Version2.4 2021-05-08T17:04:01Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 08-Sep-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc2nc(c(c(=O)n2c1)NC(=O)c3ccc(c(c3)C)C)C C12180727 RHF 6-31G(d) (6D,7F) Cc1ccc2nc(c(c(=O)n2c1)NC(=O)c3ccc(c(c3)C)C)C C01[X(C19H19N3O2)] 123 C1 398 Cc1ccc2n(c1)c(=O)c(c(n2)C)NC(=O)c1ccc(c(c1)C)C Cc1ccc2n(c1)c(=O)c(c(n2)C)NC(=O)c1ccc(c(c1)C)C CC1=CN2C(=O)C(=C(C)N=C2C=C1)NC(=O)c3ccc(C)c(C)c3 InChIKey=UBVUIPKYFMNEHW-UHFFFAOYSA-N InChI=1S/C19H19N3O2/c1-11-5-8-16-20-14(4)17(19(24)22(16)10-11)21-18(23)15-7-6-12(2)13(3)9-15/h5-10H,1-4H3,(H,21,23) InChI=1/C19H19N3O2/c1-11-5-8-16-20-14(4)17(19(24)22(16)10-11)21-18(23)15-7-6-12(2)13(3)9-15/h5-10H,1-4H3,(H,21,23)/f/h21H Cc1ccc2nc(c(c(=O)n2c1)NC(=O)c3ccc(c(c3)C)C)C C01[X(C19H19N3O2)] 123 C01 398 Cc1ccc2n(c1)c(=O)c(c(n2)C)NC(=O)c1ccc(c(c1)C)C C[C]1[CH]=[CH][C]2[N][C]([C]([C](=O)N2C=1)NC(=O)[C]1[CH][CH][C]([C]([CH]1)C)C)C C[C]1[CH][CH][C]([CH][C]1C)C(=O)N[C]2[C](C)[N][C]3C=CC(=CN3C2=O)C InChIKey=UBVUIPKYFMNEHW-UHFFFAOYSA-N InChI=1S/C19H19N3O2/c1-11-5-8-16-20-14(4)17(19(24)22(16)10-11)21-18(23)15-7-6-12(2)13(3)9-15/h5-10H,1-4H3,(H,21,23) InChI=1/C19H19N3O2/c1-11-5-8-16-20-14(4)17(19(24)22(16)10-11)21-18(23)15-7-6-12(2)13(3)9-15/h5-10H,1-4H3,(H,21,23)/f/h21H 1921.5287503303 -1043.689076 1-A 11713.9629 85 313 398 |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| -20.53161 -20.52180 -15.65740 -15.58352 -15.55101 -11.36166 -11.34569 -11.34550 -11.29336 -11.29268 -11.27268 -11.26192 -11.25791 -11.25501 -11.24374 -11.24223 -11.23780 -11.23699 -11.23553 -11.22927 -11.22840 -11.22460 -11.22062 -11.20997 -1.41448 -1.38939 -1.33780 -1.25122 -1.22673 -1.16441 -1.14263 -1.08614 -1.06433 -1.03865 -1.03438 -0.99701 -0.95956 -0.95037 -0.93123 -0.90467 -0.86764 -0.84279 -0.83421 -0.81571 -0.78162 -0.76383 -0.72470 -0.71584 -0.71306 -0.66849 -0.65691 -0.65457 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Cc1ccc2nc(c(c(=O)n2c1)NC(=O)c3ccc(c(c3)C)C)C C12180727 RHF 6-31G(d) (6D,10F) C1 321.147727 |X|Y|Z| 99.415131 35.471798 23.923622 43.858544 18 6 7 15 3 |36.858105| |12.645731|36.858105| |7.446701|13.199739|36.858105| |5.027136|7.865612|14.231554|36.858105| |4.400166|6.748060|7.875870|13.222383|36.858105| |3.388463|4.628529|5.315673|8.044520|14.734291|53.358707| |2.973776|3.865584|4.053402|5.274989|8.351585|19.139921|36.858105| |3.104550|3.991432|3.848701|4.598153|7.048545|10.915940|13.999362|36.858105| |3.903233|5.233118|4.585541|5.137191|7.875815|9.232569|7.856304|13.307459|36.858105| |3.837340|4.760400|3.929842|4.084957|5.427243|6.462515|5.365760|8.114696|15.800210|73.516695| |5.038598|7.985239|6.943898|7.964515|13.901965|11.053924|7.043861|7.979046|13.491598|14.908280|53.358707| |7.652368|14.263534|8.015564|6.925831