Version2.1 2021-01-09T02:42:48Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 31-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)ccc(c2NC(=S)NC(=O)c3ccc(c(c3)[N+](=O)[O-])N4CCCCC4)O C14269565 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)ccc(c2NC(=S)NC(=O)c3ccc(c(c3)[N+](=O)[O-])N4CCCCC4)O C01[X(C23H22N4O4S1)] 156 C1 528 S=C(Nc1c(O)ccc2c1cccc2)NC(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCCCC1 S=C(Nc1c(O)ccc2c1cccc2)NC(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCCCC1 Oc1ccc2ccccc2c1NC(=S)NC(=O)c3ccc(N4CCCCC4)c(c3)[N+]([O-])=O InChIKey=GQMDTMYYMNTINI-UHFFFAOYSA-N InChI=1S/C23H22N4O4S/c28-20-11-9-15-6-2-3-7-17(15)21(20)24-23(32)25-22(29)16-8-10-18(19(14-16)27(30)31)26-12-4-1-5-13-26/h2-3,6-11,14,28H,1,4-5,12-13H2,(H2,24,25,29,32) InChI=1/C23H22N4O4S/c28-20-11-9-15-6-2-3-7-17(15)21(20)24-23(32)25-22(29)16-8-10-18(19(14-16)27(30)31)26-12-4-1-5-13-26/h2-3,6-11,14,28H,1,4-5,12-13H2,(H2,24,25,29,32)/f/h24-25H c1ccc2c(c1)ccc(c2NC(=S)NC(=O)c3ccc(c(c3)[N+](=O)[O-])N4CCCCC4)O C01[X(C23H22N4O4S1)] 156 C01 528 S=C(Nc1c(O)ccc2c1cccc2)NC(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCCCC1 S=[C]([NH][C]1[C]([CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)O)NC(=O)[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])N1CCCCC1 [O]N([O])[C]1[CH][C]([CH][CH][C]1N2CCCCC2)C(=O)NC(=S)N[C]3[C](O)C=C[C]4C=CC=C[C]34 InChIKey=GQMDTMYYMNTINI-UHFFFAOYSA-N InChI=1S/C23H22N4O4S/c28-20-11-9-15-6-2-3-7-17(15)21(20)24-23(32)25-22(29)16-8-10-18(19(14-16)27(30)31)26-12-4-1-5-13-26/h2-3,6-11,14,28H,1,4-5,12-13H2,(H2,24,25,29,32) InChI=1/C23H22N4O4S/c28-20-11-9-15-6-2-3-7-17(15)21(20)24-23(32)25-22(29)16-8-10-18(19(14-16)27(30)31)26-12-4-1-5-13-26/h2-3,6-11,14,28H,1,4-5,12-13H2,(H2,24,25,29,32)/f/h24-25H 3151.3647199953 -1798.4277193 1-A 24469.4360 118 410 528 |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| -91.89574 -20.60874 -20.60642 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0.2120 0.3857 0.2410 0.3965 0.2554 0.2567 0.4013 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 6 6 6 6 6 6 6 7 6 16 7 6 8 6 6 6 6 6 6 7 8 8 7 6 6 6 6 6 8 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 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 31.97207 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 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 6423.4213 39282.8262 43852.5771 0.99997 -0.00801 0.00207 0.00801 0.99997 -0.00189 -0.00205 0.00191 1.00000 1 0.01348 0.00220 0.00198 0.28096 0.04594 0.04115 19.25 22.13 27.33 64.48 74.96 77.38 79.28 105.86 112.34 131.82 161.16 204.72 214.68 228.59 247.85 262.90 283.43 317.15 353.18 385.30 393.67 433.10 453.80 478.44 507.17 524.97 570.14 598.04 609.63 619.61 642.33 664.10 678.89 698.76 705.55 724.44 734.22 773.79 792.19 812.52 819.36 834.64 848.58 881.47 908.53 954.03 1002.55 1019.95 1041.52 1053.36 1092.09 1132.79 1141.12 1179.02 1198.31 1211.28 1214.05 1232.73 1261.92 1284.57 1289.46 1298.13 1337.16 1355.38 1364.15 1375.67 1392.01 1402.70 1434.95 1444.21 1492.12 1515.42 1530.94 1536.82 1559.95 1590.51 1599.85 1611.94 1613.59 1623.95 1631.94 1665.09 1680.36 1724.89 1736.30 1766.75 1790.50 1798.85 1826.97 1838.41 1848.26 1859.30 1867.92 1887.56 1929.98 1944.93 1962.07 1970.47 1978.65 2022.86 2024.03 2033.47 2043.88 2052.68 2102.52 