Version2.4 2021-04-30T23:37:41Z 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 C[C@H]1CC(=O)N(c2cc(cc(c2O1)N)C(C)(C)C)C C62539793 RHF 6-31G(d) (6D,7F) C[C@H]1CC(=O)N(c2cc(cc(c2O1)N)C(C)(C)C)C C01[X(C15H22N2O2)] 117 C1 329 C[C@H]1CC(=O)N(c2c(O1)c(N)cc(c2)C(C)(C)C)C C[C@H]1CC(=O)N(c2c(O1)c(N)cc(c2)C(C)(C)C)C C[C@H]1CC(=O)N(C)c2cc(cc(N)c2O1)C(C)(C)C InChIKey=YYVRWVIQYWCBHW-VIFPVBQESA-N InChI=1S/C15H22N2O2/c1-9-6-13(18)17(5)12-8-10(15(2,3)4)7-11(16)14(12)19-9/h7-9H,6,16H2,1-5H3/t9-/m0/s1 InChI=1/C15H22N2O2/c1-9-6-13(18)17(5)12-8-10(15(2,3)4)7-11(16)14(12)19-9/h7-9H,6,16H2,1-5H3/t9-/m0/s1 C[C@H]1CC(=O)N(c2cc(cc(c2O1)N)C(C)(C)C)C C01[X(C15H22N2O2)] 117 C01 329 C[C@H]1CC(=O)N(c2c(O1)c(N)cc(c2)C(C)(C)C)C C[C@H]1CC(=O)N([C]2[C]([C]([CH][C]([CH]2)C(C)(C)C)N)O1)C C[C@H]1CC(=O)N(C)[C]2[CH][C]([CH][C](N)[C]2O1)C(C)(C)C InChIKey=YYVRWVIQYWCBHW-VIFPVBQESA-N 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2.8152 2.2570 2.6281 2.7863 1.9198 1.7248 4.9563 3.0442 1.8392 2.7904 1.9403 1.7681 2.0232 1.8160 5.3968 1.8403 1.7153 1.6466 1.6497 1.6922 1.6584 1.6793 1.7147 1.7126 1.7029 1.7752 1.7463 6.0882 8.0913 10.7904 2.5403 23.7883 6.2647 6.2613 6.3074 6.3095 6.4003 6.5996 6.9117 6.9154 6.8333 6.9616 6.9618 6.9763 6.9838 6.9928 7.0484 7.0406 7.0991 7.3133 7.4096 7.4180 8.8920 9.8137 0.1180 0.4885 1.4375 0.5638 1.0219 0.9805 3.0920 2.9189 3.4785 1.3691 2.3699 1.9944 0.6944 0.1463 0.3576 1.8012 1.7332 39.9838 4.4013 0.5340 0.3199 0.6940 7.7392 3.8220 2.0636 10.7599 5.5388 8.0711 4.1696 12.2654 13.9439 0.6943 19.7159 17.5468 19.1635 6.5151 262.8347 16.2663 1.7033 11.3905 1.7476 27.7114 37.6001 2.1738 7.2148 2.0731 0.3334 9.3604 7.9514 0.2542 33.1539 22.3602 3.0435 0.0126 21.2573 19.9090 26.2903 3.3866 0.6742 64.3633 3.5465 4.6178 12.5366 2.3623 29.2791 171.0595 3.9455 83.3631 8.8046 71.9574 95.4741 23.7217 191.3982 29.3776 2.5016 42.9069 1.7080 91.3303 15.3851 16.7326 0.0084 0.3360 15.6801 1.7119 2.0947 19.9548 3.6085 4.3495 32.9203 2.2859 104.4948 79.9216 63.8302 147.1917 554.6682 33.4646 26.8428 28.5889 22.9331 45.3485 5.4055 7.6860 7.7022 19.1717 37.7382 112.6549 29.4000 30.5236 65.9029 35.3618 27.9041 40.3070 11.3546 14.6589 4.4964 22.2397 20.6293 0.1936 0.6534 0.6074 0.3997 1.4586 1.3070 1.1985 0.8124 0.6535 0.1174 0.8263 0.6149 1.2127 1.1287 0.0907 0.4391 1.8370 1.6524 0.9734 0.4869 0.1979 1.2475 1.7497 0.3315 0.8117 1.0802 1.8762 1.3196 7.6458 9.2982 1.8623 0.6194 1.6894 8.5457 1.0716 2.7377 7.3920 1.7394 3.1993 13.1316 6.3306 2.4016 1.4457 0.8636 0.9729 8.8612 8.4098 7.2441 3.6925 0.0525 4.2720 