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CC1(CC2=C([C@H](C(=C(N2c3ccc(cc3)OC)N)C#N)c4ccc(cc4)[N+](=O)[O-])C(=O)C1)C C01[X(C25H24N4O4)] 165 C01 543 COc1ccc(cc1)N1C(=C(C#N)[C@@H](C2=C1CC(C)(C)CC2=O)c1ccc(cc1)[N+](=O)[O-])N N#CC1=C(N)N([C]2[CH][CH][C]([CH][CH]2)OC)C2=C([C@H]1[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])C(=O)CC(C2)(C)C CO[C]1[CH][CH][C]([CH][CH]1)N2C(=C(C#N)[C@H]([C]3[CH][CH][C]([CH][CH]3)N([O])[O])C4=C2CC(C)(C)CC4=O)N InChIKey=XKTUWRJNTWEVGV-QFIPXVFZSA-N InChI=1S/C25H24N4O4/c1-25(2)12-20-23(21(30)13-25)22(15-4-6-17(7-5-15)29(31)32)19(14-26)24(27)28(20)16-8-10-18(33-3)11-9-16/h4-11,22H,12-13,27H2,1-3H3/t22-/m0/s1 InChI=1/C25H24N4O4/c1-25(2)12-20-23(21(30)13-25)22(15-4-6-17(7-5-15)29(31)32)19(14-26)24(27)28(20)16-8-10-18(33-3)11-9-16/h4-11,22H,12-13,27H2,1-3H3/t22-/m0/s1 3334.6319462217 -1477.7991258 1-A 16246.4510 117 426 543 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1392.58 1413.39 1431.22 1466.16 1487.78 1490.46 1555.47 1558.29 1586.27 1591.71 1592.43 1601.91 1605.89 1621.58 1641.89 1653.88 1696.74 1726.32 1731.65 1740.27 1788.51 1811.76 1817.22 1823.68 1848.50 1857.12 1860.91 1861.32 1882.50 1893.87 1897.42 1918.57 1932.16 1968.43 2002.07 2044.76 2063.54 2069.18 2084.70 2089.19 2097.26 2125.48 2140.93 2160.72 2227.82 2236.45 2245.81 2269.65 2272.81 2283.28 2316.91 2334.85 2347.19 2352.59 2356.16 2362.32 2376.03 2377.56 2385.68 2388.46 2412.26 2442.53 2529.03 2548.72 2549.54 2594.31 2612.92 2638.03 2678.21 2686.55 2827.37 3683.32 4592.19 4599.66 4605.84 4618.15 4625.86 4682.67 4689.69 4696.18 4703.08 4716.11 4721.13 4726.23 4728.13 4805.69 4849.83 4867.56 4868.58 4895.28 4897.51 4912.70 4943.62 4946.30 5488.86 5647.37 0.489412 0.517212 0.518156 0.428419 -1477.309714 -1477.281914 -1477.280969 -1477.370706 3.009794D-04 MUNgauss RevisionA2.0 retrievium 25-Dec-2020 DUDE CC1(CC2=C([C@H](C(=C(N2c3ccc(cc3)OC)N)C#N)c4ccc(cc4)[N+](=O)[O-])C(=O)C1)C C01056978 RHF 6-31G(d) (6D,10F) C1 444.179755 |X|Y|Z| 102.393898 58.521009 48.343571 66.167014 22 6 7 21 1 |36.858105| |12.421045|36.858105| |7.627929|12.385660|36.858105| |4.923494|7.425185|12.578599|36.858105| |4.364781|6.542301|7.611474|14.228420|36.858105| |3.243216|4.329602|4.861974|7.589204|12.577983|36.858105| |3.022930|3.889951|4.179912|5.844180|9.020318|17.598316|0.500000| |2.892519|3.666908|4.446564|6.856765|7.748589|12.608378|0.249108|36.858105| |3.059194|3.832481|5.070522|7.909922|6.848810|7.571483|0.161494|14.116366|36.858105| |3.829567|4.989201|7.688762|13.585447|7.975047|6.576527|0.141285|7.983312|13.697275|53.358707| |3.697944|4.419173|6.731499|7.693254|5.146099|4.405117|0.102166|5.170188|7.806088|18.047965|36.858105| |3.569329|3.956284|5.778625|5.780226|4.196872|3.620767|0.088836|4.176081|5.744026|10.552063|13.686568|36.858105| |3.168727|3.319485|4.424039|4.186431|3.261249|2.892105|0.072297|3.259435|4.192144|6.969525|7.921142|13.834422|36.858105| |2.937711|3.077744|3.926695|3.733160|2.973569|2.681878|0.066450|2.991182|3.775663|6.140052|6.836974|7.929384|13.660224|36.858105| |3.006058|3.278463|4.186510|4.124194|3.257948|2.956355|0.071470|3.298924|4.216603|6.964675|7.906812|6.875659|7.925086|13.725906|36.858105| |3.346394|3.895125|5.295594|5.644643|4.202801|3.759195|0.087522|