|7.895714|7.180448|4.651999|5.200832|7.954405|12.702086|18.645838|36.858105| |2.616097|3.169807|3.014091|3.429939|4.630258|7.026440|7.773672|13.491149|7.931702|12.306205|7.081801|3.972754|53.358707| |2.325416|2.749194|2.647945|2.984927|3.828726|5.852905|5.998838|7.829550|5.555964|9.130419|5.609421|3.317354|18.909076|36.858105| |2.299443|2.729062|2.688465|3.072757|3.897714|6.107772|6.073771|6.854742|5.003164|7.890867|5.450942|3.220257|11.489367|15.887618|73.516695| |2.040865|2.333714|2.225788|2.438468|2.980232|4.405600|4.143806|5.072484|4.153914|7.439181|4.394316|2.757905|10.670511|12.708194|14.344702|36.858105| |1.939411|2.191376|2.080119|2.255999|2.719470|3.976198|3.660233|4.425802|3.759901|6.921373|4.026231|2.574648|8.960180|7.498411|9.427507|13.754506|36.858105| |1.729899|1.914500|1.816991|1.942225|2.275530|3.280137|2.892281|3.356811|2.996611|5.598300|3.345165|2.205731|6.078227|5.015823|7.148968|7.948893|13.749767|36.858105| |1.626577|1.784438|1.697932|1.805296|2.086797|2.993874|2.590015|2.947403|2.671964|4.977669|3.046968|2.033135|5.105395|4.435848|6.776580|6.810540|7.878254|13.742057|36.858105| |1.684711|1.858553|1.774418|1.894987|2.198086|3.165624|2.746255|3.117150|2.802313|5.157527|3.197155|2.119380|5.368558|5.056229|8.082151|7.857579|6.827238|7.927334|13.582369|36.858105| |1.876382|2.108998|2.017454|2.183940|2.592163|3.781584|3.383592|3.924847|3.400413|6.143051|3.778393|2.441040|7.088427|7.702971|12.026197|13.693024|7.967086|6.937787|7.935271|13.769810|36.858105| |1.550506|1.689403|1.619702|1.715830|1.950656|2.786757|2.349322|2.596398|2.388512|4.378811|2.810122|1.894757|4.218260|3.829432|6.593331|5.010228|4.428420|5.014473|7.508888|12.602236|7.596131|36.858105| |1.458609|1.576922|1.502652|1.582210|1.794341|2.551597|2.152070|2.397006|2.224326|4.152800|2.604048|1.769931|3.955030|3.281572|5.224543|4.422449|5.018271|7.589164|12.610956|7.514092|5.019974|6.440689|36.858105| |2.423024|2.990996|3.182289|3.990473|5.274054|10.757060|12.703522|7.582068|4.980859|6.976497|6.172637|3.407691|8.734227|5.768381|10.877879|4.158891|3.688937|2.939074|2.640615|2.799398|3.432083|2.396177|2.195401|36.858105| |17.542679|8.864126|6.658009|4.616760|3.950921|4.257177|2.742837|2.823852|3.438535|5.977048|5.883266|5.949515|3.277403|2.189263|3.907575|1.928704|1.817919|1.632742|1.551689|1.618772|1.798471|1.505713|1.397307|2.275609|0.500000| |17.541840|8.862628|6.658312|4.617289|3.950839|4.259418|2.743035|2.818217|3.432993|5.976096|5.881164|5.947801|3.268376|2.131116|3.729860|1.888661|1.816727|1.630087|1.527959|1.569587|1.734198|1.445734|1.379187|2.277493|0.302070|0.500000| |17.590673|8.859604|5.502631|4.168423|3.939161|4.243117|2.840987|3.064239|3.927291|7.254880|6.478216|7.290621|3.594026|2.346340|4.072127|2.