4.8329 4.8377 4.4959 1.9729 4.5754 3.1946 4.5581 1.8429 3.8089 1.1843 1.6373 2.7583 6.3857 11.2490 5.2984 1.4301 0.0910 6.4277 10.9347 13.2504 2.9479 10.5604 5.5707 1.7280 1.5752 0.8553 3.6101 8.9330 2.2609 12.1859 13.8303 15.3521 16.9857 23.3800 13.4091 16.9516 18.8388 19.8968 4.0505 8.5462 20.5209 25.4794 14.3342 10.3533 2.3344 9.0463 12.9458 391.3484 88.1654 95.3465 14.0857 18.3721 98.6195 47.8057 201.5140 59.0804 42.2800 67.4617 34.8068 53.5270 105.1008 66.0065 48.4678 59.8667 119.8906 54.1919 0.7463 0.6548 0.6997 0.7111 0.7472 0.7403 0.5510 0.4610 0.7493 0.7002 0.6146 0.2598 0.2899 0.6384 0.7290 0.6468 0.2419 0.7433 0.6814 0.3712 0.3083 0.1714 0.3654 0.6307 0.5176 0.7482 0.1097 0.6463 0.1954 0.1004 0.5818 0.6780 0.2247 0.1172 0.1737 0.3788 0.6189 0.2818 0.1576 0.0309 0.7493 0.6075 0.7316 0.4533 0.7376 0.7491 0.7475 0.7193 0.3014 0.7472 0.7378 0.2576 0.6274 0.7499 0.3474 0.5333 0.0745 0.6237 0.6909 0.6806 0.7207 0.7328 0.0521 0.7499 0.7363 0.3971 0.3721 0.5218 0.6300 0.1115 0.0652 0.7498 0.3772 0.6030 0.7309 0.7416 0.5868 0.6563 0.7479 0.7012 0.7499 0.7496 0.7044 0.6531 0.7415 0.7491 0.7179 0.7487 0.6149 0.1065 0.2229 0.6823 0.7190 0.6731 0.3756 0.6970 0.2627 0.3955 0.0260 0.0776 0.0954 0.7500 0.7466 0.5240 0.7129 0.6833 0.7499 0.7482 0.7483 0.6698 0.5002 0.3351 0.5948 0.3660 0.1456 0.1446 0.7384 0.8547 0.7914 0.8233 0.8312 0.8553 0.8508 0.7105 0.6311 0.8567 0.8236 0.7613 0.4125 0.4495 0.7793 0.8433 0.7855 0.3895 0.8527 0.8105 0.5414 0.4712 0.2926 0.5353 0.7735 0.6821 0.8560 0.1977 0.7852 0.3269 0.1825 0.7356 0.8081 0.3669 0.2098 0.2959 0.5495 0.7646 0.4397 0.2722 0.0600 0.8567 0.7558 0.8450 0.6238 0.8490 0.8565 0.8555 0.8367 0.4632 0.8553 0.8491 0.4097 0.7711 0.8571 0.5156 0.6957 0.1387 0.7682 0.8172 0.8100 0.8376 0.8458 0.0991 0.8571 0.8481 0.5685 0.5424 0.6858 0.7730 0.2006 0.1225 0.8570 0.5478 0.7523 0.8445 0.8516 0.7396 0.7925 0.8558 0.8243 0.8570 0.8569 0.8266 0.7901 0.8515 0.8565 0.8358 0.8563 0.7616 0.1926 0.3646 0.8112 0.8365 0.8046 0.5461 0.8214 0.4161 0.5668 0.0506 0.1441 0.1741 0.8571 0.8549 0.6877 0.8324 0.8118 0.8571 0.8560 0.8560 0.8022 0.6668 0.5020 0.7459 0.5359 0.2543 0.2526 0.8495 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 6 6 1 6 6 8 7 6 6 6 6 6 6 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 3028.85651 6615.44907 8568.02995 0.99965 0.02637 0.00165 -0.02639 0.99954 0.01486 -0.00126 -0.01490 0.99989 1 0.02860 0.01309 0.01011 0.59585 0.27281 0.21064 52.67 79.63 100.65 146.29 166.18 179.07 189.17 257.22 292.50 366.03 369.29 385.16 404.25 423.05 436.74 463.95 