2122.99 2142.66 2147.10 2165.96 2201.58 2203.23 2210.03 2210.33 2244.02 2265.34 2300.68 2340.28 2349.31 2367.57 2370.74 2373.85 2393.71 2398.74 2417.63 2420.00 2435.83 2478.32 2528.66 2571.63 2603.69 2610.32 2646.78 2677.28 2911.89 4495.68 4507.60 4583.65 4618.91 4626.89 4664.13 4678.44 4693.19 4697.55 4786.39 4830.20 4841.51 4848.81 4860.65 4870.71 4885.27 4898.33 4898.55 4936.33 5492.17 5541.25 5755.28 0.458523 0.484539 0.485483 0.398196 -1797.969196 -1797.943181 -1797.942236 -1798.029524 2.927654D-04 MUNgauss RevisionA2.0 retrievium 09-Jan-2021 DUDE c1ccc2c(c1)ccc(c2NC(=S)NC(=O)c3ccc(c(c3)[N+](=O)[O-])N4CCCCC4)O C14269565 RHF 6-31G(d) (6D,10F) C1 450.136177 |X|Y|Z| 55.874976 25.625140 143.842661 59.055058 26 6 7 23 3 |36.858105| |13.492872|36.858105| |7.902069|13.997564|36.858105| |6.777649|7.879024|13.424203|36.858105| |7.884814|6.838327|7.846433|13.523528|36.858105| |14.012886|7.953656|6.854041|7.805920|13.449121|36.858105| |5.121745|4.527769|5.112134|7.815377|13.399106|7.689234|36.858105| |3.942928|3.786928|4.513978|6.798990|7.886255|5.131504|14.089641|36.858105| |3.771577|3.932288|5.097217|7.849871|6.790315|4.512228|7.920240|13.427230|36.858105| |4.494107|5.096643|7.618478|13.333238|7.797165|5.093583|6.838445|7.904815|13.966633|36.858105| |3.738362|4.494672|6.616035|7.766172|5.101351|3.895436|4.525776|5.113888|7.844710|13.338890|53.358707| |3.144830|3.732714|5.049821|5.425629|3.982709|3.218267|3.664506|4.151586|5.893191|7.651451|19.337955|36.858105| |2.862733|3.241959|4.105962|4.559204|3.659942|2.992221|3.535819|4.078961|5.464776|6.000864|9.754077|11.496377|388.023441| |2.790423|3.348039|4.303634|4.232461|3.248385|2.764885|2.969671|3.253495|4.252628|5.238605|11.510716|13.762940|50.429140|53.358707| |2.321570|2.702199|3.280571|3.248632|2.644040|2.305541|2.486390|2.730409|3.419315|3.882391|7.301540|7.627307|41.644119|18.566956|36.858105| |2.131976|2.419284|2.894749|2.964978|2.479988|2.153845|2.398095|2.684655|3.341849|3.594622|6.371759|6.508378|42.267441|11.376942|16.084667|73.516695| |2.142367|2.501418|2.931035|2.790664|2.317763|2.083671|2.156008|2.304470|2.771307|3.146452|5.575838|5.074899|29.404855|10.681032|12.719587|14.398177|36.858105| |2.247041|2.675154|3.084392|2.808603|2.326502|2.133747|2.115982|2.206851|2.607443|3.031516|5.252681|4.540962|26.359612|8.920854|7.490129|9.473516|13.721003|36.858105| |2.010477|2.356966|2.622504|2.382396|2.027642|1.897105|1.853625|1.913164|2.203987|2.511137|4.150739|3.419952|20.827460|6.075275|5.007096|7.160064|7.911008|13.777585|36.858105| |1.771910|2.033004|2.243891|2.088450|1.809279|1.692560|1.682368|1.748997|1.998951|2.221373|3.610597|2.956136|18.490655|5.097876|4.412815|6.750391|6.753649|7.864610|13.683764|36.858105| |1.724457|1.960365|2.191928|2.089780|1.811550|1.672409|1.708058|1.803034|2.079073|2.276357|3.733149|3.112579|19.582460|5.424612|5.091758|8.098959|7.971991|6.956786|8.037897|13.639118|36.858105| 