Version2.4 2021-04-30T22:04:26Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 31-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1nc([nH]n1)NC(=O)[C@@H]2CCCN(C2)C(=O)C3CC3 C60393605 RHF 6-31G(d) (6D,7F) c1nc([nH]n1)NC(=O)[C@@H]2CCCN(C2)C(=O)C3CC3 C01[X(C12H17N5O2)] 102 C1 319 O=C([C@@H]1CCCN(C1)C(=O)C1CC1)Nc1ncn[nH]1 O=C([C@@H]1CCCN(C1)C(=O)C1CC1)Nc1ncn[nH]1 O=C(Nc1[nH]ncn1)[C@@H]2CCCN(C2)C(=O)C3CC3 InChIKey=GSEGZGGITBUGEX-SECBINFHSA-N InChI=1S/C12H17N5O2/c18-10(15-12-13-7-14-16-12)9-2-1-5-17(6-9)11(19)8-3-4-8/h7-9H,1-6H2,(H2,13,14,15,16,18)/t9-/m1/s1 InChI=1/C12H17N5O2/c18-10(15-12-13-7-14-16-12)9-2-1-5-17(6-9)11(19)8-3-4-8/h7-9H,1-6H2,(H2,13,14,15,16,18)/t9-/m1/s1/f/h15-16H c1nc([nH]n1)NC(=O)[C@@H]2CCCN(C2)C(=O)C3CC3 C01[X(C12H17N5O2)] 102 C01 319 O=C([C@@H]1CCCN(C1)C(=O)C1CC1)Nc1ncn[nH]1 O=C([C@@H]1CCCN(C1)C(=O)C1CC1)N[C]1[NH]N=[CH][N]1 O=C(N[C]1[N]C=NN1)[C@@H]2CCCN(C2)C(=O)C3CC3 InChIKey=GSEGZGGITBUGEX-SECBINFHSA-N 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33 34 35 36 6 7 6 7 1 7 7 6 8 6 1 6 6 6 7 6 6 8 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 14.00307 12.00000 14.00307 1.00783 14.00307 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 2215.1899 10523.2865 12155.8257 1.00000 0.00031 0.00249 -0.00030 1.00000 -0.00220 -0.00249 0.00220 0.99999 1 0.03910 0.00823 0.00713 0.81471 0.17150 0.14847 25.63 54.28 56.55 73.42 102.95 124.43 147.84 215.71 262.10 302.21 376.79 411.23 440.82 462.40 521.01 538.03 595.43 626.38 653.48 708.88 773.23 856.16 907.16 945.94 948.60 1087.68 1126.14 1141.69 1171.31 1201.19 1211.90 1255.77 1262.80 1308.73 1322.96 1346.61 1381.58 1413.27 1481.50 1487.87 1501.69 1508.58 1537.36 1564.35 1602.60 1634.98 1675.25 1716.96 1719.38 1734.03 1745.87 1769.52 1785.28 1799.06 1825.49 1850.74 1898.42 1901.39 1908.70 1938.85 1953.54 2002.34 2047.53 2058.34 2085.50 2097.92 2130.25 2174.08 2186.16 2199.05 2219.02 2232.69 2279.91 2307.50 2317.60 2347.95 2359.81 2366.63 2386.96 2392.22 2429.07 2522.80 2604.38 2741.01 2822.98 4603.47 4632.75 4639.30 4645.50 4656.20 4673.12 4710.61 4778.44 4791.85 4801.89 4823.48 4881.76 4904.58 4935.03 4984.28 5552.56 5651.72 0.324411 0.340318 0.341262 0.277607 -885.969459 -885.953552 -885.952607 -886.016263 2.135033D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1nc([nH]n1)NC(=O)[C@@H]2CCCN(C2)C(=O)C3CC3 C60393605 RHF 6-31G(d) (6D,10F) C1 263.138225 |X|Y|Z| 74.672147 34.174120 16.293547 34.643669 17 6 7 12 5 |36.858105| |14.048757|53.358707| |9.230470|19.957373|36.858105| |9.249544|11.983372|14.376180|53.358707| |6.317382|8.300870|9.124306|26.093061|0.500000| |14.771490|11.596423|8.734875|19.183380|0.255816|53.358707| |5.588356|10.988313|13.810671|10.786624|0.192038|7.376053|53.358707| |4.248613|7.146574|7.809550|8.823535|0.188537|6.092611|18.978992|36.858105| |4.111267|6.326442|6.799842|9.511636|0.240773|6.374125|11.547127|15.871391|73.516695| |3.277572|5.429806|5.078052|5.847968|0.122724|4