478.41 480.56 505.15 531.26 537.89 563.18 588.39 614.58 630.99 678.90 711.88 754.95 786.59 860.61 884.05 957.87 985.84 1000.61 1059.81 1094.63 1129.08 1193.58 1220.69 1276.04 1324.17 1361.74 1391.11 1414.96 1444.46 1457.32 1467.60 1496.34 1507.59 1513.28 1585.21 1642.65 1645.20 1659.52 1709.69 1747.92 1778.96 1798.32 1813.94 1823.95 1856.19 1924.50 1934.06 1942.86 1964.00 1992.41 2023.90 2054.66 2077.89 2154.78 2202.24 2212.86 2223.74 2236.20 2237.11 2263.16 2282.24 2301.22 2311.87 2345.39 2347.14 2351.26 2353.39 2357.70 2358.63 2360.77 2376.38 2385.04 2397.10 2401.40 2441.71 2562.01 2600.07 2637.64 2803.86 4607.04 4607.50 4622.20 4622.49 4639.68 4660.18 4692.77 4693.66 4695.80 4708.36 4710.28 4716.42 4717.43 4722.61 4739.34 4754.98 4760.95 4822.12 4886.65 4888.03 5456.57 5603.39 0.380057 0.398106 0.399050 0.335011 -839.088950 -839.070901 -839.069957 -839.133996 2.147879D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE C[C@H]1CC(=O)N(c2cc(cc(c2O1)N)C(C)(C)C)C C62539793 RHF 6-31G(d) (6D,10F) C1 262.168128 |X|Y|Z| 38.863045 59.453463 20.555132 36.214132 11 6 7 8 9 1 1 |36.858105| |12.519494|36.858105| |8.896194|17.605670|0.500000| |7.527225|12.452554|0.247783|36.858105| |4.909709|7.523900|0.188486|12.565842|36.858105| |4.032466|5.635065|0.158938|8.022840|15.867149|73.516695| |4.277701|6.097663|0.148236|7.766731|13.965468|15.097175|53.358707| |4.599554|6.122986|0.137547|6.770240|7.810761|9.572115|18.321126|36.858105| |3.638617|4.330063|0.101617|4.791054|5.326893|7.387211|10.673881|13.751677|36.858105| |3.418248|3.777662|0.089082|3.900384|3.985373|5.772659|6.982852|7.866725|13.667303|36.858105| |3.900418|4.130157|0.095815|3.930257|3.764273|5.436586|6.208055|6.897370|7.996886|13.743116|36.858105| |5.189695|5.604177|0.124213|4.823205|4.387856|6.140371|7.017023|7.926693|6.872828|7.847152|13.669307|36.858105| |5.988100|7.952043|0.165058|6.834745|6.364098|8.165515|10.690416|13.710303|7.929131|6.798663|7.934777|13.725139|36.858105| |7.837828|13.389330|0.267120|7.804417|6.691347|8.815485|9.283454|7.950104|5.212003|4.573655|5.230043|8.026829|13.958932|73.516695| |5.468264|5.214427|0.120251|4.140279|3.624817|5.298014|5.368267|5.184054|4.573967|5.147781|7.854804|13.672993|7.921775|12.341930|53.358707| |2.714117|2.909328|0.070946|3.042110|3.134748|4.777676|5.225787|4.983923|7.514935|12.376375|7.423094|4.943866|4.388488|5.937326|5.195216|36.858105| |2.587250|2.738436|0.066828|2.989083|3.054940|4.723108|4.903781|4.380919|6.230983|7.571814|5.288248|4.005496|3.768750|5.301866|4.379454|12.361500|36.858105