Version2.1 2020-08-16T09:17:31Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 07-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1c(cc(cc1F)NC(=O)N2CCC(=CC2)c3c[nH]c4c3cccn4)F C56717694 RHF 6-31G(d) (6D,7F) COc1c(cc(cc1F)NC(=O)N2CCC(=CC2)c3c[nH]c4c3cccn4)F C01[X(C20H18F2N4O2)] 132 C1 456 COc1c(F)cc(cc1F)NC(=O)N1CCC(=CC1)c1c[nH]c2c1cccn2 COc1c(F)cc(cc1F)NC(=O)N1CCC(=CC1)c1c[nH]c2c1cccn2 COc1c(F)cc(NC(=O)N2CCC(=CC2)c3c[nH]c4ncccc34)cc1F InChIKey=APPBZNKIDGTPHW-UHFFFAOYSA-N InChI=1S/C20H18F2N4O2/c1-28-18-16(21)9-13(10-17(18)22)25-20(27)26-7-4-12(5-8-26)15-11-24-19-14(15)3-2-6-23-19/h2-4,6,9-11H,5,7-8H2,1H3,(H,23,24)(H,25,27) InChI=1/C20H18F2N4O2/c1-28-18-16(21)9-13(10-17(18)22)25-20(27)26-7-4-12(5-8-26)15-11-24-19-14(15)3-2-6-23-19/h2-4,6,9-11H,5,7-8H2,1H3,(H,23,24)(H,25,27)/f/h24-25H COc1c(cc(cc1F)NC(=O)N2CCC(=CC2)c3c[nH]c4c3cccn4)F C01[X(C20H18F2N4O2)] 132 C01 456 COc1c(F)cc(cc1F)NC(=O)N1CCC(=CC1)c1c[nH]c2c1cccn2 CO[C]1[C]([CH][C]([CH][C]1F)NC(=O)N1CCC(=CC1)[C]1=CN[C]2[C]1[CH][CH][CH][N]2)F CO[C]1[C](F)[CH][C]([CH][C]1F)NC(=O)N2CCC(=CC2)C3=CN[C]4[N][CH][CH][CH][C]34 InChIKey=APPBZNKIDGTPHW-UHFFFAOYSA-N InChI=1S/C20H18F2N4O2/c1-28-18-16(21)9-13(10-17(18)22)25-20(27)26-7-4-12(5-8-26)15-11-24-19-14(15)3-2-6-23-19/h2-4,6,9-11H,5,7-8H2,1H3,(H,23,24)(H,25,27) InChI=1/C20H18F2N4O2/c1-28-18-16(21)9-13(10-17(18)22)25-20(27)26-7-4-12(5-8-26)15-11-24-19-14(15)3-2-6-23-19/h2-4,6,9-11H,5,7-8H2,1H3,(H,23,24)(H,25,27)/f/h24-25H 2393.8686442257 -1334.229439 1-A 20125.8786 100 356 456 |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|A|A| -26.31904 -26.31308 -20.58100 -20.52251 -15.61521 -15.61212 -15.59388 -15.56500 -11.38823 -11.33572 -11.33159 -11.30773 -11.30239 -11.28987 -11.28966 -11.28350 -11.27491 -11.27265 -11.26259 -11.25799 -11.25628 -11.24165 -11.23991 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1772.80 1855.98 1873.66 1907.86 1918.27 1923.03 1946.99 1963.57 1973.51 1997.66 2006.49 2021.02 2052.51 2091.43 2097.59 2135.51 2171.53 2183.25 2217.62 2223.96 2273.14 2275.73 2286.84 2302.93 2331.85 2338.23 2368.58 2378.30 2381.38 2394.30 2402.11 2459.56 2486.19 2505.48 2570.59 2604.42 2613.41 2650.03 2728.52 2774.29 4523.39 4583.32 4623.11 4626.82 4628.89 4675.82 4724.10 4789.37 4841.99 4844.12 4847.33 4864.56 4869.59 4892.61 4965.82 5010.30 5635.45 5661.33 0.385969 0.408719 0.409663 0.329217 -1333.843470 -1333.820720 -1333.819776 -1333.900222 2.698172D-04 MUNgauss RevisionA2.0 retrievium 16-Aug-2020 DUDE COc1c(cc(cc1F)NC(=O)N2CCC(=CC2)c3c[nH]c4c3cccn4)F C56717694 RHF 6-31G(d) (6D,10F) C1 384.139782 |X|Y|Z| 133.810751 42.284903 20.797464 49.003704 23 6 7 19 4 |36.858105| |13.514018|73.516695| |8.154648|25.053258|36.858105| |5.881527|14.175618|13.783351|36.858105| |4.264175|9.263600|7.873151|13.856982|36.858105| |3.836693|8.132813|6.771998|7.956984|13.667407|36.858105| 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|1.492552|2.743816|1.724005|1.874332|2.149686|2.253678|2.012595|1.783583|3.666927|3.608681|2.778010|4.369946|4.579958|3.280117|4.020094|5.628065|5.557280|4.020326|7.205339|5.263453|7.363244|0.119920|8.026580|13.694192|36.858105| |1.374767|2.509369|1.557765|1.685805|1.899409|1.962928|1.773643|1.598087|3.311541|3.059230|2.320914|3.719218|3.686612|2.654380|3.145738|4.027588|3.979768|3.135722|5.005493|4.220949|6.469372|0.112217|7.165855|8.024433|13.801266|36.858105| |1.261093|2.299860|1.417621|1.517797|1.692302|1.756