.528795|10.688533|12.567449|14.128052|36.858105| |3.242871|5.512400|4.902535|5.410857|0.109095|4.327661|10.276488|8.956605|10.613338|17.538469|0.500000| |2.733241|4.282179|3.867060|4.845256|0.106014|3.875470|6.977909|7.543291|11.940319|12.427737|0.245290|36.858105| |2.296926|3.567493|3.056521|3.819471|0.081649|3.193930|5.265770|4.915017|7.840332|7.552527|0.189647|12.430036|36.858105| |2.211598|3.434236|2.896998|3.604250|0.076293|3.050640|4.929384|4.417975|7.015672|6.523264|0.161071|7.511614|12.438797|36.858105| |2.473338|3.948016|3.319733|3.975663|0.082194|3.346178|5.850274|5.036850|7.448366|7.759120|0.197843|6.574413|7.743060|13.057462|53.358707| |2.991984|4.880153|4.325077|5.068431|0.105170|4.087892|8.188889|7.617810|10.383996|12.358836|0.248072|7.584875|6.573179|7.870237|17.865107|36.858105| |2.382523|3.842148|3.102571|3.641516|0.073433|3.141683|5.354940|4.207596|6.170813|5.897855|0.177138|4.889999|5.714818|7.620028|18.935608|7.929111|36.858105| |2.622423|4.343711|3.429176|3.889486|0.076545|3.374758|5.962328|4.345900|6.185682|5.703609|0.183815|4.353847|4.597519|5.367209|11.549917|7.159510|15.795538|73.516695| |2.014061|3.166253|2.503268|3.016051|0.061109|2.662854|4.117325|3.210401|4.941897|4.195249|0.124794|3.897129|4.875784|6.387937|10.535112|5.039030|12.742096|14.422051|36.858105| |1.906846|2.992157|2.320331|2.789748|0.056060|2.496631|3.753478|2.847941|4.400769|3.590915|0.111936|3.382680|4.123503|4.646633|7.035153|3.906256|7.427701|11.431581|12.598670|36.858105| |1.890317|2.956420|2.271506|2.735059|0.054744|2.465710|3.625143|2.713155|4.217816|3.322783|0.100014|3.037809|3.548989|4.256887|6.869015|3.861664|7.449975|11.950274|12.660695|12.848482|36.858105| |17.809874|12.163861|6.158965|8.379594|0.131812|12.543795|5.899598|3.445494|5.938400|2.794641|0.077699|2.378878|2.047022|1.983844|3.003521|2.600351|2.155831|4.220532|1.853110|1.771489|1.764264|0.500000| |5.032993|10.306157|9.480860|7.999184|0.142384|6.203595|26.005890|9.264871|10.820746|7.473007|0.232691|4.786249|3.843964|3.663680|6.164091|6.084598|4.392352|9.250593|3.307328|3.050522|2.945076|0.113861|0.500000| |2.683606|4.095094|3.729574|4.896298|0.111010|3.902097|6.403923|7.035616|13.084305|8.885840|0.174014|17.565582|8.819021|6.686157|7.763554|6.828818|4.193469|6.663259|3.436501|2.950014|2.735078|0.064831|0.117403|0.500000| |2.737127|4.247773|3.815541|4.844388|0.106228|3.897913|6.667416|6.816190|11.309162|8.803465|0.213139|17.558891|8.814103|5.485596|6.706567|5.504626|4.052722|6.682216|3.379528|3.089571|2.731981|0.066282|0.126056|0.304081|0.500000| |2.088457|3.175273|2.693956|3.457724|0.074708|2.932498|4.456947|4.080474|6.909235|5.503164|0.139310|8.824842|17.539264|8.848411|7.645758|4.937967|4.438497|6.533731|4.098087|3.585030|3.111063|0.052116|0.089089|0.216023|0.209885|0.500000| |2.253256|3.530966|2.964264|3.637997|0.076286|3.081960|5.099248|4.488848|6.947438|6.719331|0.198237|8.819772|17.514407|8.881858|9.388924|5.675