4.273682|5.834826|10.609647|13.802009|7.974326|6.896175|7.936769|13.724737|36.858105| |2.572880|2.610568|3.157266|2.972073|2.465988|2.256068|0.056915|2.478554|2.998855|4.662824|4.618789|5.307975|8.219732|14.206243|7.881491|5.206899|73.516695| |2.321486|2.355358|2.749917|2.612863|2.220562|2.059896|0.052004|2.238479|2.645615|4.024924|3.786611|3.987336|5.257472|8.011586|6.718990|4.512632|24.138163|36.858105| |2.613430|3.101859|3.973123|5.255901|4.595227|5.034111|0.118529|7.973116|13.921956|11.093713|7.079033|5.719953|4.420973|4.030779|4.433994|5.771195|5.714976|2.827315|53.358707| |2.386131|2.888626|3.344978|4.538237|5.044609|7.534582|0.195621|13.333135|7.987284|7.051244|3.949862|3.406399|2.797384|2.597657|2.815502|3.447436|3.937300|2.025854|9.332032|36.858105| |2.092015|2.467184|2.791684|3.572515|3.905810|5.353158|0.149274|7.416552|5.582908|5.450506|3.277131|2.926663|2.484157|2.327066|2.491799|2.944792|3.599752|1.869673|7.442176|16.710869|53.358707| |2.926992|3.827902|4.003561|5.472445|7.549645|12.429272|0.250116|7.510002|5.446673|6.720053|3.685669|3.016527|2.522317|2.431323|2.741652|3.420608|3.696490|1.947445|5.607553|5.940171|6.400842|36.858105| |2.624142|3.303152|3.272535|4.094838|5.446346|7.514132|0.206846|5.189874|3.977911|5.000836|2.919148|2.496410|2.141790|2.068850|2.289662|2.743443|3.214547|1.708322|4.400025|4.733204|5.592939|13.715157|36.858105| |2.348154|2.866525|2.792929|3.318815|4.068141|4.992223|0.134367|3.948978|3.250414|4.160563|2.546743|2.194111|1.928142|1.896767|2.109802|2.475940|2.985800|1.611116|3.773198|3.753435|4.663085|7.894953|13.768113|36.858105| |2.304920|2.799003|2.760095|3.244165|3.767919|4.434216|0.112095|3.747558|3.228407|4.177493|2.613902|2.217028|1.968632|1.974211|2.237830|2.626381|3.107705|1.696661|3.818840|3.522661|4.375075|6.893471|8.006337|13.793875|36.858105| |2.495637|3.086934|3.145914|3.793778|4.265448|4.984694|0.116897|4.365257|3.859160|5.010616|3.111284|2.549880|2.246624|2.277618|2.649918|3.194124|3.531821|1.928619|4.513157|3.922948|4.710684|7.888298|6.865032|7.887852|13.763635|36.858105| |2.830558|3.646542|3.874769|5.088732|5.935661|7.480886|0.156060|6.249363|5.272319|6.704216|3.862803|3.055052|2.600203|2.587780|3.024519|3.823418|3.919331|2.097008|5.706577|5.084956|5.676926|13.675618|7.957609|6.873670|8.014920|13.807455|36.858105| |2.029785|2.385193|2.328718|2.631963|2.946341|3.311999|0.086054|2.932274|2.620318|3.431226|2.227456|1.925941|1.746067|1.769278|1.993498|2.275219|2.830053|1.565014|3.209611|2.827695|3.625697|4.515112|5.132993|7.782671|13.086643|7.783732|5.139256|53.358707| |1.892135|2.192289|2.117254|2.364139|2.662637|2.977881|0.079924|2.627814|2.338435|3.060691|1.995145|1.754613|1.596965|1.607259|1.785174|2.014611|2.590478|1.430259|2.880460|2.575397|3.355406|3.893281|4.675476|7.074715|8.379311|5.422181|4.097669|21.716965|73.516695| |1.960905|2.278708|2.243532|2.501085|2.712513|2.978187|0.076254|2.725170|2.509609|3.316437|2.201105|1.899062|1.741540|1.789786|2.034950|2.299445|2.876267|1.608409|3.129767|2.619187|3.366349|3.895255|4.095369|5.422907|8.379994|7.086930|4.685340|21.692529|16.023822|73.516695| |4.919690|7.495029|6.556283|7.785293|12.886567|7.490424|0.199700|5.019732|4.490784|6.925777|3.870261|3.394044|2.773689|2.547306