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|1.610412|1.826390|1.975134|1.837522|1.618784|1.533822|1.509779|1.557257|1.750239|1.925316|3.046439|2.434579|15.537902|4.010188|3.327156|5.293630|4.503914|5.115485|7.749231|13.512159|7.801536|5.123679|9.020619|8.834363|11.827503|53.358707| |1.505305|1.693176|1.813948|1.692894|1.505849|1.434735|1.409650|1.450240|1.615894|1.763967|2.746982|2.208181|14.542739|3.540986|2.930450|4.787468|3.773575|4.218154|5.808942|7.871579|5.763639|4.195212|7.316351|7.267962|11.101105|17.681396|36.858105| |1.360033|1.512237|1.602265|1.503488|1.354203|1.298799|1.274614|1.307332|1.440860|1.557632|2.387744|1.888355|12.526732|2.959787|2.403989|4.002117|2.949808|3.195407|4.074260|5.118955|4.249561|3.276935|5.994356|6.382033|9.399727|10.591356|12.497697|36.858105| |1.364178|1.517129|1.592133|1.482169|1.339071|1.294241|1.254116|1.276965|1.399914|1.519344|2.315596|1.800615|11.809515|2.805741|2.219536|3.654848|2.688332|2.975662|3.786889|4.455679|3.624004|2.893747|4.947230|5.555194|7.138287|8.984335|7.563551|12.454127|36.858105| |1.453863|1.626792|1.715619|1.591622|1.429059|1.377229|1.333809|1.359103|1.497538|1.634517|2.513262|1.937940|12.440342|3.059575|2.405980|3.904481|2.959078|3.300457|4.285368|5.116086|4.053647|3.190471|5.421786|6.201632|7.332087|10.630882|6.557870|7.577648|12.453337|36.858105| |1.631579|1.853655|1.978114|1.817516|1.607435|1.539240|1.488278|1.519379|1.694131|1.874052|2.936012|2.285610|14.410809|3.708756|2.932277|4.624786|3.789428|4.459910|6.451485|7.843149|5.301246|4.017309|6.348105|6.994028|8.098937|17.766144|7.824090|6.550980|7.565782|12.481346|36.858105| |2.986396|3.132176|3.900899|5.175728|4.595186|3.425028|5.302727|8.113218|14.187966|7.988771|9.125914|5.823677|40.554957|5.851360|3.623671|6.600751|2.859274|2.596596|2.193024|2.023930|2.151006|2.524313|2.638937|3.512233|3.122204|2.402322|1.629038|1.453203|1.400281|1.496207|1.687853|73.516695| |17.724640|8.825726|5.641519|4.902963|5.611905|8.990892|4.146974|3.290509|3.122184|3.585109|4.221009|2.690555|17.684632|3.326355|2.078648|3.409586|1.949380|2.057122|1.871467|1.658725|1.604999|1.714812|1.954895|2.503481|2.397649|2.074475|1.432550|1.303304|1.313927|1.395337|1.553776|4.554752|0.500000| |8.840828|17.713381|9.017983|5.615638|4.933741|5.664479|3.606070|3.132146|3.282512|4.132505|5.323033|3.395440|21.009120|4.331837|2.614400|4.124883|2.489106|2.731068|2.444392|2.088507|1.980685|2.119820|2.349605|2.973536|2.859488|2.571863|1.753923|1.566526|1.583432|1.698359|1.939323|4.845837|0.213755|0.500000| |5.632249|9.030005|17.747587|8.819640|5.600864|4.944820|4.148288|3.920323|4.657806|6.965528|10.186677|5.910094|31.636478|7.182769|3.841697|5.803602|3.450706|3.718245|3.076278|2.564748|2.483811|2.779351|2.864482|3.633362|3.409124|3.023361|2.020264|1.761228|1.746931|1.893534|2.220726|6.719855|0.124243|0.218091|0.500000| |8.994762|5.639269|4.941372|5.592322|8.859249|17.706738|7.081849|4.719134|3.938970|4.149300|4.442805|2.773530|18.795291|3.283579|2.057509|3.460161|1.870835|1.905757|1.713643|1.545448|1.530938|1.660971|1.884173|2.440523|2.302803|1.921458|1.327309|1.210060|1.206563|1.278987|1.417004|5.513700|0.215958|0.124206|0.107372|0.500000| |4.703615|3.945892|4.157551|5.592241|8.830321|7.066069|17.712199|9.039923|5.629896|4.933649|4.907007|3.041668|21.281813|3.462181|2.181915|3.768026|1.922205|1.893086|1.681555|1.537675|1.557884|1.719441|1.931565|2.528672|2.347981|1.895963|1.307500|1.190549|1.174044|1.244156|1.377139|7.603602|0.111518|0.089901|0.095809|0.215094|0.500000| |3.284652|3.130767|3.599001|4.916723|5.598665|4.141461|8.961257|17.747416|8.908248|5.668700|5.682633|3.585970|25.942843|3.935838