706|1.610842|1.459558|3.055296|2.710194|2.079690|3.393775|3.274624|2.431198|2.896370|3.565618|3.368216|2.697874|4.620515|4.315677|7.368867|0.133015|8.575847|7.003343|7.937564|13.636630|36.858105| |1.237292|2.264461|1.396877|1.485019|1.656378|1.739834|1.607532|1.450318|3.051079|2.695825|2.107795|3.471090|3.349335|2.567342|3.134963|3.823712|3.428298|2.706892|5.320149|5.451946|10.901202|0.196304|14.454983|7.821563|6.755745|7.945442|14.479063|53.358707| |5.604834|12.412984|8.187896|14.386073|8.202921|5.298632|4.668188|5.357113|9.235312|5.521279|3.170575|5.239739|3.715554|2.287289|2.033327|2.031314|2.277805|2.735495|1.778771|1.600132|2.002843|0.038047|1.517159|1.707368|1.776573|1.617704|1.456615|1.926322|97.533100| |17.640740|16.890094|5.914429|4.631245|3.519430|3.195842|3.530966|4.670483|10.763569|3.530939|2.293035|4.126534|2.710071|1.779240|1.616997|1.563284|1.665239|1.899075|1.405123|1.301177|1.645222|0.031731|1.228753|1.346862|1.378386|1.277995|1.178517|1.574791|10.531600|0.500000| |17.567109|16.426959|7.218204|6.135883|4.444722|3.830868|4.050069|5.240507|10.694718|4.138455|2.599091|4.566183|3.055481|1.958108|1.784195|1.740745|1.876299|2.162968|1.554075|1.421240|1.793982|0.034380|1.351221|1.496564|1.547637|1.428231|1.302746|1.728948|14.223190|0.299489|0.500000| |17.578299|16.425622|7.211015|5.127313|4.006316|3.830900|4.506259|6.314719|15.255084|4.118864|2.681106|4.905198|3.095391|2.016265|1.823947|1.739677|1.844043|2.121612|1.548861|1.428462|1.793510|0.034473|1.336964|1.473989|1.503538|1.382525|1.271017|1.702631|10.299950|0.299557|0.298691|0.500000| |3.622749|7.528331|5.646890|9.026407|17.728910|8.809944|5.619344|5.009157|8.359531|9.959270|4.792738|7.109438|5.538376|3.128574|2.704187|2.754169|3.255003|4.260332|2.314060|2.018547|2.477848|0.046307|1.888864|2.191787|2.289633|2.019660|1.781239|2.353760|16.920727|0.085821|0.107566|0.093828|0.500000| |3.662050|7.502098|5.623086|4.982685|5.628744|8.843929|17.851640|8.984231|16.836267|9.405575|6.799509|15.391800|6.241788|3.888757|3.129371|2.765324|2.919956|3.652780|2.291175|2.082693|2.490865|0.047133|1.814115|2.053429|2.017790|1.772347|1.621386|2.222476|8.326981|0.086309|0.095260|0.109686|0.123142|0.500000| |2.821383|5.658359|4.087692|4.989773|7.788252|9.437745|5.766291|4.333234|7.678022|26.178135|9.350448|10.858629|10.545510|4.907741|3.952996|3.997848|5.005088|8.123362|3.098765|2.613108|3.090802|0.056720|2.337129|2.806117|2.860758|2.408502|2.104075|2.820743|9.212780|0.068255|0.080671|0.077437|0.236291|0.142239|0.500000| |1.864260|3.621948|2.369843|2.497306|2.986400|3.566159|3.251392|2.643121|5.409689|6.324880|6.347081|10.205983|12.416319|17.499514|8.883401|6.739624|6.373890|6.941837|4.689417|4.209287|4.418691|0.080465|3.018090|3.540150|3.102584|2.542879|2.356024|3.408756|4.951366|0.047258|0.051442|0.052679|0.082738|0.097325|0.124844|0.500000| |2.015900|3.882148|2.560012|2.619521|3.103952|3.902069|3.760982|2.970103|6.175271|6.786648|7.756222|15.109355|12.578392|17.714139|8.840472|5.543919|5.013549|5.670559|4.064370|3.711717|4.000419|0.073798|2.745847|3.176333|2.838556|2.361275|2.191537|3.151051|5.077088|0.050684|0.055223|0.058085|0.082710|0.119860|0.122977|0.301984|0.500000| |1.636156|3.084145|1.972712|2.050977|2.374153|2.746789|2.585916|2.179579|4.580679|4.583662|4.272495|7.302204|7.699070|8.947378|17.550543|8.874633|5.835518|4.907421|7.013388|6.982328|6.365726|0.113035|4.002203|4.595986|3.649200|2.