Version2.4 2021-04-30T13:21:58Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 26-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cn1c(c(cn1)[C@H]2CC(=O)NC3=NN=C[C@H]23)C4CC4 C65418258 RHF 6-31G(d) (6D,7F) Cn1c(c(cn1)[C@H]2CC(=O)NC3=NN=C[C@H]23)C4CC4 C01[X(C13H15N5O1)] 96 C1 315 O=C1NC2=NN=C[C@@H]2[C@H](C1)c1cnn(c1C1CC1)C O=C1NC2=NN=C[C@@H]2[C@H](C1)c1cnn(c1C1CC1)C Cn1ncc([C@H]2CC(=O)NC3=NN=C[C@H]23)c1C4CC4 InChIKey=DXPVTXINSXGPAJ-PSASIEDQSA-N InChI=1S/C13H15N5O/c1-18-12(7-2-3-7)9(6-15-18)8-4-11(19)16-13-10(8)5-14-17-13/h5-8,10H,2-4H2,1H3,(H,16,17,19)/t8-,10-/m1/s1 InChI=1/C13H15N5O/c1-18-12(7-2-3-7)9(6-15-18)8-4-11(19)16-13-10(8)5-14-17-13/h5-8,10H,2-4H2,1H3,(H,16,17,19)/t8-,10-/m1/s1/f/h16H Cn1c(c(cn1)[C@H]2CC(=O)NC3=NN=C[C@H]23)C4CC4 C01[X(C13H15N5O1)] 96 C01 315 O=C1NC2=NN=C[C@@H]2[C@H](C1)c1cnn(c1C1CC1)C O=C1NC2=NN=C[C@@H]2[C@H](C1)[C]1[CH][N][N]([C]1C1CC1)C CN1[N][CH][C]([C]1C2CC2)[C@H]3CC(=O)NC4=NN=C[C@H]34 InChIKey=DXPVTXINSXGPAJ-PSASIEDQSA-N 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MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE Cn1c(c(cn1)[C@H]2CC(=O)NC3=NN=C[C@H]23)C4CC4 C65418258 RHF 6-31G(d) (6D,10F) C1 257.127660 |X|Y|Z| 32.892272 26.230667 57.472136 36.738395 17 6 7 12 5 |36.858105| |13.169246|53.358707| |7.555832|19.227055|36.858105| |5.287940|11.883418|13.852196|36.858105| |5.499477|12.373154|8.682465|13.481534|36.858105| |7.970766|19.507794|8.563125|8.482654|14.656018|53.358707| |3.783138|7.097858|7.350128|12.673257|7.273063|7.015875|36.858105| |3.650798|6.521791|7.057319|9.020468|5.511088|5.970739|17.572035|0.500000| |3.226125|5.723376|5.244335|7.523614|5.865843|5.921691|12.344462|0.246856|36.858105| |2.585065|4.324348|3.813036|4.868383|4.080880|4.427666|7.349069|0.185218|12.506361|36.858105| |2.327511|3.779719|3.235584|3.895562|3.403717|3.851631|5.192198|0.138159|7.990652|15.983436|73.516695| |2.408530|3.981510|3.490633|4.393667|3.718192|4.073661|6.619812|0.173090|7.696792|13.805682|15.136401|53.358707| |2.595276|4.347799|3.869808|4.968760|4.106826|4.437675|7.706584|0.198525|6.734958|7.884441|9.703115|18.934236|36.858105| |2.374963|3.861260|3.370730|4.045190|3.434486|3.883192|5.510650|0.154369|4.702570|5.337207|7.453178|11.061155|15.085382|53.358707| |2.582434|4.203742|3.654399|4.303211|3.672309|4.202559|5.391198|0.149903|4.172166|4.214943|6.028623|7.410290|8.810610|18.281461|53.358707| |3.072150|5.219795|4.640395|5.792014|4.801038|5.272085|7.158428|0.184130|4.894883|4.482925|6.239672|7.304025|8.554644|11.804141|20.565140|36.858105| |3.178541|5.629164|5.148424|7.482382|5.876037|5.871738|12.396468|0.247728|7.740193|6.578745|8.286336|10.466141|12.775199|11.207071|11.304314|12.708284|36.858105| |3.091655|5.461092|4.644429|6.789475|6.334125|6.104723|8.832707|0.174343|7.082462|5.964399|7.831622|9.012542|8.984305|8.746609|8.832971|8.992662|17.489893|0.500000| |6.243050|10.436351|12.795370|7.298873|5.191719|7.136147|5.786537|0.184595|4.393449|3.470531|5.383802|4.386702|3.522818|4.339481|4.663184|4.088702|4.283286|0.103513|36.858105| |4.425830|6.961140|7.299148|5.706939|4.165492|5.451514|5.425024|0.191403|4.016622|3.411924|5.258041|4.547743|3.776355|4.872870|5.363834|4.543987|4.395897|0.101564|12.675845|36.858105| |5.724598|8.008863|7.304116|5.056451|4.059411|5.813020|4.283175|0.134229|3.353180|2.825088|4.453373|3.724571|3.043723|3.944071|4.387340|3.731573|3.587906|0.087900|12.659013|12.779767|36.858105| |17.584704|12.357683|6.331964|4.651998|4.771782|8.762344