Version2.4 2021-04-30T06:40:35Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 02-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)(C(=O)[O-])NC(=O)N1CCC(CC1)CC(=O)N C42439925 RHF 6-31G(d) (6D,7F) CC(C)(C(=O)[O-])NC(=O)N1CCC(CC1)CC(=O)N C01[X(C12H20N3O4)] 111 C1 325 NC(=O)CC1CCN(CC1)C(=O)NC(C(=O)[O-])(C)C NC(=O)CC1CCN(CC1)C(=O)NC(C(=O)[O-])(C)C CC(C)(NC(=O)N1CCC(CC1)CC(N)=O)C([O-])=O InChIKey=KOUPOAOFAFDRTM-UHFFFAOYSA-M InChI=1S/C12H21N3O4/c1-12(2,10(17)18)14-11(19)15-5-3-8(4-6-15)7-9(13)16/h8H,3-7H2,1-2H3,(H2,13,16)(H,14,19)(H,17,18)/p-1 InChI=1/C12H21N3O4/c1-12(2,10(17)18)14-11(19)15-5-3-8(4-6-15)7-9(13)16/h8H,3-7H2,1-2H3,(H2,13,16)(H,14,19)(H,17,18)/p-1/fC12H20N3O4/h14H,13H2/q-1 CC(C)(C(=O)[O-])NC(=O)N1CCC(CC1)CC(=O)N C01[X(C12H20N3O4)] 111 C01 325 NC(=O)CC1CCN(CC1)C(=O)NC(C(=O)[O-])(C)C NC(=O)CC1CCN(CC1)[C]([NH]C([C]([O])[O])(C)C)=O CC(C)(NC(=O)N1CCC(CC1)CC(N)=O)[C]([O])[O] InChIKey=ASBGTDPWANZFAF-UHFFFAOYSA-N InChI=1S/C12H20N3O4/c1-12(2,10(17)18)14-11(19)15-5-3-8(4-6-15)7-9(13)16/h8H,3-7H2,1-2H3,(H2,13,16)(H,14,19) InChI=1/C12H20N3O4/c1-12(2,10(17)18)14-11(19)15-5-3-8(4-6-15)7-9(13)16/h8H,3-7H2,1-2H3,(H2,13,16)(H,14,19)/f/h14H,13H2 1494.9316756205 -928.9650625 1-A 8206.7490 73 252 325 |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| -20.46030 -20.38315 -20.31450 -20.30574 -15.52329 -15.46377 -15.42468 -11.28497 -11.24135 -11.16674 -11.16342 -11.16013 -11.15585 -11.14879 -11.14376 -11.14172 -11.11305 -11.06698 -11.06695 -1.32761 -1.26726 -1.20112 -1.15213 -1.13944 -1.10081 -1.08047 -1.02456 -0.94017 -0.92296 -0.89586 -0.79898 -0.79376 -0.77551 -0.73258 -0.71303 -0.68798 -0.66016 -0.63807 -0.61808 -0.60466 -0.55668 -0.55217 -0.54088 -0.53694 -0.52997 -0.51848 -0.49818 -0.49064 -0.48556 -0.46902 -0.46277 -0.45577 -0.44684 -0.44084 -0.43010 -0.41437 -0.41402 -0.40017 -0.39294 -0.38972 -0.38272 -0.37047 -0.36602 -0.35986 -0.35569 -0.34390 -0.33703 -0.30381 -0.26449 -0.23987 -0.22526 -0.20759 -0.20472 |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|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|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| 0.26292 0.27242 0.31424 0.32509 0.34356 0.35140 0.36175 0.36374 0.38835 0.39102 0.39432 0.40534 0.40995 0.41514 0.42820 0.43187 0.43663 0.44001 0.45241 0.45713 0.46252 0.46406 0.49163 0.49601 0.50576 0.51277 0.51931 0.52305 0.53503 0.54781 0.56034 0.56804 0.57863 0.58823 0.60430 0.61987 0.62505 0.67962 0.69634 0.75328 0.76710 0.80005 0.80479 0.81449 0.82458 0.84430 0.85302 0.86507 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|2.645207|2.921257|2.647648|2.662384|5.180866|4.043117|5.124206|4.420362|6.784287|8.918919|7.517318|12.435398|36.858105| |2.814715|3.120715|2.920448|2.716551|5.115802|4.131948|5.504256|5.172598|8.334958|10.619142|6.583358|7.613344|12.424503|36.858105| |3.524670|3.860645|3.514422|3.161250|5.797343|4.732774|7.161235|7.856984|12.720864|17.899169|7.885091|6.580056|7.513229|12.472134|36.858105| |2.208550|2.435951|2.268065|2.285674|4.455485|3.542644|4.071411|3.346770|5.312180|6.020627|4.897602|7.549033|12.388970|7.454179|4.871544|36.858105| |1.973010|2.126558|2.012087|1.979580|3.773691|3.122678|3.453127|2.864086|4.747304|4.902070|3.755946|4.907452|7.502792|6.172708|4.220422|12.566537|36.858105| |1.887686|1.995795|1.873697|1.861139|3.527131|2.956819|3.203627|2.644642|4.429844|4.436595|3.449107|4.272368|6.159296|5.088320|3.822209|7.991189|15.874902|73.516695| |1.851691|2.004193|1.941209|1.861212|3.513613|2.959951|3.201976|2.651415|4.485995|4.389377|3.204864|3.984369|5.474370|5.366133|3.777293|7.801652|13.990462|15.130764|53.358707| |17.565780|8.778619|6.871493|5.453881|7.767875|8.705331|9.362124|6.433770|12.811885|6.080638|3.812582|2.950454|2.686657|2.940621|3.791860|2.227157|2.016640|3.439746|2.586541|0.500000| |17.528134|8.813385|5.496143|6.888885|9.844350|10.603434|9.636545|5.653485|9.284512|5.881954|4.126265|3.114487|2.714161|2.807980|3.499504|2.250216|2.002472|3.436938|2.523888|0.300372|0.500000| |17.605727|8.871259|6.911598|6.970