950149|2.815590|4.273971|4.146118|0.041752|0.045473|0.046739|0.065910|0.077639|0.091354|0.220838|0.209708|0.500000| |1.813008|3.384035|2.190654|2.281834|2.673126|3.150241|2.948452|2.441858|5.084218|5.356803|5.102873|8.553993|9.257934|8.840287|17.529258|8.914221|6.266020|5.549625|6.418750|5.452131|5.543933|0.097601|3.820468|4.638695|3.932027|3.118390|2.864567|4.178205|4.559933|0.045760|0.050744|0.052237|0.073717|0.088888|0.105151|0.174008|0.217733|0.303783|0.500000| |1.749716|3.310237|2.138111|2.382117|2.871808|3.066890|2.604819|2.227052|4.452644|5.318821|4.118860|5.987177|7.596795|4.987135|5.530540|9.123576|17.710928|8.737046|7.107973|4.847669|5.552037|0.093935|4.526156|6.553910|6.591705|4.588060|3.733305|5.014957|4.977046|0.044408|0.050116|0.048563|0.086892|0.071933|0.123904|0.135035|0.108775|0.127254|0.132349|0.500000| |2.260315|4.339154|2.938110|3.394006|4.474640|4.981009|3.828907|3.093379|5.894400|10.101714|7.002131|8.709884|12.458389|5.718524|5.165693|6.004176|9.094944|17.548047|4.322094|3.368487|3.909331|0.069606|3.037361|3.896304|4.041190|3.187302|2.680080|3.566932|6.777514|0.055919|0.065156|0.062751|0.137850|0.102541|0.271935|0.140294|0.129006|0.112249|0.134614|0.214600|0.500000| |2.090263|4.102841|2.744940|3.128753|4.025054|4.475583|3.550245|2.896488|5.592236|8.736052|6.560803|8.478318|12.286402|6.367375|5.157727|5.908787|8.931298|17.444482|4.233286|3.426831|3.908108|0.070169|2.935916|3.646659|3.569857|2.875998|2.508013|3.423144|6.298060|0.052429|0.059178|0.057559|0.122582|0.096465|0.220648|0.182988|0.136517|0.117825|0.121467|0.211388|0.301984|0.500000| |1.386810|2.587417|1.621703|1.694418|1.920393|2.124693|1.996408|1.744645|3.693631|3.405402|2.905128|4.915595|4.885654|4.469490|6.319244|6.495869|4.597119|3.580635|8.674514|17.807524|12.259231|0.212091|5.906864|5.789513|4.086308|3.412190|3.501435|5.842439|3.516834|0.035796|0.038789|0.039331|0.054246|0.058392|0.070114|0.124514|0.109971|0.229762|0.151390|0.115351|0.086850|0.090905|0.500000| |1.616070|2.975453|1.884967|2.074571|2.411214|2.514897|2.205276|1.942225|3.947400|4.077728|3.081327|4.737610|5.102431|3.475963|4.126230|5.821635|6.418309|4.688415|6.322814|4.518364|5.907849|0.099256|5.654224|8.830822|17.734888|8.914703|5.636830|6.659382|4.418554|0.041220|0.046809|0.045109|0.072201|0.060842|0.091542|0.090075|0.082797|0.099970|0.112665|0.222102|0.137211|0.113097|0.102034|0.500000| |1.377232|2.502635|1.547766|1.682672|1.885672|1.922025|1.732239|1.573465|3.254374|2.959783|2.202965|3.527543|3.431256|2.420193|2.783078|3.460617|3.547237|2.923542|4.013665|3.431775|5.102382|0.091609|5.106314|5.668078|8.900156|17.737781|8.897814|7.748814|3.666209|0.035603|0.039967|0.038349|0.056033|0.047694|0.065069|0.064376|0.060360|0.072040|0.077222|0.113820|0.084598|0.075203|0.079939|0.213552|0.500000| |1.192776|2.166971|1.326780|1.417075|1.565500|1.613038|1.487077|1.359449|2.857042|2.456250|1.868810|3.071906|2.891553|2.138119|2.491317|2.968644|2.845551|2.358110|3.668766|3.521471|5.894809|0.112597|5.973419|5.018577|5.647487|8.881999|17.707603|12.755717|3.079839|0.031084|0.034257|0.033354|0.045725|0.041476|0.052832|0.057786|0.054201|0.067666|0.068801|0.086884|0.065538|0.061587|0.082578|0.123968|0.215108|0.500000| 1332.495697 -7916.696334 3029.887328 -173.784985 -3728.098295 2393.868816 -1334.229478 2.001301 408B000000000004 443A026F7BA96450 43C0A56611B4173D 41E9EE8D61FFFFFB B80A22391F5F0C00 43A3B5FA53A852CD