085688|1.993036|1.785333|1.678421|1.732135|1.919763|1.592347|1.507379|2.323861|0.301587|0.301554|0.500000| |6.933807|8.746209|17.709193|9.092965|5.606075|5.814021|3.365047|3.174576|3.642627|5.743611|6.789388|5.696849|3.512604|2.313255|4.194832|1.981163|1.862384|1.648189|1.550467|1.617037|1.818089|1.490711|1.385766|2.773702|0.189255|0.189254|0.139330|0.500000| |4.071195|5.575767|8.972847|17.774382|8.905074|10.127114|4.869248|4.031218|4.186267|6.054540|7.762149|4.985108|4.235083|2.771633|5.147833|2.283615|2.115758|1.834563|1.713016|1.798848|2.062520|1.639325|1.509203|3.965285|0.107828|0.107844|0.095507|0.214927|0.500000| |6.879654|8.945689|5.627118|4.994116|5.731736|5.880848|4.110930|4.882566|7.672907|15.157132|12.559886|17.833727|5.413168|3.327321|5.606173|2.836125|2.673032|2.302547|2.119626|2.197446|2.513141|1.958876|1.846591|3.110510|0.150328|0.150258|0.216285|0.123568|0.108355|0.500000| |2.616352|3.108986|2.875607|3.171096|4.147043|5.937528|5.899904|9.399823|7.545040|13.764886|6.651861|3.933870|26.024018|9.460001|10.997376|7.506838|7.290921|4.878389|3.932280|3.961979|4.990470|3.076529|3.047463|4.945503|0.066249|0.066957|0.074693|0.068743|0.079242|0.113947|0.500000| |2.016689|2.294298|2.178126|2.372674|2.885738|4.233473|3.941368|4.813184|4.039409|7.380534|4.281684|2.711297|9.852691|6.841329|8.625089|8.876262|17.728639|8.953760|5.634684|4.929717|5.644346|3.543627|4.107778|3.940013|0.051974|0.052807|0.057465|0.053939|0.061638|0.077968|0.239936|0.500000| |1.654622|1.816690|1.723716|1.831898|2.123970|3.043527|2.641850|3.024694|2.748011|5.154805|3.115471|2.077519|5.274572|4.083721|5.968509|5.659080|8.952069|17.709201|8.938683|5.639108|4.984992|4.083565|7.066050|2.683315|0.043254|0.043652|0.047508|0.043645|0.048171|0.060339|0.119484|0.217438|0.500000| |1.906285|2.147842|2.067796|2.244573|2.652684|3.874109|3.421566|3.880261|3.378075|5.990360|3.826368|2.470199|6.593592|7.268883|13.550313|8.982358|5.678908|4.987946|5.638751|8.927268|17.744502|7.047117|4.083042|3.462394|0.051216|0.048648|0.053895|0.051819|0.059062|0.070011|0.123710|0.124424|0.108109|0.500000| |1.437819|1.562609|1.510221|1.602646|1.807896|2.598347|2.177073|2.360303|2.159429|3.918543|2.573399|1.736534|3.787007|3.368871|5.855229|4.282097|3.957275|4.578635|6.665050|8.814069|5.893859|17.538875|6.515313|2.260315|0.038831|0.037470|0.040843|0.038818|0.042855|0.049545|0.076383|0.090262|0.107739|0.152972|0.500000| |1.586899|1.733475|1.668555|1.771270|2.010274|2.874701|2.410879|2.641515|2.428995|4.407238|2.880249|1.938540|4.211435|3.893373|7.037398|4.780377|3.982309|4.184330|5.554563|8.861691|7.342233|17.591567|4.729236|2.455558|0.043065|0.040913|0.045105|0.042669|0.047086|0.055362|0.083522|0.090599|0.096058|0.226577|0.302047|0.500000| |1.522