Version2.4 2021-04-30T11:36:51Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 01-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CN(C)C(=O)CN1c2cc(ccc2[C@@H](C1=O)N)OC C42069058 RHF 6-31G(d) (6D,7F) CN(C)C(=O)CN1c2cc(ccc2[C@@H](C1=O)N)OC C01[X(C13H17N3O3)] 102 C1 319 COc1ccc2c(c1)N(CC(=O)N(C)C)C(=O)[C@H]2N COc1ccc2c(c1)N(CC(=O)N(C)C)C(=O)[C@H]2N COc1ccc2[C@H](N)C(=O)N(CC(=O)N(C)C)c2c1 InChIKey=FMLJJYQQGHZDTA-LBPRGKRZSA-N InChI=1S/C13H17N3O3/c1-15(2)11(17)7-16-10-6-8(19-3)4-5-9(10)12(14)13(16)18/h4-6,12H,7,14H2,1-3H3/t12-/m0/s1 InChI=1/C13H17N3O3/c1-15(2)11(17)7-16-10-6-8(19-3)4-5-9(10)12(14)13(16)18/h4-6,12H,7,14H2,1-3H3/t12-/m0/s1 CN(C)C(=O)CN1c2cc(ccc2[C@@H](C1=O)N)OC C01[X(C13H17N3O3)] 102 C01 319 COc1ccc2c(c1)N(CC(=O)N(C)C)C(=O)[C@H]2N CO[C]1[CH][CH][C]2[C]([CH]1)N(CC(=O)N(C)C)C(=O)[C@H]2N CO[C]1[CH][CH][C]2[C]([CH]1)N(CC(=O)N(C)C)C(=O)[C@H]2N InChIKey=FMLJJYQQGHZDTA-LBPRGKRZSA-N 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36 6 7 6 6 8 6 7 6 6 6 6 6 6 6 1 6 8 7 8 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 14.00307 12.00000 12.00000 15.99491 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 15.99491 14.00307 15.99491 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 1.00783 3638.48462 6729.98409 9237.94103 0.99983 0.01752 0.00510 -0.01756 0.99982 0.00701 -0.00498 -0.00710 0.99996 1 0.02380 0.01287 0.00938 0.49601 0.26816 0.19536 39.38 51.02 72.74 98.75 124.17 138.44 153.23 165.25 188.07 267.70 304.14 339.05 350.76 355.29 391.83 428.57 460.87 493.25 540.65 568.43 590.55 623.59 698.10 704.42 745.73 798.98 881.20 919.88 933.01 953.68 1012.94 1049.07 1131.96 1145.20 1207.20 1282.72 1290.99 1322.22 1362.55 1368.37 1464.78 1509.08 1529.11 1547.63 1640.60 1675.92 1699.45 1706.01 1737.70 1761.23 1772.06 1814.10 1849.13 1852.48 1862.13 1874.92 1891.02 1915.66 1950.04 1976.21 2029.29 2051.81 2080.82 2148.78 2165.34 2215.72 2228.67 2283.68 2293.38 2326.00 2332.66 2346.54 2354.20 2366.87 2374.58 2375.01 2382.94 2389.82 2420.88 2424.92 2578.82 2632.26 2649.04 2796.36 2877.10 4599.43 4610.25 4620.88 4630.75 4692.25 4696.49 4713.12 4715.72 4773.22 4787.78 4794.54 4852.34 4859.74 4894.63 4909.76 5352.06 5477.93 0.319356 0.337198 0.338142 0.271852 -889.813398 -889.795556 -889.794612 -889.860902 2.223377D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE CN(C)C(=O)CN1c2cc(ccc2[C@@H](C1=O)N)OC C42069058 RHF 6-31G(d) (6D,10F) C1 263.126992 |X|Y|Z| 42.248621 59.419140 20.459028 37.171318 9 6 7 8 1 |36.858105| |13.120804|53.358707| |7.767259|17.891764|36.858105| |7.900009|19.086012|7.695298|36.858105| |7.021360|11.530254|5.334553|15.884177|73.516695| |5.003285|10.507881|6.615397|12.416458|14.265163|36.858105| |3.919659|7.028636|4.435282|7.774998|12.671151|13.304134|53.358707| |3.435093|5.767962|3.621529|5.871615|10.708866|7.559529|18.514782|36.858105| |3.338863|5.518792|3.501350|5.201986|9.244804|6.143336|10.395987|13.897393|36.858105| |2.788077|4.349229|2.809330