Version2.0 2020-08-09T15:06:22Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 14-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccccc1c2nc(on2)CC(=O)NCc3cc4ccccc4[nH]c3=O C62221913 RHF 6-31G(d) (6D,7F) Cc1ccccc1c2nc(on2)CC(=O)NCc3cc4ccccc4[nH]c3=O C01[X(C21H18N4O3)] 132 C1 456 O=C(Cc1onc(n1)c1ccccc1C)NCc1cc2ccccc2[nH]c1=O O=C(Cc1onc(n1)c1ccccc1C)NCc1cc2ccccc2[nH]c1=O Cc1ccccc1c2noc(CC(=O)NCC3=Cc4ccccc4NC3=O)n2 InChIKey=MCFXEHDUYASDSO-UHFFFAOYSA-N InChI=1S/C21H18N4O3/c1-13-6-2-4-8-16(13)20-24-19(28-25-20)11-18(26)22-12-15-10-14-7-3-5-9-17(14)23-21(15)27/h2-10H,11-12H2,1H3,(H,22,26)(H,23,27) InChI=1/C21H18N4O3/c1-13-6-2-4-8-16(13)20-24-19(28-25-20)11-18(26)22-12-15-10-14-7-3-5-9-17(14)23-21(15)27/h2-10H,11-12H2,1H3,(H,22,26)(H,23,27)/f/h22-23H Cc1ccccc1c2nc(on2)CC(=O)NCc3cc4ccccc4[nH]c3=O C01[X(C21H18N4O3)] 132 C01 456 O=C(Cc1onc(n1)c1ccccc1C)NCc1cc2ccccc2[nH]c1=O O=C(CC1=[N][C]([N]O1)[C]1[CH][CH][CH][CH][C]1C)NCC1=[CH][C]2[CH][CH][CH][CH][C]2NC1=O C[C]1[CH][CH][CH][CH][C]1[C]2[N]OC(=N2)CC(=O)NCC3=C[C]4[CH][CH][CH][CH][C]4NC3=O InChIKey=MCFXEHDUYASDSO-UHFFFAOYSA-N InChI=1S/C21H18N4O3/c1-13-6-2-4-8-16(13)20-24-19(28-25-20)11-18(26)22-12-15-10-14-7-3-5-9-17(14)23-21(15)27/h2-10H,11-12H2,1H3,(H,22,26)(H,23,27) InChI=1/C21H18N4O3/c1-13-6-2-4-8-16(13)20-24-19(28-25-20)11-18(26)22-12-15-10-14-7-3-5-9-17(14)23-21(15)27/h2-10H,11-12H2,1H3,(H,22,26)(H,23,27)/f/h22-23H 2323.2936040676 -1248.1342568 1-A 17725.9983 98 358 456 |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| -20.65641 -20.53514 -20.53341 -15.62373 -15.61336 -15.58819 -15.56183 -11.36502 -11.36072 -11.35273 -11.30946 -11.30614 -11.27434 -11.27217 -11.26608 -11.25930 -11.25927 -11.25814 -11.25284 -11.25226 -11.24555 -11.24399 -11.24259 -11.23276 -11.23031 -11.22414 -11.22341 -11.20769 -1.53862 -1.40696 -1.40223 -1.28919 -1.25699 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1760.39 1771.23 1818.15 1830.37 1889.07 1894.53 1899.93 1927.04 1931.54 1974.72 1984.06 2023.31 2033.90 2050.15 2054.53 2088.82 2166.93 2206.46 2231.49 2236.66 2263.03 2278.41 2302.54 2307.90 2338.35 2347.72 2356.65 2369.25 2403.79 2404.97 2457.52 2524.29 2550.53 2560.53 2604.05 2611.16 2655.40 2665.27 2770.00 2822.21 4639.10 4667.21 4694.73 4735.76 4740.24 4741.59 4801.62 4828.96 4834.80 4843.15 4850.24 4851.05 4863.33 4869.97 4886.07 4918.72 5538.90 5568.68 0.389494 0.411286 0.412230 0.332425 -1247.744763 -1247.722971 -1247.722027 -1247.801832 2.676673D-04 MUNgauss RevisionA2.0 retrievium 09-Aug-2020 DUDE Cc1ccccc1c2nc(on2)CC(=O)NCc3cc4ccccc4[nH]c3=O C62221913 RHF 6-31G(d) (6D,10F) C1 374.137891 |X|Y|Z| 120.413283 49.488406 27.883849 54.976471 25 6 7 8 20 4 1 |36.858105| |12.603653|36.858105| |7.635407|13.703444|36.858105| |5.027713|7.850444|13.765048|36.858105| |4.410289|6.780828|7.957495|13.779962|36.858105| |4.967876|7.867731|6.937020|7.989376|13.789487|36.858105| 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|1.622729|1.706206|1.592961|1.618855|1.776898|1.942283|1.898097|2.058277|3.134360|2.366360|3.823229|2.698293|2.604291|3.096229|5.841819|4.379696|3.796463|5.117790|7.608978|13.629099|36.858105| |1.486900|1.570076|1.483951|1.520992|1.667006|1.795665|1.735507|1.851562|2.799088|2.083362|3.375325|2.413079|2.267183|2.592971|4.802923|3.654586|3.050779|3.926928|5.071529|7.901242|13.857525|36.858105| |1.418051|1.500892|1.421590|1.463002|1.608909|1.730349|1.662919|1.773868|2.700706|2.009834|3.235554|2.305334|2.214346|2.480740|4.461486|3.555603|2.917546|3.781412|4.508687|6.860781|7.963