399|8.781117|13.077934|7.644380|4.589205|8.169329|4.765807|3.215189|2.586498|2.306439|2.437536|2.949707|1.971159|1.777687|3.032231|2.289244|0.298814|0.301311|0.500000| |6.902061|8.862427|17.594967|7.009919|8.933847|12.877125|7.628597|4.590176|8.222271|4.762884|3.065766|2.582809|2.308014|2.505704|2.942666|2.013727|1.806401|3.013433|2.380450|0.169406|0.141106|0.207229|0.500000| |5.497574|8.807881|17.524971|6.935493|10.193915|10.394512|9.601941|5.673588|9.452224|5.884231|3.655118|3.105846|2.721189|2.997684|3.486781|2.362922|2.075260|3.394053|2.746078|0.140478|0.123159|0.141172|0.301191|0.500000| |6.875571|8.769582|17.577482|5.468608|7.865014|8.642421|9.322206|6.432466|13.032408|6.069176|3.564247|2.942142|2.687201|3.062230|3.774905|2.288235|2.058211|3.410422|2.720604|0.204999|0.140436|0.169907|0.298717|0.300444|0.500000| |6.040270|9.419386|6.208732|8.319002|17.800565|9.642293|25.985221|9.311591|10.759701|10.355132|7.433818|5.163155|3.913176|3.981552|4.833211|3.140981|2.597068|4.258199|3.250233|0.144949|0.166183|0.132775|0.135141|0.174398|0.147868|0.500000| |4.239223|5.090854|3.924902|4.816029|10.436150|6.569284|10.585618|7.147793|8.805242|12.367956|17.692307|8.907005|5.508920|4.917323|5.682464|4.091431|3.196381|5.251333|3.802438|0.109654|0.126935|0.097178|0.092056|0.110175|0.102260|0.282897|0.500000| |3.795598|4.052965|3.268999|3.621251|7.097283|5.285598|7.663375|6.375763|8.764471|12.365707|17.427471|8.851714|6.766330|5.781596|7.097271|4.496664|3.629750|6.198255|4.139134|0.104675|0.116147|0.087276|0.078325|0.088632|0.089973|0.162943|0.303847|0.500000| |2.925865|3.472993|3.112082|3.304763|6.834896|4.853893|6.311511|4.924592|6.951314|9.532457|8.915437|17.516182|8.832942|6.792314|5.736606|6.995152|4.564650|6.812595|5.363195|0.079227|0.082556|0.070869|0.074280|0.092640|0.084052|0.147645|0.217809|0.174194|0.500000| |2.759177|3.094214|2.678253|3.009875|6.220674|4.500301|5.423534|4.153530|6.027070|7.672687|8.869200|17.513927|8.811994|5.521574|4.924066|6.858199|4.591172|7.410235|4.983430|0.074437|0.081069|0.067087|0.065557|0.076765|0.072275|0.125373|0.214838|0.215932|0.301976|0.500000| |2.582811|2.760510|2.470943|2.516438|4.845241|3.860369|4.748011|4.077807|6.411018|7.807553|6.790455|8.898157|17.515840|8.905457|6.794090|8.934184|7.019491|12.013155|6.705147|0.073325|0.074844|0.062620|0.060492|0.069197|0.069893|0.099277|0.140135|0.199857|0.174091|0.216500|0.500000| |2.745080|3.134588|3.027809|2.747073|5.186743|4.179360|5.471396|5.000027|8.059583|9.556813|5.747341|6.803726|8.835791|17.490931|8.909932|6.917076|5.614777|7.880013|7.349694|0.078988|0.074661|0.066670|0.071792|0.088774|0.087992|0.111060|0.128348|0.132922|0.198562|0.139062|0.174192|0.500000| |2.524481|2.723545|2.592453|2.381728|4.418624|3.696138|4.594748|4.225466|7.253545|7.687001|4.924229|5.516594|8.785590|17.509016|8.883360|6.723280|6.839213|10.263297|8.396307|0.074124|0.069892|0.061571|0.062840|0.073243|0.076362|0.091170|0.108149|0.129577|0.138817|0.123393|0.216246|0.301380|0.500000| |3.439842|3.562610|3.173982|2.949888|5.366602|4.482618|6.334569|6.508074|11.115426|12.334062|7.060762|5.759962|6.746076|8.846328|17.429331|4.470610|4.057343|6.908515|4.812320|0.104038|0.097581|0.080111|0.075529|0.085333|0.094423|0.118711|0.143960|0.211412|0.132457|0.129210|0.199382|0.174089|0.216462|0.500000| |3.547139|3.860865|3.701738|3.072805|5.466160|4.669892|6.818359|7.630598|14.940457|12.582315|5.717035|4.926168|5.490832|8.834809|17.700862|4.053214|3.697311|5.973096|4.756764|0.109397|0.094544|0.083117|0.085638|0.101401|0.115397|0.122590|0.127684|0.145018|0.128544|0.108298|0.139644|0.216867|0.212449|0.303123|0.500000| |2.184520|2.456084|2.327127|2.319175|4.538875|3.593561|4.084258|3.313774|5.250574|5.835941|4.566677|6.859045|8.805336|6.792102|4.546276|17.534084|8.831577|10.430318|10.292770|0.060889|0.061062|0.054438|0.057285|0.068545|0.064956|0.088205|0.109972|0.111335|0.209040|0.167667|0.174237|0.206590|0.165280|0.110840|0.109137|0.500000| 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