|3.865508|7.168650|4.248764|6.972406|8.027012|13.608338|36.858105| |2.486937|3.789013|2.459458|3.362747|6.434094|3.655251|6.260239|6.913698|7.856594|13.753891|36.858105| |2.533325|3.880433|2.508887|3.539361|6.897086|3.916072|7.261930|7.981602|6.815667|7.927391|13.635531|36.858105| |2.913367|4.620743|2.951582|4.452220|8.638448|5.211821|11.344505|13.647146|7.871278|6.887356|7.948430|13.922435|36.858105| |2.883392|4.548269|2.945984|4.362751|8.423803|5.115612|10.977662|8.056516|5.180440|4.481621|4.941311|7.269803|12.654576|36.858105| |2.537057|3.983557|2.677340|3.653735|6.762271|4.384456|8.641555|6.251512|4.429145|3.970737|4.425554|6.265617|8.839905|17.533746|0.500000| |3.491757|5.839872|3.764515|5.970027|10.747675|7.810544|18.892341|8.352954|5.275392|4.124385|4.078930|5.129662|8.083763|12.413024|0.249016|36.858105| |3.516036|5.795337|3.857031|5.571928|9.701092|6.776617|11.381567|5.561975|4.047738|3.292882|3.251726|3.920020|5.408417|7.803879|0.188887|15.952194|73.516695| |2.752493|4.132456|2.642837|3.837617|7.836996|4.048959|7.427258|5.480892|4.054137|3.733397|4.234102|5.967048|7.684145|13.163686|0.256908|7.603843|11.213328|53.358707| |2.615986|4.000888|2.633354|3.371066|6.119949|3.589593|5.398181|5.344484|8.239075|14.144648|7.887126|5.196300|4.634879|3.410143|0.086464|3.259892|4.852731|4.034961|73.516695| |2.237135|3.321773|2.213490|2.734429|5.027925|2.855375|4.273699|4.012564|5.266281|8.013454|6.742662|4.513477|3.803516|2.924535|0.075724|2.723937|4.149976|3.591334|24.196386|36.858105| |17.578182|12.476690|7.177042|5.878167|9.296731|4.220313|4.579007|3.039391|3.056172|2.601669|2.303551|2.302056|2.589730|2.524804|0.062721|2.980262|5.293327|3.271396|4.459653|2.163923|0.500000| |17.700403|12.492328|5.668395|7.598698|14.568636|4.728592|5.372184|3.591215|3.506006|2.968238|2.661722|2.705241|3.082106|3.006226|0.072290|3.538844|6.178466|3.986019|4.926108|2.374935|0.300226|0.500000| |17.522689|12.310399|6.816950|6.405039|10.529185|4.432306|4.870431|3.086926|2.924382|2.481981|2.266433|2.346950|2.699853|2.759971|0.068112|3.348210|6.238624|3.653465|4.116352|2.012029|0.300189|0.300716|0.500000| |6.654761|12.272224|17.514771|6.369641|8.448359|5.738732|5.559318|3.280455|3.076861|2.519391|2.262031|2.348144|2.767179|2.860122|0.073042|3.682583|7.058932|3.539429|4.166168|2.003258|0.165975|0.138214|0.190169|0.500000| |5.653630|12.325158|17.652773|7.085597|8.725269|7.594110|6.609426|3.919876|3.825694|3.004514|2.591915|2.630057|3.114500|3.068344|0.078388|3.950992|7.036917|3.633153|5.001362|2.333663|0.148427|0.127599|0.138715|0.300703|0.500000| |7.348978|12.530912|17.598174|5.762833|7.858432|4.964607|4.938900|3.127605|3.129668|2.586045|2.260548|2.266575|2.595681|2.553490|0.065035|3.125986|5.632610|3.166919|4.425509|2.118467|0.226984|0.148475|0.176724|0.301101|0.303851|0.500000| |4.592553|9.445214|6.596651|8.798245|10.959940|17.601678|12.562095|6.953181|6.637393|4.475234|3.660819|3.725799|4.696058|4.312675|0.106