|2.506454|4.471052|2.126929|2.018711|1.767269|1.635641|1.697478|1.914414|2.114295|2.797545|2.549256|1.993470|1.369683|1.241654|1.210118|1.283674|1.424652|13.408246|0.078852|0.074085|0.089521|0.111416|0.215138|0.500000| |3.617436|4.389691|6.247789|6.707071|4.633227|3.686369|4.084199|4.478616|6.287910|9.253948|25.976908|9.520429|38.310511|11.041915|5.260461|7.923010|4.217122|4.006205|3.187761|2.772959|2.857308|3.394274|3.304761|4.332155|3.808402|3.182147|2.072782|1.805376|1.765167|1.942021|2.279307|9.969860|0.084326|0.108440|0.202480|0.086351|0.092593|0.104040|0.500000| |2.924609|3.597354|4.632153|4.314681|3.277186|2.835961|2.922857|3.119653|3.980253|5.053926|10.885487|9.374025|38.388331|26.024829|9.360643|10.964367|7.563529|7.214252|4.879513|3.949462|4.042944|5.078826|4.317461|5.475426|4.857665|4.226655|2.681646|2.241508|2.158997|2.394253|2.944987|6.889092|0.071181|0.096505|0.165446|0.068227|0.069757|0.076464|0.249557|0.500000| |2.532377|3.094671|3.611470|3.180803|2.581849|2.371297|2.300145|2.371889|2.812559|3.371069|5.889591|5.073521|28.738107|9.761602|6.855020|8.701486|8.887401|17.723285|8.978622|5.631147|4.996683|5.653810|4.918898|5.765406|5.686880|5.663602|3.601733|2.826424|2.691859|2.949620|3.859851|4.853900|0.063927|0.088522|0.125538|0.058125|0.056761|0.059468|0.123136|0.230393|0.500000| |2.031347|2.390928|2.606350|2.322658|1.990411|1.890585|1.803150|1.836101|2.088108|2.389468|3.863878|3.104435|19.122157|5.273760|4.082527|5.986688|5.646137|8.962164|17.753291|8.941053|5.689072|4.965848|5.626574|6.200005|6.803670|9.655017|5.713454|4.111589|4.010827|4.510307|6.921212|3.640017|0.052973|0.070160|0.084788|0.047461|0.045656|0.047008|0.082303|0.119142|0.217965|0.500000| |1.780390|2.006265|2.298044|2.272408|1.959668|1.765420|1.883654|2.043392|2.409840|2.583685|4.324619|3.752019|23.764744|6.592435|7.193808|13.213605|8.919160|5.661237|4.967365|5.602776|8.946816|17.772587|10.014059|13.144902|9.510882|5.673731|3.568397|2.924356|2.584753|2.815050|3.375552|4.606833|0.045475|0.054935|0.071636|0.044888|0.047344|0.053817|0.090665|0.125460|0.124113|0.107817|0.500000| |1.558217|1.760390|1.874339|1.731256|1.538753|1.474422|1.430826|1.462619|1.625539|1.786401|2.770638|2.226173|14.722137|3.545831|2.876262|4.649236|3.655052|4.286331|5.938224|6.785469|4.879174|3.824917|5.854302|6.085429|8.402208|12.286700|17.415141|8.822307|6.775151|5.744748|7.047809|2.887223|0.041299|0.051057|0.058159|0.037825|0.036871|0.038229|0.057766|0.074860|0.105136|0.178101|0.090076|0.500000| |1.482019|1.661129|1.791316|1.688390|1.502058|1.422483|1.414805|1.465067|1.637309|1.775971|2.770317|2.259240|15.105795|3.619860|3.076626|5.124849|3.950193|4.208829|5.437511|7.446138|6.258097|4.550681|8.246910|7.839336|13.630945|12.466443|17.663046|8.858845|5.514652|4.916619|5.681223|2.959141|0.039053|0.047428|0.055283|0.036593|0.036425|0.038561|0.057562|0.074629|0.098717|0.139359|0.108858|0.301433|0.500000| |1.300986|1.439368|1.517632|1.427020|1.292382|1.243333|1.219030|1.248268|1.368878|1.473878|2.240497|1.774275|11.942386|2.744457|2.219332|3.732937|2.662577|2.867711|3.531207|4.200022|3.617349|2.912099|5.087794|5.530299|8.003807|7.664244|8.889339|17.537976|8.801332|5.505587|4.911600|2.452846|0.034738|0.041420|0.046087|0.032277|0.031727|0.033007|0.046699|0.057245|0.071817|0.099