176|5.966316|8.683546|5.288015|4.793354|3.845872|0.056159|0.107054|0.173399|0.215776|0.302826|0.500000| |2.168095|3.311328|2.810674|3.584746|0.077076|3.034726|4.667714|4.246350|7.098165|5.740907|0.133876|6.740875|8.818892|17.548187|12.543647|7.173437|5.774317|7.864202|4.994253|3.760544|3.620872|0.054010|0.093666|0.195180|0.138289|0.214922|0.173849|0.500000| |1.986528|3.058179|2.519784|3.148823|0.066129|2.720768|4.168055|3.567384|5.745951|4.887680|0.129541|5.490352|8.826964|17.680281|12.361889|5.678392|7.125253|8.792792|7.431684|5.269080|4.726781|0.050119|0.087285|0.138144|0.123336|0.211716|0.216532|0.304113|0.500000| |3.242986|5.432916|4.691366|5.274572|0.105484|4.310247|8.825988|6.947479|9.325958|8.726854|0.213093|5.500263|4.893263|5.703585|12.538106|17.692087|7.620556|14.675071|4.806396|3.808644|3.932814|0.078303|0.194808|0.140365|0.122840|0.108110|0.126166|0.146895|0.127499|0.500000| |2.890609|4.550513|4.066643|5.037050|0.107941|4.060379|7.173208|6.929927|10.828130|8.824051|0.174541|6.950045|5.903291|7.241743|12.548160|17.549513|5.873515|9.323781|4.248865|3.328349|3.351992|0.069855|0.138462|0.205212|0.141017|0.132693|0.133895|0.220462|0.146565|0.301716|0.500000| |1.876395|2.904291|2.311501|2.840667|0.058242|2.511628|3.751011|2.991814|4.731306|3.862891|0.109965|3.803156|4.968073|6.978932|9.722979|4.639884|8.629983|10.365764|17.774969|8.603623|8.663000|0.048021|0.081542|0.095691|0.091079|0.120944|0.143167|0.155137|0.263828|0.118386|0.115000|0.500000| |1.742602|2.697062|2.091092|2.552502|0.051627|2.297577|3.331925|2.552668|4.025694|3.163920|0.096746|3.114966|3.868864|4.238844|5.899900|3.356849|5.512673|8.470558|8.580989|17.715666|8.602029|0.045169|0.073889|0.076343|0.080371|0.097399|0.125256|0.097205|0.138906|0.089306|0.081931|0.212554|0.500000| |2.035403|3.233691|2.491905|2.951954|0.058799|2.639465|4.063945|3.022941|4.592747|3.803854|0.124433|3.487599|4.095756|4.322991|6.717993|3.952152|7.056548|12.356122|8.608064|17.731954|8.671940|0.052465|0.093685|0.082803|0.090224|0.097377|0.136709|0.097291|0.127982|0.108650|0.091471|0.171623|0.291691|0.500000| |2.001515|3.158259|2.392762|2.845488|0.056319|2.578614|3.802624|2.768149|4.260701|3.316039|0.100818|2.919591|3.260920|3.825385|6.479348|3.874776|7.084661|13.511735|8.641172|8.664783|17.758186|0.052043|0.087355|0.073212|0.073278|0.078873|0.097251|0.092184|0.111828|0.115094|0.092528|0.172715|0.171174|0.213364|0.500000| |1.720802|2.652050|2.030623|2.481789|0.049903|2.256494|3.181369|2.391787|3.793854|2.863070|0.084187|2.686048|3.136411|3.763674|5.738139|3.309658|5.531346|8.825739|8.636779|8.629095|17.716886|0.044892|0.070619|0.068556|0.067566|0.078719|0.092591|0.092105|0.118785|0.092867|0.082734|0.215285|0.210182|0.171461|0.291195|0.500000| 885.135737 -4959.509116 1863.077552 -118.250525 -2329.546352 1443.252469 -886.293883 2.001308 4088FFFFFFFFFFF8 42C197C70F16A002 425015BD4F9FA83C 4189F16400000002 C045000000000000 42B435B88194CE00