617|2.341445|2.458016|2.831622|3.396818|3.653905|3.921225|2.169541|12.869581|1.779883|1.567273|4.326541|0.300521|0.500000| |17.559714|8.878625|10.242223|4.227352|3.841244|3.000784|2.653678|2.769039|3.380039|4.578460|2.775633|4.276899|2.701591|2.826628|3.492933|2.258086|2.752261|1.865049|2.620363|2.979232|2.338555|0.058888|2.405563|2.575939|2.516646|2.313633|2.195319|2.226501|2.703092|3.215965|3.567762|3.859900|2.178410|11.493345|1.582283|1.415972|3.126082|0.300675|0.300777|0.500000| |8.844170|17.559068|16.547866|7.127279|6.795842|4.618989|3.784871|3.833263|4.815476|5.792521|3.287761|5.117597|2.950066|2.888720|3.407360|2.243534|2.686143|1.864850|2.700690|3.084634|2.546415|0.065082|2.688815|2.785141|2.765400|2.661444|2.589192|2.592223|3.248319|3.809956|4.373606|4.439975|2.416752|11.416687|1.529610|1.368961|3.096869|0.212053|0.173306|0.212409|0.500000| |8.851141|17.557108|16.541810|7.034622|6.767708|4.583939|3.742220|3.778888|4.737144|5.705491|3.243420|5.040571|2.917869|2.970334|3.473551|2.229437|2.669635|1.823165|2.606836|2.997496|2.442218|0.062941|2.460513|2.491483|2.389991|2.277813|2.263271|2.338393|2.848666|3.426086|3.757448|3.758138|2.037997|11.144871|1.516441|1.355130|3.405774|0.173379|0.212204|0.212655|0.300933|0.500000| 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|2.550027|3.127779|6.517298|4.959373|5.645396|8.935329|17.728510|8.935409|5.654261|5.636374|3.732504|7.210092|2.884518|2.571377|2.952634|2.037879|2.439881|1.765052|2.649192|2.964763|2.589149|0.073843|2.601163|2.340287|2.249762|2.376609|2.665696|2.802975|3.739775|4.771451|4.914618|3.915453|1.957982|10.902483|1.417846|1.279802|2.623093|0.068825|0.068415|0.064259|0.087530|0.086652|0.124348|0.214484|0.500000| |2.805384|3.323229|7.603396|5.646373|4.953970|5.652959|8.897632|17.827778|8.971223|9.520129|6.838584|15.106187|4.454923|3.665294|3.973375|2.728737|3.146646|2.275349|3.513927|4.087738|3.832879|0.111662|3.709092|3.117402|2.846118|2.965688|3.488956|3.994053|4.655154|5.975317|5.733176|4.618338|2.249312|13.547357|1.730190|1.530103|3.573925|0.077822|0.077028|0.068221|0.089109|0.087887|0.107603|0.124118|0.215466|0.500000| |5.046720|5.561362|15.994467|7.759708|4.972442|4.107993|4.299880|5.758091|9.387192|26.097654|9.482845|10.888215|7.614550|6.804573|6.440978|3.935135|4.242964|2.871226|4.334958|5.528890|5.112099|0.122024|4.923102|4.619261|3.892297|3.540021|3.702178|4.275252|4.259948|5.075691|5.239348|5.255132|2.678020|16.185115|2.109452|1.807997|6.803945|0.147822|0.143755|0.108985|0.132512|0.129527|0.117397|0.093030|0.098270|0.143478|0.500000| |2.845254|2.638145|5.365175|2.737159|2.293460|2.100988|2.202819|2.589844|2.980960|5.131796|4.164067|6.251261|5.852272|9.167428|26.076940|9.456589|9.904541|4.942553|6.190949|8.126684|4.930663|0.116511|3.837135|3.772523|2.999323|2.568845|2.598258|3.050703|3.007891|3.802030|3.589302|3.903615|2.090697|25.237598|3.645365|2.835215|7.539309|0.082823|0.088357|0.069684|0.065815|0.068487|0.059526|0.052307|0.056076|0.073051|0.113783|0.500000| |3.049709|2.863929|5.845291|2.997414|2.494609|2.277996|2.389832|2.824408|3.274768|5.623717|4.469847|6.725455|5.811564|5.241725|7.406215|6.067159|6.734257|4.942489|7.858469|9.547764|6.925542|0.141092|8.918912|17.718658|9.004990|5.649433|4.999661|5.683008|4.924649|5.753465|5.704101|7.501330|3.945319|25.935186|3.097832|2.549898|3.919536|0.098259|0.084975|0.074314|0.076353|0.069605|0.064394|0.056408|0.060481|0.079231|0.126493|0.122555|0.500000| |2.818312|2.680461|5.200158|2.714512|2.359602|2.170491|2.231852|2.527330|2.