979|13.652433|36.858105| |1.458338|1.542197|1.449631|1.487764|1.644023|1.786811|1.721928|1.860764|2.874323|2.163902|3.447935|2.421632|2.447428|2.747718|4.809355|4.050320|3.332282|4.523171|5.111889|7.871838|6.858619|7.901266|13.843073|36.858105| |1.588013|1.672825|1.552490|1.580554|1.750951|1.933552|1.883099|2.074554|3.247344|2.491973|3.938051|2.715255|2.896198|3.382021|5.873753|5.135121|4.406731|6.761889|7.818178|13.660792|7.918319|6.856227|7.961354|13.661581|36.858105| |1.616318|1.696335|1.562618|1.583659|1.756820|1.957820|1.918935|2.144942|3.400489|2.660462|4.170609|2.823489|3.215633|3.729291|6.138543|6.007856|5.073774|7.931796|6.975829|7.989362|5.206117|4.580056|5.198815|7.878572|13.793169|53.358707| |1.534868|1.612951|1.493963|1.519565|1.684664|1.865058|1.818716|2.017343|3.185928|2.473760|3.888148|2.649589|2.969697|3.299880|5.371505|5.253700|4.212897|5.785232|5.110398|5.793207|4.269459|4.017832|4.788883|7.291592|9.236419|25.994122|0.500000| |1.744714|1.815504|1.648993|1.652779|1.830477|2.070835|2.064183|2.363594|3.787024|3.068502|4.793120|3.155022|3.896050|4.752498|7.449629|8.505079|7.544100|12.950015|7.835592|6.696293|4.490685|3.761532|3.938930|5.145332|7.794122|18.995035|0.264464|36.858105| |1.731622|1.793153|1.624153|1.622220|1.792374|2.031419|2.036141|2.346379|3.763219|3.094513|4.848136|3.156183|4.037562|4.657842|6.925606|8.734060|6.767840|8.067444|5.378574|4.700960|3.496038|3.056898|3.234071|4.089992|5.396865|11.568711|0.219504|15.764347|73.516695| |17.582728|8.910000|7.465332|4.840455|3.998099|4.178940|5.532829|4.624134|4.720076|3.186766|6.427978|6.608400|2.556840|2.350267|4.405753|2.762884|1.838449|1.710212|1.687495|1.553044|1.504116|1.387905|1.324198|1.354886|1.464213|2.020018|0.039281|1.590044|2.803775|0.500000| |17.589733|8.823127|5.916066|4.293180|3.935603|4.524573|6.561946|6.231445|5.921232|4.079589|8.745214|9.920359|3.128163|2.760238|5.063887|3.195798|2.068321|1.889696|1.829867|1.662416|1.583301|1.450462|1.392148|1.442164|1.574733|2.203934|0.042861|1.760097|3.139092|0.301016|0.500000| |17.591859|8.825011|5.913630|4.292993|3.937138|4.528246|6.568725|6.239835|5.923268|4.084515|8.752985|9.937707|3.127803|2.907276|5.599520|3.313105|2.184825|1.998807|1.970645|1.779640|1.712771|1.556026|1.472248|1.511034|1.655820|2.285493|0.043983|1.822207|3.194759|0.300965|0.304452|0.500000| |7.167735|8.953055|17.715899|8.956353|5.663837|4.985074|5.656902|4.087328|4.431039|2.832348|5.274670|5.115925|2.323476|2.130376|3.975818|2.524417|1.691519|1.616214|1.611930|1.513963|1.480780|1.384231|1.325461|1.347183|1.437232|1.966087|0.038431|1.521403|2.667235|0.234812|0.154967|0.154832|0.500000| |4.116184|5.614707|8.930572|17.710787|8.908992|5.662554|4.941574|3.573167|4.243400|2.622859|4.580143|4.174558|2.216481|2.028924|3.754720|2.425208|1.632249|1.599915|1.608443|1.541865|1.518357|1.438738|1.386481|1.402729|1.477507|2.007020|0.039453|1.527124|2.663274|0.115649|0.099809|0.099792|0.216634|0.500000| |3.531502|4.904380|5.647282|8.897267|17.722340|8.929599|5.621552|4.161981|5.400981|3.138342|5.114937|4.490667|2.662989|2.390229|4.378177|2.825434|1.876719|1.871926|1.880512|1.816417|1.774616|1.682228|1.632385|1.662809|1.753394|2.383833|0.046881|1.803076|3.130983|0.090974|0.089727|0.089764|0.124315|0.213769|0.500000| |4.057043|5.627158|4.989247|5.672113|8.941801|17.768436|8.952589|7.329896|10.763965|5.176437|7.666209|6.677717|4.054031|3.424010|6.211565|3.836544|2.441304|2.398498|2.363735|2.218088|2.104775|1.942601|1.882140|1.958222|2.127476|2.943389|0.057