| |2.506355|2.584789|0.063652|2.610242|2.604308|4.033795|4.146579|3.827467|4.944376|7.450686|6.607583|4.456953|3.700179|5.235516|5.101459|12.399477|7.657737|36.858105| |2.370504|2.596705|0.065124|2.710391|2.917564|4.573092|4.932678|4.385743|6.238017|7.570699|5.274539|3.995019|3.763208|5.320135|4.359622|12.362352|7.569629|7.657793|36.858105| |3.247533|4.264561|0.111985|5.019162|7.886505|12.588789|17.792997|7.674020|6.380959|4.408630|3.779335|3.985966|5.252433|8.432807|4.341678|3.592205|3.373893|2.840416|3.677567|36.858105| |17.547839|8.843463|0.211721|6.910276|4.530467|6.966279|5.156259|3.873201|3.169102|2.959192|3.260767|4.057366|4.611815|10.066715|5.715830|2.429186|2.372657|2.249810|2.142844|2.965713|0.500000| |17.575129|8.845854|0.215493|5.490654|4.073177|6.164465|5.037020|4.008519|3.255081|3.145928|3.680390|4.922926|5.307176|12.639647|7.825759|2.534157|2.373732|2.393616|2.240015|2.929229|0.301086|0.500000| |17.571620|8.807042|0.173615|6.767106|4.566232|6.566030|5.712782|4.816801|3.948596|3.834003|4.496174|5.969758|6.340191|12.426810|8.520925|3.011371|2.885055|2.799171|2.547619|3.180859|0.300416|0.301258|0.500000| |6.717475|8.891481|0.220624|17.618679|9.071183|13.765060|7.823265|4.931890|3.826775|3.223869|3.239033|3.831849|4.947216|10.122770|4.709370|2.630945|2.637592|2.299536|2.374511|4.226399|0.200898|0.139683|0.161700|0.500000| |7.055124|8.817497|0.174416|17.561204|8.882063|10.886066|9.642098|7.153375|5.373593|4.413089|4.395875|5.225887|7.001669|11.950940|5.901113|3.402739|3.427687|2.889855|2.920201|4.676834|0.178484|0.142093|0.207510|0.301682|0.500000| |3.144677|3.716737|0.090175|4.284607|5.031443|7.353834|9.887255|9.003870|17.759282|8.870719|5.663428|4.955655|5.664872|7.511595|4.951119|6.981444|6.548904|4.505987|6.553029|6.949188|0.078521|0.078351|0.093126|0.098923|0.131445|0.500000| |3.461701|3.497651|0.083219|3.290414|3.119503|4.649363|4.939998|4.968533|5.657767|8.884818|17.758653|9.008912|5.674739|7.551459|9.909660|6.828537|4.911236|7.637523|4.892654|3.129296|0.081859|0.093271|0.111003|0.077874|0.101199|0.123888|0.500000| |4.304093|4.105194|0.098953|3.413552|3.088749|4.634302|4.610423|4.338140|4.082436|4.823869|7.378453|9.449701|5.902105|9.251507|26.000677|3.781642|3.123068|3.926436|3.199323|2.859888|0.096902|0.127361|0.134188|0.081430|0.099223|0.092387|0.221746|0.500000| |6.021731|5.812184|0.138251|4.253825|3.711745|5.474170|5.350291|4.885284|4.096805|4.315070|5.866877|9.493165|7.535766|14.360547|26.000812|3.288714|2.827097|3.181569|2.874378|3.185002|0.125196|0.190925|0.174309|0.099477