841306|4.427218|3.289373|5.268608|3.614950|3.259720|4.403039|3.448328|4.254340|3.263515|5.011893|5.270136|4.083023|0.096817|5.640342|8.982784|17.780225|8.895569|5.668125|4.970958|5.613269|6.111714|6.885958|12.632291|7.544316|19.797315|2.398337|2.103008|2.751648|0.092213|0.074520|0.071073|0.075345|0.064747|0.062078|0.054715|0.057047|0.069712|0.097111|0.079206|0.219212|0.500000| |2.338492|2.471401|5.247730|3.132434|2.711376|2.717190|3.148365|3.881062|3.873137|6.097192|5.661987|11.498809|5.273383|3.869987|4.646528|3.693463|4.254697|3.411615|6.006408|6.586954|6.983057|0.224064|8.901950|5.675840|4.969941|5.629781|9.002132|17.768580|10.059216|13.828869|9.309296|7.591401|3.325953|19.741721|2.287971|1.991046|3.120002|0.069841|0.063966|0.057797|0.067830|0.062406|0.066508|0.066683|0.083169|0.123255|0.111251|0.080660|0.124305|0.107906|0.500000| |2.201902|2.144348|4.038512|2.182270|1.986019|1.878284|1.926049|2.105058|2.260491|3.330995|2.477251|4.177360|2.595108|2.360894|3.195242|2.513396|3.239831|2.550973|3.847118|3.809097|2.921928|0.074490|3.749952|4.618216|6.761436|7.046195|4.764465|3.806614|5.505023|6.023668|7.184756|16.430070|17.575685|16.690908|2.026005|1.851063|2.071276|0.069438|0.057820|0.057394|0.061693|0.053124|0.052875|0.048453|0.050401|0.058436|0.070496|0.059253|0.114546|0.226062|0.088658|0.500000| 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|1.805185|1.685861|3.235361|1.710823|1.522522|1.440573|1.503652|1.685832|1.822414|2.866657|2.304038|3.838372|2.810816|3.031466|5.242281|4.714166|9.360439|6.522847|6.200194|5.480056|3.087465|0.079329|2.806151|2.925083|2.550001|2.218162|2.167493|2.389118|2.569590|3.310924|3.065507|3.521090|1.954643|56.423455|17.635200|8.809316|2.615906|0.053433|0.052692|0.046711|0.044442|0.044014|0.040341|0.037016|0.039592|0.048178|0.060951|0.109448|0.092290|0.070523|0.062756|0.058438|0.054069|0.049271|0.302694|0.500000| |1.427179|1.366823|2.613734|1.418844|1.289016|1.245399|1.310395|1.448929|1.519850|2.324083|1.879499|3.261436|2.176775|2.242873|3.557876|3.082321|5.239701|4.275222|4.716139|3.995266|2.423654|0.066263|2.233310|2.228265|2.016790|1.849295|1.853099|2.018218|2.282483|3.021963|2.723682|3.003964|1.650630|46.193479|8.773619|17.566523|1.985958|0.041664|0.041171|0.037286|0.036446|0.036114|0.034131|0.032332|0.035099|0.041915|0.048116|0.072887|0.065905|0.054987|0.054718|0.049105|0.044761|0.042547|0.210367|0.172553|0.500000| |1.466586|1.386329|2.628000|1.409837|1.279639|1.225734|1.277662|1.408417|1.492679|2.283232|1.817877|3.105348|2.113236|2.234495|3.603957|3.030069|5.200500|3.878132|4.225538|3.759677|2.284992|0.061169|2.111259|2.151595|1.950787|1.764859|1.743327|1.886158|2.136487|2.791750|2.575174|2.876578|1.601288|36.605729|8.866353|17.558044|2.014082|0.042782|0.042577|0.038482|0.036808|0.036679|0.034090|0.031846|0.034041|0.040335|0.047847|0.075880|0.064919|0.053982|0.050649|0.047587|0.043963|0.041224|0.212272|0.212310|0.301444|0.500000| |1.484355|1.405874|2.669310|1.434498|1.300988|1.247376|1.302524|1.437871|1.522530|2.331192|1.861515|3.187354|2.164520|2.233950|3.567797|3.088279|5.269671|4.271823|4.691156|3.986803|2.412838|0.064376|2.289029|2.363231|2.164810|1.953054|1.911258|2.049026|2.329331|3.040446|2.794430|3.188865|1.782569|46.205552|8.774005|17.564565|1.973489|0.043727|0.042653|0.038901|0.037607|0.036918|0.034607|0.032383|0.034713|0.041245|0.048822|0.072800|0.070976|0.060174|0.054473|0.053777|0.048432|0.045755|0.172569|0.210229|0.301120|0.301460|0.500000| 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