Version2.4 2021-04-29T22:54:09Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 27-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](C(=O)NC1CC1)Nc2ccc(cc2)NC(=O)C C34937360 RHF 6-31G(d) (6D,7F) C[C@@H](C(=O)NC1CC1)Nc2ccc(cc2)NC(=O)C C01[X(C14H19N3O2)] 108 C1 323 CC(=O)Nc1ccc(cc1)N[C@H](C(=O)NC1CC1)C CC(=O)Nc1ccc(cc1)N[C@H](C(=O)NC1CC1)C C[C@H](Nc1ccc(NC(C)=O)cc1)C(=O)NC2CC2 InChIKey=MLLUYAIPMJECJY-VIFPVBQESA-N InChI=1S/C14H19N3O2/c1-9(14(19)17-13-7-8-13)15-11-3-5-12(6-4-11)16-10(2)18/h3-6,9,13,15H,7-8H2,1-2H3,(H,16,18)(H,17,19)/t9-/m0/s1 InChI=1/C14H19N3O2/c1-9(14(19)17-13-7-8-13)15-11-3-5-12(6-4-11)16-10(2)18/h3-6,9,13,15H,7-8H2,1-2H3,(H,16,18)(H,17,19)/t9-/m0/s1/f/h16-17H C[C@@H](C(=O)NC1CC1)Nc2ccc(cc2)NC(=O)C C01[X(C14H19N3O2)] 108 C01 323 CC(=O)Nc1ccc(cc1)N[C@H](C(=O)NC1CC1)C CC(=O)N[C]1[CH][CH][C]([CH][CH]1)N[C@H](C(=O)NC1CC1)C C[C@H](N[C]1[CH][CH][C]([CH][CH]1)NC(C)=O)C(=O)NC2CC2 InChIKey=MLLUYAIPMJECJY-VIFPVBQESA-N InChI=1S/C14H19N3O2/c1-9(14(19)17-13-7-8-13)15-11-3-5-12(6-4-11)16-10(2)18/h3-6,9,13,15H,7-8H2,1-2H3,(H,16,18)(H,17,19)/t9-/m0/s1 InChI=1/C14H19N3O2/c1-9(14(19)17-13-7-8-13)15-11-3-5-12(6-4-11)16-10(2)18/h3-6,9,13,15H,7-8H2,1-2H3,(H,16,18)(H,17,19)/t9-/m0/s1/f/h16-17H 1346.1921583261 -854.2905322 1-A 9652.5984 70 253 323 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.53528 -20.52034 -15.59404 -15.59322 -15.55539 -11.35304 -11.34878 -11.27975 -11.27274 -11.26915 -11.26406 -11.23580 -11.23242 -11.23198 -11.22934 -11.22581 -11.22231 -11.22191 -11.21744 -1.40388 -1.38949 -1.25363 -1.24909 -1.24052 -1.13846 -1.12881 -1.04618 -1.01414 -1.00884 -0.96514 -0.90244 -0.85476 -0.84137 -0.83446 -0.81766 -0.78353 -0.76964 -0.73127 -0.72183 -0.70824 -0.67749 -0.67058 -0.65532 -0.65168 -0.62752 -0.62184 -0.60993 -0.60349 -0.58887 -0.58193 -0.57881 -0.57018 -0.56591 -0.55386 -0.54357 -0.53985 -0.52978 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372.32 431.90 442.46 502.36 563.29 568.25 596.61 642.34 659.49 702.65 722.49 733.79 772.64 824.92 842.77 940.40 966.34 994.17 1025.05 1108.40 1136.34 1186.16 1206.09 1279.44 1304.72 1313.29 1325.53 1346.13 1356.03 1377.42 1470.79 1500.83 1516.45 1549.28 1573.25 1590.36 1608.14 1615.18 1678.78 1710.46 1719.78 1737.68 1745.56 1748.83 1799.58 1808.29 1836.04 1885.51 1888.41 1889.75 1917.85 1946.74 1987.12 2019.71 2038.60 2108.90 2128.35 2173.52 2215.71 2236.01 2249.11 2260.94 2313.53 2322.05 2346.13 2349.70 2361.44 2397.95 2406.74 2435.28 2449.72 2485.66 2581.16 2633.97 2820.84 2828.18 4591.08 4626.27 4630.58 4718.36 4722.87 4743.99 4765.47 4786.32 4787.45 4799.70 4808.68 4832.07 4871.51 4879.87 4912.85 4957.75 5516.90 5571.04 5590.64 0.341982 0.360611 0.361556 0.290430 -853.948551 -853.929921 -853.928977 -854.000102 2.385544D-04 MUNgauss RevisionA2.1 retrievium 29-Apr-2021 DUDE C[C@@H](C(=O)NC1CC1)Nc2ccc(cc2)NC(=O)C C34937360 RHF 6-31G(d) (6D,10F) C1 261.147727 |X|Y|Z| 