|0.117558|0.092811|0.149090|0.321200|0.500000| |2.762249|2.846129|0.068593|3.111767|3.055036|4.689129|4.744569|4.262421|5.656249|6.904570|5.374772|4.135205|3.817744|5.400153|4.590478|8.744895|17.552700|6.919038|5.488332|3.140381|0.070572|0.069808|0.087557|0.076565|0.101833|0.154411|0.141363|0.090269|0.081317|0.500000| |2.260946|2.368730|0.058778|2.559110|2.621078|4.150048|4.118770|3.531367|4.685356|5.495891|4.230866|3.319071|3.118375|4.544554|3.783613|8.771735|17.537942|7.076962|6.907259|2.917946|0.058253|0.058312|0.069285|0.063957|0.079966|0.139026|0.114677|0.076287|0.068694|0.301101|0.500000| |2.607558|2.826159|0.069197|3.193762|3.367845|5.227159|5.474125|4.705680|6.814076|6.841988|4.714715|3.808792|3.810360|5.400113|4.130155|8.693783|17.575376|5.515050|6.870441|3.840313|0.066959|0.065672|0.079640|0.078318|0.101757|0.228570|0.116338|0.080222|0.075612|0.301924|0.302101|0.500000| |2.476958|2.559552|0.063584|2.517441|2.519132|3.913108|4.017699|3.705400|4.581257|6.718470|6.701649|4.587182|3.704605|5.298157|5.393234|8.712067|5.512046|17.555418|6.947498|2.770068|0.061277|0.066861|0.075989|0.061543|0.075897|0.113630|0.231698|0.119838|0.093451|0.140627|0.143073|0.122319|0.500000| |2.205321|2.268806|0.056634|2.312774|2.326130|3.669855|3.652098|3.231665|4.077767|5.461941|4.809962|3.558390|3.082384|4.506162|4.209073|8.832561|7.057730|17.556468|7.061380|2.564073|0.055838|0.058641|0.067650|0.057506|0.070581|0.108954|0.148715|0.089791|0.074865|0.171681|0.216220|0.143386|0.302401|0.500000| |2.643450|2.651226|0.064663|2.663701|2.578412|3.976653|4.005919|3.702276|4.578109|6.715845|6.715949|4.595667|3.706840|5.283770|5.416582|8.711595|6.950209|17.557911|5.512182|2.671804|0.065928|0.070006|0.083760|0.065420|0.083178|0.113597|0.233225|0.116175|0.091937|0.206634|0.174675|0.140635|0.300715|0.302418|0.500000| |2.380320|2.666706|0.067250|2.851840|3.181177|5.019943|5.514414|4.710598|6.821383|6.839263|4.703669|3.798699|3.803594|5.418915|4.112317|8.693901|6.872112|5.515071|17.574894|4.322363|0.060128|0.061897|0.070197|0.069358|0.084679|0.228748|0.115989|0.081923|0.076803|0.140196|0.170164|0.204522|0.140593|0.143442|0.122321|0.500000| |2.110010|2.273891|0.057591|2.375171|2.531432|4.045547|4.135929|3.533841|4.688170|5.495522|4.223959|3.313130|3.115207|4.556240|3.770782|8.772144|6.906229|7.078113|17.538664|3.110673|0.053645|0.055660|0.062877|0.058855|0.070946|0.139063|0.114375|0.077742|0.069584|0.140821|0.207184|0.170071|0.174608|0.216395|0.143115|0.302165|0.500000| 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