|2.729071|3.320821|3.869904|1.980892|4.628827|3.832259|4.324177|5.925789|5.147666|3.958301|3.531070|3.734696|4.680372|3.860017|4.681441|4.581617|36.858105| |3.930598|5.272833|4.641293|5.398541|8.165292|6.837117|0.210738|4.521794|3.843053|5.499986|3.180368|2.840784|2.382450|2.210740|2.358234|2.805305|3.418893|1.770188|4.108356|3.699293|4.286654|5.957371|5.926978|4.429546|3.704677|3.693052|4.440288|4.043602|5.020052|4.677040|15.889983|73.516695| |7.597895|12.448287|7.661554|6.617124|7.422214|4.847073|0.128919|3.815538|3.716236|6.070592|3.716354|3.398799|2.839065|2.596661|2.728152|3.219761|3.980595|2.028771|4.039035|3.038746|3.536032|4.143998|3.723447|3.119768|2.899692|3.073409|3.642248|3.323043|4.061189|4.040530|12.596246|14.336541|36.858105| |7.632183|12.383989|7.526932|5.965131|5.613361|4.088855|0.099697|3.432387|3.532457|6.016297|3.988194|3.412474|2.969888|2.905357|3.233741|3.835259|4.429190|2.322636|3.958298|2.748932|3.221767|4.004855|3.474390|3.134835|3.170779|3.549378|4.055811|3.692842|4.361974|4.657364|6.133764|8.495396|7.553217|36.858105| |17.537156|8.759035|6.943488|4.514776|3.850146|2.959990|0.075674|2.723113|2.949423|5.068057|3.804841|3.698480|3.399123|3.222244|3.289814|3.562739|5.042653|2.566162|3.506400|2.263540|2.715159|2.716043|2.418566|2.198033|2.199475|2.410823|2.706123|2.664263|3.225895|3.408335|4.057131|5.902376|5.502219|6.936487|0.500000| |17.550392|8.779751|5.515433|4.050283|3.824086|2.952263|0.077750|2.598001|2.681563|4.393435|3.088427|2.969670|2.688894|2.537439|2.608485|2.865596|4.033028|2.085647|3.150436|2.186290|2.638433|2.742996|2.529710|2.298992|2.247046|2.387171|2.645455|2.726712|3.351003|3.432315|4.516518|6.762774|6.878711|6.983489|0.301740|0.500000| |17.543081|8.739928|6.922230|4.652632|4.129209|3.115756|0.082331|2.829514|3.001022|5.048062|3.601859|3.649875|3.233783|2.901618|2.875548|3.161835|4.547442|2.271230|3.522789|2.356767|2.825704|2.737416|2.469057|2.192179|2.128186|2.286678|2.603142|2.555775|3.134424|3.214319|4.619167|6.670273|6.930698|5.507257|0.301300|0.301606|0.500000| |6.803609|8.860999|17.611147|8.924410|5.780428|4.161004|0.098764|4.005225|4.757343|9.882737|7.713802|6.351719|5.069013|4.694464|5.168584|6.571934|6.520098|3.184025|5.351657|3.093490|3.561592|3.625223|2.971760|2.612073|2.654917|3.080532|3.712562|3.095312|3.647533|3.966808|4.945965|6.720058|5.567506|7.139702|0.202592|0.140123|0.165267|0.500000| |7.297360|8.812053|17.507612|8.986209|6.189259|4.285632|0.107322|4.088596|4.696405|9.120961|6.305200|6.326214|4.769443|3.965696|3.958504|4.739149|5.727386|2.734855|5.214608|3.177156|3.660653|3.456841|2.908527|2.490025|2.432138|2.716658|3.282314|2.832713|3.406886|3.562293|5.604640|7.435480|6.728524|5.509304|0.183009|0.145336|0.218894|0.305346|0.500000| |3.593642|3.953027|5.694657|5.761137|4.317702|3.704631|0.093386|4.251921|5.623037|9.705697|8.908836|17.710140|8.953425|5.641441|4.952814|5.664232|7.620272|3.331089|7.374737|3.491343|4.086927|2.984027|2.499275|2.169112|2.150161|2.428113|2.914954|2.536465|3.046694|3.231965|3.540097|5.274108|3.548157|3.270189|0.100072|0.083078|0.105987|0.157030|0.190211|0.500000| |2.945138|2.986394|3.814025|3.563896|2.882235|2.578765|0.065873|2.872330|3.551992|5.643110|5.628297|8.901480|17.744461|8.948640