24.555200 19.719958 93.062991 35.585698 13 6 7 11 2 |36.858105| |12.397949|36.858105| |8.845397|17.508607|0.500000| |7.572449|12.429042|0.248736|36.858105| |5.652370|7.955992|0.169589|15.878504|73.516695| |6.258349|7.814315|0.202383|14.063889|15.079534|53.358707| |4.342688|5.020437|0.132916|7.813846|12.190116|18.121180|36.858105| |3.715615|3.890582|0.105023|5.146049|8.199286|10.357521|12.733521|36.858105| |3.868394|4.099749|0.104149|5.847754|10.300867|10.302169|12.782343|12.717257|36.858105| |7.733108|13.222250|0.254058|7.892839|12.729703|7.128931|3.937128|3.129774|3.399169|53.358707| |5.589765|7.671737|0.203582|5.248621|8.666585|5.471273|3.191886|2.632007|2.769137|18.662672|36.858105| |4.052361|5.131768|0.136504|4.153673|7.440012|4.481145|2.772330|2.311975|2.459519|10.780474|13.632141|36.858105| |3.284569|3.900512|0.108996|3.251494|5.749069|3.711508|2.353601|2.014538|2.105281|7.045639|7.851175|13.822965|36.858105| 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|6.378196|7.498495|0.223848|9.408818|10.903274|26.064627|9.135256|6.859548|5.894385|6.648032|3.946671|3.177634|2.687274|2.634278|3.026267|3.781115|3.040571|2.001273|3.545102|1.761410|0.147323|0.209354|0.137664|0.500000| |3.724607|4.487054|0.122580|6.641535|11.325796|12.227208|17.699071|8.618252|8.660125|5.066380|3.107803|2.767251|2.365388|2.229188|2.396689|2.814016|2.631773|1.799535|3.281568|1.588658|0.099086|0.107297|0.086766|0.195354|0.500000| |3.098501|3.271624|0.090235|4.142663|6.832472|7.650314|8.606953|17.715442|8.555537|3.709056|2.355346|2.106469|1.862673|1.802275|1.950344|2.234391|2.183432|1.496294|2.691025|1.352776|0.083733|0.095183|0.074023|0.147685|0.211940|0.500000| |3.968876|3.921049|0.106616|4.858297|7.421636|9.686656|8.613844|17.703670|8.607061|4.203191|2.609765|2.261601|1.981377|1.935043|2.139065|2.504361|2.322423|1.566786|2.786953|1.414180|0.106364|0.130598|0.091946|0.198643|0.171370|0.292661|0.500000| 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|3.781260|4.766781|0.121478|4.172787|7.969100|4.435702|2.809226|2.324403|2.529512|9.909575|8.904920|17.702018|8.987541|5.652897|4.990663|5.668277|5.653214|3.738736|7.210492|2.892315|0.103024|0.087891|0.104672|0.085029|0.078522|0.058896|0.062376|0.071748|0.066651|0.228920|0.500000| |2.818918|3.282990|0.090828|2.864823|5.183669|3.317368|2.155084|1.859129|1.952138|5.726299|5.620909|8.970479|17.804491|8.909633|5.675989|4.963712|9.548418|6.740808|14.305293|4.449175|0.075058|0.068680|0.081823|0.066229|0.060656|0.048148|0.050520|0.054803|0.051826|0.115770|0.217698|0.500000| |3.509750|3.817532|0.118709|2.989057|4.836086|3.668100|2.268382|2.013807|2.000975|5.677265|5.639968|4.989272|5.664559|8.932441|17.683956|8.960995|9.932638|4.879159|7.256952|4.029050|0.085229|0.088214|0.111861|0.078905|0.061823|0.051752|0.056925|0.056353|0.051277|0.098484|0.108119|0.124376|0.500000| 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