298|1.641568|1.561145|1.636346|1.846248|2.601482|2.165775|2.408356|2.269828|4.230081|2.684061|1.837023|3.856741|3.372788|5.744026|4.288455|3.957785|4.572671|6.654061|8.813844|5.897679|17.537445|6.492897|2.171794|0.041106|0.039435|0.043713|0.040025|0.043267|0.053234|0.079664|0.090136|0.107482|0.152908|0.302594|0.302006|0.500000| |1.374752|1.485779|1.428233|1.508409|1.699998|2.433047|2.040945|2.230452|2.054469|3.779527|2.436326|1.653541|3.623278|3.031832|4.961749|3.953701|4.292657|5.895967|8.824983|6.671533|4.584914|6.513337|17.541464|2.114771|0.036745|0.036187|0.039247|0.036746|0.040249|0.047518|0.075928|0.099820|0.153462|0.107718|0.212306|0.133316|0.173235|0.500000| |1.447330|1.552345|1.470300|1.535566|1.730771|2.434209|2.030422|2.269486|2.147566|4.054445|2.528134|1.738642|3.682057|3.032489|4.889493|3.956441|4.293433|5.891255|8.826791|6.671846|4.583241|6.513370|17.541502|2.040609|0.038635|0.037931|0.041753|0.037746|0.040568|0.050716|0.079111|0.099653|0.153038|0.107589|0.173917|0.133215|0.211462|0.302713|0.500000| |1.428224|1.539353|1.465586|1.539604|1.741034|2.470270|2.075864|2.307985|2.152645|4.030919|2.527923|1.724597|3.785941|3.034917|4.783467|3.974545|4.781157|7.327022|8.854972|5.553532|4.185062|4.728207|17.587671|2.115455|0.037854|0.037715|0.041046|0.037601|0.040802|0.050050|0.082192|0.114286|0.227096|0.096021|0.133284|0.103952|0.132956|0.301872|0.301892|0.500000| |2.356304|2.893800|3.175513|4.041517|5.039719|10.330048|8.995147|5.717186|4.230103|6.047996|5.610436|3.188908|6.579149|4.354265|8.115335|3.392349|3.121036|2.573074|2.326354|2.433374|2.886548|2.122738|1.978660|17.609356|0.061570|0.062430|0.062033|0.078066|0.116637|0.079841|0.111331|0.093160|0.066564|0.080751|0.056259|0.060251|0.053899|0.053283|0.051240|0.053406|0.500000| |2.299978|2.801832|2.984373|3.686874|4.676958|8.944476|8.979010|6.306575|4.420577|6.376160|5.538652|3.150247|7.736712|5.844483|12.563646|4.197779|3.559700|2.881925|2.664416|2.905693|3.613681|2.523564|2.212484|17.577762|0.060981|0.059636|0.061327|0.073145|0.102971|0.080414|0.122326|0.101105|0.072060|0.104930|0.066151|0.073124|0.062856|0.059774|0.057274|0.058442|0.300406|0.500000| |2.245276|2.712563|2.807430|3.379950|4.346745|7.886605|8.877240|7.084291|4.657692|6.842412|5.467886|3.115128|9.792656|6.435917|11.043806|4.769957|4.353349|3.372673|2.947579|3.068539|3.764358|2.560257|2.416191|17.612899|0.058329|0.058951|0.060695|0.068611|0.092019|0.081291|0.154120|0.132758|0.085425|0.101822|0.067368|0.071703|0.063978|0.064476|0.061455|0.065006|0.298656|0.302147|0.500000| 1042.426760 -6281.460911 2415.843020 -142.026871 -2965.218003 1921.528889 -1043.689114 2.001211 BD5067FFFFFFFFFB 43750DCDEF67202D 42FFB469506B1B5F 4165079200000002 BBD79CA100000000 42D50DE1D3B0E77F