|5.655846|4.966312|13.510444|4.873025|5.109704|2.527141|3.105680|2.253718|1.949861|1.762162|1.785301|2.005261|2.291217|2.173537|2.619492|2.825176|2.522382|3.904712|2.611089|2.647562|0.087341|0.070222|0.085455|0.116779|0.117990|0.214390|0.500000| |2.728765|2.944569|3.565956|3.515682|2.893114|2.674623|0.065071|2.936594|3.599993|5.674632|5.652721|4.957799|5.627497|8.863885|17.770277|8.958907|12.481777|7.433866|5.156623|2.563134|3.133218|2.561176|2.168059|2.035569|2.190571|2.596392|2.879053|2.697009|3.145714|3.646522|2.474165|3.860889|2.471339|3.010825|0.083320|0.067155|0.071734|0.120095|0.092570|0.107597|0.124075|0.500000| |3.212681|3.840919|4.930823|5.520459|4.324399|3.979768|0.090679|4.439831|5.777000|9.776537|8.961274|5.663973|4.964793|5.649677|8.928658|17.726832|7.456761|3.907264|7.487238|3.571524|4.135562|3.808927|2.999923|2.738751|2.983257|3.767995|4.525120|3.489990|3.964518|4.655655|3.393035|5.144149|3.206629|4.020059|0.093982|0.077951|0.082515|0.164550|0.117156|0.124475|0.107763|0.216996|0.500000| |2.168107|2.242540|2.616544|2.562160|2.198228|2.077463|0.052279|2.287167|2.707217|4.018258|3.736781|3.796610|4.765806|7.037517|6.721226|4.576197|16.431567|17.570063|4.029971|2.091967|2.641373|1.980191|1.732948|1.640903|1.739802|1.989118|2.154279|2.188300|2.602415|2.952458|1.941903|3.103813|1.955266|2.234672|0.065627|0.054414|0.058697|0.083175|0.071475|0.088233|0.120077|0.223238|0.112910|0.500000| |2.460508|2.480251|2.856251|2.662303|2.260267|2.074074|0.052151|2.214704|2.593894|4.013373|3.733804|3.791006|4.757196|7.029463|6.719557|4.572825|16.430917|17.568991|3.675479|1.985254|2.481563|1.981707|1.739589|1.648986|1.746668|1.990916|2.151031|2.199063|2.617864|2.964720|2.032192|3.218300|2.101257|2.490367|0.076823|0.061527|0.065878|0.093637|0.077637|0.088103|0.119844|0.223380|0.112798|0.298656|0.500000| |2.128223|2.127146|2.438215|2.309489|1.993805|1.858056|0.047432|2.006803|2.332475|3.497881|3.183104|3.417823|4.422948|5.889572|4.902842|3.618868|16.997337|17.658603|3.386714|1.838378|2.331059|1.758636|1.561023|1.477374|1.547990|1.738724|1.875606|1.957235|2.352536|2.623705|1.803541|2.889418|1.855412|2.087699|0.065088|0.053627|0.058345|0.076908|0.068160|0.082236|0.121591|0.145526|0.088940|0.299970|0.299991|0.500000| |2.336285|2.737747|3.361583|4.329068|4.049941|4.701829|0.115491|7.480080|9.485158|8.047559|5.168575|4.495584|3.681369|3.399699|3.666373|4.480959|5.022221|2.530547|26.008796|8.011197|9.279990|3.942536|3.184217|2.744847|2.753988|3.189946|3.938248|3.170075|3.743273|4.018890|3.105830|5.054280|2.687072|2.587574|0.063604|0.058343|0.064544|0.091322|0.090866|0.122783|0.090253|0.090167|0.122191|0.074074|0.066945|0.062871|0.500000| |2.621878|3.033299|3.950875|4.894606|4.103324|4.203634|0.102018|5.922167|9.371539|10.205480|7.890006|7.095926|5.414211|4.722503|4.942783|6.149446|6.553353|3.135872|26.065624|5.191516|5.993190|3.477131|2.813146|2.448088|2.477897|2.886601|3.536073|2.888780|3.413433|3.704241|3.147465|4.932428|2.851273|2.797192|0.072638|0.063999|0.072984|0.110840|0.109436|0.182915|0.125972|0.113234|0.149097|0.090875|0.081504|0.076344|0.316835|0.500000| |2.580775|3.202649|3.138376|3.860661|5.215290|7.000552|0.229894|4.837893|3.696418|4.652918|2.730264|2.394533|2.053965|1.958