|3.473744|0.094326|2.909822|2.393249|3.822854|3.107526|2.500248|3.180023|3.531333|3.072413|3.046875|0.081994|5.643976|4.384839|5.977436|0.500000| |17.666513|12.668080|5.742375|4.558218|5.145586|10.558999|3.364660|0.088391|2.993172|2.419636|3.919364|3.053816|2.386279|2.967050|3.191551|2.758805|2.887892|0.080062|4.721652|3.564325|4.325198|0.300312|0.500000| |17.636561|12.444976|6.920574|4.762117|4.605521|8.068326|3.590857|0.099645|3.126148|2.533775|4.108720|3.183785|2.482699|3.099942|3.320351|2.844273|2.960375|0.078625|6.795383|4.623321|6.207010|0.300198|0.300133|0.500000| |4.325293|8.331509|5.869805|8.485025|17.766608|12.626522|6.296682|0.131417|5.684939|4.113283|6.122448|5.145832|4.122059|4.653554|4.887894|4.599308|5.772532|0.194602|4.051901|3.454146|3.326173|0.107853|0.118061|0.103136|0.500000| |3.318549|5.778031|5.278221|6.752208|5.319987|5.757662|8.728849|0.214182|17.617607|9.055057|13.406307|7.876297|5.045495|5.239048|4.750743|3.997063|5.564080|0.142374|4.607880|4.033186|3.411873|0.081439|0.085636|0.091853|0.137460|0.500000| |3.181694|5.644856|4.794048|6.942091|6.447525|6.274949|8.787453|0.173893|17.524707|9.030383|12.000788|8.690748|5.757306|5.689924|5.181144|4.498022|6.891049|0.208050|3.845579|3.447825|3.023553|0.079396|0.084242|0.083879|0.192959|0.304160|0.500000| |2.149133|3.465931|2.982274|3.586738|3.111456|3.521752|4.970120|0.136686|5.650272|9.378278|13.875062|25.951862|9.313568|9.997021|6.572946|4.470622|5.636227|0.140181|2.830463|2.976412|2.462975|0.056974|0.055899|0.058407|0.087928|0.130078|0.136533|0.500000| |3.347286|5.650229|4.860940|5.716959|4.965389|5.679594|5.988145|0.155118|4.176485|3.696869|5.340546|5.664493|5.801550|8.048623|12.710361|17.751582|8.280328|0.196188|4.217336|4.649635|4.023552|0.095568|0.082758|0.084288|0.129046|0.098760|0.109793|0.099388|0.500000| |5.623567|8.657834|8.809270|5.958648|4.518168|6.263200|5.049033|0.160711|4.238144|3.390100|5.421023|4.158805|3.202187|3.922108|4.068204|3.449241|3.724352|0.091696|17.667337|8.692030|8.686320|0.135286|0.124127|0.186412|0.101259|0.131180|0.102713|0.075481|0.096293|0.500000| |3.688879|5.588213|5.472170|4.611435|3.497058|4.556794|4.713355|0.170438|3.749816|3.329724|5.252665|4.428415|3.560602|4.653218|4.918729|3.944739|3.883840|0.090212|8.595868|17.717431|8.595057|0.100544|0.085418|0.109909|0.083156|0.107012|0.088404|0.082258|0.108177|0.214984|0.500000| |4.040872|6.578849|6.781378|5.996115|4.335594|5.449121|6.045308|0.213786|4.186121|3.606059|5.412409|5.016981|4.411053|5.825252|6.779083|5.895903|5.264587|0.116825|8.566133|17.726560|8.645617|0.113627|0.092476|0.111251|0.101297|0.110821|0.099897|0.090284|0.169203|0.171592|0.293109|0.500000| |6.095423|8.269956|6.806376|4.899390|4.149718|6.106698|4.035419|0.120629|3.134881|2.650816|4.159348|3.554128|2.958618|3.882493|4.456324|3.845821|3.555185|0.088697|8.574559|8.645297|17.715429|0.198096|0.126792|0.167337|0.094780|0.086421|0.080474|0.065283|0.120999|0.171690|0.171455|0.213206|0.500000| |5.080688|6.525235|5.474856|4.040272|3.391611|4.920871|3.540683|0.110313|2.926633|2.524706|4.069845|3.311992|2.645540|3.456511|3.768341|3.103547|3.012713|0.074988|8.581138|8.587018|17.715159|0.147072|0.110655|0.164123|0.079299|0.084233|0.073844|0.061806|0.091496|0.214603|0.209744|0.171477|0.292820|0.500000| 847.072218 -4845.081893 1831.980954 -114.375360 -2280.404082 1432.360583 -848.043499 2.001147 40B1B7FFFFFFFFFB 42C25F19DF9DCB7D 42514A72B458470C 4166FDED40000003 403C000000000000 42B37A7B3C971401