954|0.073295|0.215594|0.212404|0.500000| |1.311326|1.451404|1.543654|1.461377|1.319141|1.260113|1.249306|1.287688|1.419843|1.524418|2.336991|1.847273|12.263603|2.892441|2.372466|4.000640|2.890806|3.022956|3.740062|4.853001|4.344144|3.317521|6.679573|7.150529|11.101886|9.545847|8.937957|17.554356|8.830500|6.773403|5.716517|2.564287|0.034848|0.041497|0.046951|0.032680|0.032436|0.034104|0.049178|0.060529|0.073653|0.100960|0.083993|0.174093|0.218262|0.302153|0.500000| |1.392373|1.551540|1.617018|1.493796|1.350714|1.312955|1.258752|1.274612|1.393250|1.518642|2.304534|1.788603|11.764654|2.770908|2.164337|3.544017|2.601098|2.944843|3.740735|4.136978|3.311151|2.719073|4.351622|4.915752|6.157934|7.780606|6.761428|8.847896|17.493732|8.855031|6.779513|2.460697|0.037383|0.045297|0.049308|0.033982|0.032762|0.033468|0.048631|0.059375|0.075531|0.114973|0.067166|0.197998|0.139051|0.215742|0.173581|0.500000| |1.271217|1.402684|1.465149|1.371476|1.248234|1.209586|1.174335|1.194981|1.302382|1.404005|2.121759|1.640141|10.823296|2.525816|1.988673|3.311504|2.356934|2.556413|3.129567|3.620069|3.103145|2.541953|4.368182|5.052712|6.330521|6.727120|5.504012|8.808141|17.548395|8.815116|5.505036|2.319521|0.034126|0.040574|0.044298|0.031467|0.030663|0.031578|0.044889|0.053761|0.064954|0.090858|0.064393|0.138815|0.123574|0.209276|0.214589|0.303255|0.500000| |1.449460|1.618706|1.691342|1.561535|1.408388|1.366733|1.310654|1.327453|1.454134|1.589063|2.423961|1.845072|11.809894|2.882135|2.220950|3.598634|2.672712|2.997304|3.767095|4.193828|3.412954|2.808790|4.508378|5.333148|5.971359|7.682544|4.908381|5.503595|8.795763|17.534623|8.880934|2.566564|0.038832|0.047199|0.051637|0.035310|0.034053|0.034796|0.052221|0.063114|0.076353|0.113081|0.069551|0.128772|0.108070|0.123214|0.138703|0.215574|0.209640|0.500000| |1.400953|1.559226|1.651783|1.547949|1.393143|1.336590|1.309016|1.340792|1.478129|1.601729|2.463351|1.897570|12.182845|2.993252|2.376100|3.899683|2.902541|3.119893|3.916400|4.857981|4.129027|3.225768|5.881746|6.893362|7.953050|9.599912|5.741073|6.788391|8.838741|17.544402|8.913413|2.644926|0.037276|0.044869|0.050415|0.034559|0.033941|0.035316|0.053017|0.064713|0.076695|0.108989|0.080525|0.132535|0.128798|0.138864|0.198133|0.173707|0.214745|0.302057|0.500000| |1.706623|1.946621|2.088775|1.917469|1.687505|1.610520|1.559336|1.593691|1.784445|1.982135|3.129191|2.407258|14.860759|3.944467|3.080998|4.801600|3.982126|4.645462|6.418016|7.399869|5.353981|4.186985|6.303308|7.281536|7.550556|12.488891|5.672756|4.902749|5.507620|8.837855|17.583876|3.158241|0.044981|0.056449|0.065389|0.041065|0.039961|0.041406|0.068544|0.088718|0.111401|0.182667|0.097709|0.144018|0.127667|0.107942|0.128016|0.139233|0.123448|0.212500|0.216959|0.500000| |1.701887|1.945881|2.059107|1.865823|1.648322|1.589934|1.513329|1.533033|1.704130|1.900342|2.963205|2.300443|14.534125|3.705153|2.865297|4.477691|3.649081|4.516591|6.583039|6.700411|4.552934|3.665090|5.286070|5.899523|6.792786|12.205358|7.002440|5.743739|6.808239|8.864586|17.427084|2.987375|0.045174|0.057202|0.064487|0.040563|0.038905|0.039757|0.063600|0.082234|0.113137|0.229464|0.085516|0.209221|0.143344|0.129019|0.132206|0.199692|0.139452|0.216726|0.174325|0.301461|0.500000| 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