214|2.128237|2.518216|3.060219|1.616867|4.119712|4.543109|5.482300|8.926897|17.754836|8.957996|5.684120|4.950948|5.656015|5.671764|7.162035|6.050974|5.288515|11.910201|3.777141|3.242340|0.065226|0.069534|0.068511|0.077831|0.079316|0.067813|0.052502|0.055669|0.074721|0.045335|0.045550|0.041296|0.083565|0.074122|0.500000| |2.157315|2.571150|2.472288|2.856735|3.442181|4.072726|0.114710|3.322734|2.785512|3.586692|2.239420|1.967899|1.747719|1.717113|1.887696|2.176214|2.731831|1.478232|3.301458|3.243817|4.151614|5.623413|8.888943|17.786695|8.941965|5.635285|4.957859|9.776412|14.136938|8.825426|3.481915|7.099233|2.828551|2.783574|0.056028|0.059392|0.056325|0.064285|0.062201|0.054381|0.044793|0.050775|0.065966|0.041736|0.041987|0.037915|0.067242|0.060328|0.214796|0.500000| |2.367505|2.864258|2.937428|3.428315|3.654972|4.064170|0.096495|3.777565|3.525486|4.654105|3.017219|2.474422|2.221355|2.299131|2.713584|3.218950|3.588655|1.989500|4.283432|3.441106|4.211910|5.617512|4.953434|5.637154|8.934531|17.787162|8.893893|9.788577|8.834627|14.189360|3.219839|5.561236|2.766734|3.337728|0.064676|0.062939|0.060082|0.082171|0.070750|0.064513|0.054958|0.075457|0.107657|0.057423|0.057380|0.049695|0.083775|0.077188|0.107584|0.124357|0.500000| |2.950507|3.806160|4.284027|5.770935|6.021429|6.944923|0.140831|6.729811|6.368455|8.246108|4.725631|3.540842|2.980236|3.000954|3.624519|4.811708|4.449122|2.371838|6.819017|5.167530|5.654026|8.896483|5.652341|4.953791|5.689216|8.987091|17.734257|5.680365|6.056042|7.182267|4.457437|7.120396|3.612498|4.199026|0.079779|0.075053|0.075287|0.117801|0.099408|0.091301|0.071447|0.095092|0.167375|0.068081|0.067583|0.058121|0.125122|0.115669|0.124205|0.107632|0.215350|0.500000| |7.104378|8.830083|6.897966|5.910913|6.304738|4.390278|0.121588|3.628464|3.570315|5.745064|3.587484|3.441814|2.870342|2.560255|2.616705|3.034439|3.949891|1.989380|3.949673|2.947358|3.462306|3.618481|3.291924|2.764665|2.556843|2.690855|3.167524|2.968926|3.663904|3.621266|9.064821|11.984389|17.488148|5.499208|0.143425|0.174898|0.214273|0.140228|0.198066|0.103587|0.074701|0.065317|0.081855|0.053007|0.056680|0.050906|0.073408|0.078671|0.094954|0.070638|0.067848|0.088068|0.500000| |6.759918|8.733967|5.519103|4.907089|5.573426|4.108591|0.112222|3.255332|3.122998|4.907108|3.102883|2.863531|2.468550|2.299109|2.415732|2.786407|3.591836|1.857787|3.494618|2.692228|3.197875|3.758617|3.563193|3.077484|2.840264|2.926426|3.333127|3.312597|4.103507|4.009476|9.013922|13.511431|17.584811|6.949581|0.138692|0.200093|0.167117|0.123640|0.138244|0.082199|0.063767|0.061914|0.078058|0.049793|0.053686|0.047558|0.065620|0.068493|0.101439|0.079117|0.073424|0.089707|0.303028|0.500000| |6.996530|8.765532|6.837056|5.263235|4.624399|3.559733|0.086540|3.154609|3.358752|5.779132|4.107046|3.508681|3.143645|3.168539|3.585530|4.160253|4.835668|2.561925|3.879450|2.563011|3.030522|3.515636|3.041168|2.810061|2.922269|3.329631|3.723036|3.479900|4.086989|4.494299|4.665616|6.738654|5.489714|17.538893|0.209700|0.173703|0.141671|0.213195|0.143234|0.090606|0.077163|0.093929|0.121293|0.067908|0.077861|0.063456|0.069989|0.077242|0.078263|0.069636|0.090096|0.110825|0.123101|0.141200|0.500000| 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