203|2.284621|3.976729|0.095990|0.106643|0.106753|0.108137|0.124364|0.215483|0.500000| |2.838404|2.895078|2.430807|2.327892|2.588481|3.179853|3.461584|4.654732|8.071881|9.008945|12.880876|6.655724|17.571763|8.840983|10.733700|9.962457|4.715909|3.855167|3.240892|2.731012|2.355380|2.073990|2.045114|2.268588|2.659297|4.084524|0.078334|3.658732|7.057261|0.068025|0.084423|0.081681|0.060851|0.057276|0.066994|0.096771|0.500000| |2.760858|2.979390|2.544602|2.523464|2.925524|3.666545|3.733607|4.880190|9.899666|9.081572|10.362244|6.116418|17.585099|8.911555|11.303319|9.322968|4.654874|4.261600|3.653590|3.146230|2.685680|2.364383|2.344996|2.623385|3.092703|4.732768|0.090231|4.137854|7.661861|0.066327|0.079425|0.078651|0.062537|0.061848|0.077142|0.119328|0.301316|0.500000| |2.171987|2.223748|1.947997|1.906139|2.109922|2.478747|2.574733|3.157694|5.235872|4.785513|7.315862|4.371851|7.536913|9.367603|10.861011|26.035394|9.126580|6.696351|4.707248|3.720859|2.976590|2.549385|2.543681|2.948421|3.687647|6.160197|0.113881|6.500878|13.663211|0.053749|0.062443|0.063220|0.049523|0.047990|0.056198|0.075793|0.215690|0.198756|0.500000| |2.125805|2.133798|1.880156|1.820133|1.973311|2.275437|2.397656|2.861297|4.408608|3.835931|6.438333|4.058887|4.684382|7.404979|13.698535|12.602238|17.664486|8.920612|7.234131|4.669302|3.791247|3.001602|2.781391|3.062396|3.933427|5.721651|0.098219|5.542471|8.744456|0.053159|0.059369|0.064105|0.048378|0.046108|0.052295|0.067584|0.119991|0.116262|0.180899|0.500000| |1.889501|1.896902|1.688372|1.644042|1.780747|2.032795|2.119868|2.500831|3.869675|3.351128|5.592542|3.533775|4.279332|5.845919|9.069857|12.624016|17.603291|8.939375|5.912783|4.271512|3.363842|2.786645|2.711467|3.107768|3.996011|6.420902|0.112929|6.893024|12.260852|0.047622|0.053540|0.055873|0.043643|0.041939|0.047588|0.060571|0.118430|0.110486|0.224925|0.301918|0.500000| |1.932043|1.993173|1.803542|1.787354|1.954589|2.206700|2.238050|2.542974|3.909788|3.118573|5.075213|3.432300|3.547153|4.812732|9.686192|6.922643|6.966641|9.113977|17.702926|8.765539|6.985728|4.651979|3.928495|4.153747|5.602833|6.811411|0.110159|5.578872|7.628015|0.048936|0.052708|0.057821|0.046363|0.045751|0.052808|0.066133|0.087512|0.096194|0.118022|0.219917|0.150835|0.500000| |1.676733|1.754896|1.636431|1.654206|1.804282|1.970603|1.940816|2.100558|3.157459|2.383112|3.898015|2.768884|2.573836|3.093019|6.037596|4.274940|3.712666|4.699564|6.994740|8.915962|17.710177|8.944114|5.649582|4.944005|5.642279|5.739148|0.098135|3.910184|5.578952|0.043215|0.045174|0.049551|0.042347|0.043068|0.049765|0.058789|0.064438|0.072414|0.079162|0.107797|0.090766|0.211318|0.500000| |1.435082|1.514511|1.442030|1.480554|1.612888|1.719626|1.659919|1.750808|2.612177|1.928854|3.155060|2.282335|2.061895|2.331305|4.361495|3.237799|2.666695|3.279796|4.113950|5.626307|8.942258|17.734994|8.875215|5.634914|4.944680|4.954478|0.091218|3.114623|4.643814|0.037414|0.038712|0.041716|0.037518|0.039114|0.045317|0.051271|0.052566|0.059341|0.062674|0.074107|0.068197|0.110411|0.215096|0.500000| |1.329911|1.408765|1.344566|1.389139|1.522531|1.621043|1.551308|1.638179|2.473817|1.827727|2.958714|2.126417|1.991954|2.189990|3.928223|3.116588|2.511680|3.130145|3.594287|4.945914|5.661335|8.889436|17.720730|8.981679|5.659930|5.718180|0.113074|3.293802|4.998350|0.034669|0.036254|0.038186|0.034939|0.036787|0.043138|0.048778|0.051480|0.058620|0.062454|0.066792|0.065681|0.089533|0.124217|0.214328|0.500000| 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