791|5.779051|8.946072|4.690457|6.962449|3.042996|0.114215|0.119345|0.110303|0.148919|0.238478|0.144271|0.500000| |4.634569|9.356916|6.878006|8.843168|11.056348|17.627261|12.713229|5.686333|4.673577|3.495545|3.124722|3.396724|4.417868|4.704774|0.117561|7.396117|13.493523|5.170506|5.371487|2.484258|0.109556|0.116968|0.121061|0.184102|0.223384|0.138527|0.302608|0.500000| |3.624005|6.157293|3.952056|5.557667|9.190812|6.502911|9.138409|8.834482|17.756812|8.927255|5.631711|4.925918|5.587944|4.215820|0.102907|4.600039|6.632916|4.659133|13.583985|4.894254|0.093926|0.103686|0.086081|0.093159|0.122761|0.099070|0.221821|0.134999|0.500000| |2.219999|3.311758|2.175087|2.853174|5.446407|3.036051|4.975335|4.977709|5.601584|8.878006|17.775039|8.913574|5.668921|4.014867|0.103442|3.350140|4.931809|4.951383|12.516510|7.481940|0.057795|0.065999|0.056604|0.055929|0.063247|0.056292|0.084913|0.073831|0.123912|0.500000| |2.279147|3.420758|2.235889|3.047117|5.955939|3.304310|5.881616|5.658935|4.922270|5.642977|8.886460|17.717766|8.973267|6.541047|0.168305|4.458269|6.359277|8.295578|7.443366|3.907007|0.057753|0.067545|0.059540|0.058963|0.064514|0.056507|0.086750|0.082295|0.107068|0.215585|0.500000| |2.680168|3.993878|2.595233|3.626285|7.238210|3.809868|6.623867|4.538510|3.466888|3.164154|3.481400|4.588005|5.712136|9.434364|0.224946|7.075852|12.113716|25.855202|4.609534|2.326112|0.064896|0.078142|0.074157|0.072400|0.072309|0.063333|0.089453|0.103558|0.084124|0.085034|0.130616|0.500000| |3.035044|4.476588|2.773508|4.218732|9.177511|4.177837|7.406946|5.519422|4.176298|3.826243|4.249095|5.702325|7.142121|9.414613|0.182357|6.993954|10.462088|25.852149|5.428153|2.704327|0.072703|0.091936|0.081820|0.075225|0.076499|0.067918|0.097818|0.106152|0.098615|0.101296|0.155530|0.327720|0.500000| |2.157113|3.175893|2.141618|2.549848|4.625355|2.635596|3.816895|3.433945|4.430270|5.883664|4.912611|3.617641|3.193006|2.551156|0.066509|2.435042|3.777524|3.158316|17.005949|17.644707|0.058844|0.063212|0.053796|0.053673|0.062672|0.057748|0.079000|0.064294|0.122139|0.146182|0.088914|0.057715|0.066192|0.500000| |2.048645|3.055079|2.065512|2.517022|4.596223|2.686805|4.085483|3.809150|4.754310|7.026121|6.745221|4.574112|3.747991|2.903197|0.076932|2.653006|4.047678|3.542868|16.441012|17.563767|0.054883|0.059843|0.051791|0.052491|0.060841|0.054686|0.079153|0.065959|0.119971|0.225339|0.112809|0.063891|0.072658|0.299953|0.500000| |2.225133|3.243303|2.130623|2.677213|5.050304|2.722151|4.096696|3.823097|4.773596|7.046721|6.749621|4.582138|3.757320|2.910052|0.074499|2.667791|4.079275|3.681060|16.444194|17.566125|0.059525|0.066592|0.055779|0.053870|0.061457|0.056662|0.078695|0.065935|0.120625|0.224699|0.113014|0.065845|0.078067|0.299915|0.298932|0.500000| 888.958358 -5040.645626 1901.978793 -118.428955 -2368.137431 1478.004671 -890.132760 2.001321 4037FFFFFFFFFFE9 42BDB913943F2CFF 424B2CDEB36CF5F0 40BAA50000000002 BFEFFFFFFFFFFFFE 4160E21640000000