Version2.4 2021-04-30T06:52:38Z 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 Cc1ccc(c(c1)C)[C@@](c2ccccc2)(C(=O)N)N C37514953 RHF 6-31G(d) (6D,7F) Cc1ccc(c(c1)C)[C@@](c2ccccc2)(C(=O)N)N C01[X(C16H18N2O1)] 105 C1 321 Cc1ccc(c(c1)C)[C@@](c1ccccc1)(C(=O)N)N Cc1ccc(c(c1)C)[C@@](c1ccccc1)(C(=O)N)N Cc1ccc(c(C)c1)[C@](N)(C(N)=O)c2ccccc2 InChIKey=JQRBOABIPSHXMY-INIZCTEOSA-N InChI=1S/C16H18N2O/c1-11-8-9-14(12(2)10-11)16(18,15(17)19)13-6-4-3-5-7-13/h3-10H,18H2,1-2H3,(H2,17,19)/t16-/m0/s1 InChI=1/C16H18N2O/c1-11-8-9-14(12(2)10-11)16(18,15(17)19)13-6-4-3-5-7-13/h3-10H,18H2,1-2H3,(H2,17,19)/t16-/m0/s1/f/h17H2 Cc1ccc(c(c1)C)[C@@](c2ccccc2)(C(=O)N)N C01[X(C16H18N2O1)] 105 C01 321 Cc1ccc(c(c1)C)[C@@](c1ccccc1)(C(=O)N)N O=[C]([NH2])[C@@]([C]1[CH][CH][C]([CH][C]1C)C)([C]1[CH][CH][CH][CH][CH]1)N C[C]1[CH][CH][C]([C](C)[CH]1)[C@@](N)([C]2[CH][CH][CH][CH][CH]2)C(N)=O InChIKey=JQRBOABIPSHXMY-INIZCTEOSA-N InChI=1S/C16H18N2O/c1-11-8-9-14(12(2)10-11)16(18,15(17)19)13-6-4-3-5-7-13/h3-10H,18H2,1-2H3,(H2,17,19)/t16-/m0/s1 InChI=1/C16H18N2O/c1-11-8-9-14(12(2)10-11)16(18,15(17)19)13-6-4-3-5-7-13/h3-10H,18H2,1-2H3,(H2,17,19)/t16-/m0/s1/f/h17H2 1428.4611679372 -800.146401 1-A 4964.2237 68 253 321 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.51477 -15.57109 -15.55889 -11.34273 -11.29095 -11.24181 -11.24073 -11.23685 -11.23430 -11.22885 -11.22774 -11.22709 -11.22585 -11.22316 -11.22128 -11.22067 -11.22013 -11.21901 -11.21732 -1.38642 -1.23116 -1.19398 -1.15218 -1.14712 -1.05896 -1.03779 -1.02280 -1.01068 -0.95524 -0.93739 -0.90442 -0.82733 -0.82249 -0.80894 -0.78588 -0.76039 -0.73092 -0.70544 -0.67408 -0.66454 -0.65386 -0.64107 -0.62499 -0.61942 -0.61148 -0.58833 -0.58562 -0.58332 -0.57612 -0.57114 -0.56409 -0.55825 -0.54998 -0.53821 -0.52783 -0.49845 -0.48916 -0.48724 -0.48498 -0.47668 -0.46824 -0.43005 -0.40246 -0.39748 -0.33029 -0.32460 -0.32151 -0.31115 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.13683 0.14200 0.14353 0.15679 0.22385 0.22818 0.24884 0.24931 0.26095 0.27623 0.28490 0.29324 0.29567 0.31013 0.31409 0.32391 0.32601 0.33137 0.33669 0.34157 0.34748 0.35866 0.36738 0.37710 0.38628 0.41447 0.42071 0.43093 0.43977 0.46470 0.46627 0.48632 0.50096 0.50933 0.52929 0.54273 0.56239 0.57112 0.57482 0.58681 0.62153 0.65227 0.70487 0.70900 0.73071 0.73301 0.74280 0.74813 0.75751 0.77579 0.78667 0.79486 0.80032 0.80469 0.81127 0.82021 0.82207 0.83872 0.84107 0.84285 0.84965 0.85445 0.85798 0.86864 0.88322 0.88995 0.90656 0.91468 0.92613 0.94122 0.94277 0.95459 0.97121 0.98391 0.99218 0.99651 1.00858 1.02189 1.03223 1.03543 1.04865 1.06911 1.08392 1.09907 1.10700 1.11762 1.12040 1.12238 1.12942 1.13970 1.14138 1.15534 1.15835 1.17175 1.17863 1.18549 1.19053 1.19596 1.20015 1.21249 1.21545 1.22749 1.23344 1.24046 1.24831 1.27831 1.28470 1.29506 1.31989 1.32426 1.32817 1.34296 1.37047 1.37251 1.38347 1.40369 1.41860 1.43488 1.44237 1.44664 1.45838 1.46298 1.48234 1.49455 1.52215 1.53667 1.54622 1.58485 1.60256 1.62315 1.64636 1.66683 1.67785 1.69241 1.70366 1.70960 1.71885 1.74271 1.76293 1.77491 1.78279 1.78523 1.78776 1.79782 1.80486 1.82344 1.89539 1.94086 1.95545 1.98075 2.03509 2.05178 2.05698 2.07710 2.10375 2.12978 2.14205 2.15283 2.16021 2.17146 2.18722 2.19548 2.20625 2.20911 2.22880 2.24033 2.25186 2.26005 2.28396 2.30558 2.31954 2.33551 2.36862 2.37078 2.38708 2.40849 2.41917 2.43277 2.46536 2.47043 2.47618 2.48418 2.49311 2.51578 2.52427 2.52990 2.53734 2.54042 2.58394 2.58943 2.60674 2.62373 2.62971 2.64830 2.65191 2.65533 2.67532 2.68355 2.70268 2.71547 2.73128 2.74604 2.75510 2.79753 2.84565 2.85909 2.86542 2.91440 2.95163 2.95553 2.99500 3.01119 3.02083 3.02602 3.03648 3.05228 3.08730 3.11737 3.14406 3.15068 3.17128 3.18823 3.20092 3.22317 3.25181 3.26645 3.32534 3.36060 3.41617 3.46887 3.51619 3.55442 3.82728 3.83683 4.26377 4.35592 4.53747 4.54903 4.55256 4.57237 4.60419 4.63471 4.67961 4.70707 4.73485 4.77531 4.81288 4.85743 4.90191 4.92456 5.13753 5.18423 5.31233 12.19006 -0.2468 -0.8729 3.3179 3.4397 |XX|YY|ZZ|XY|XZ|YZ| -102.2531 -106.3693 -112.1677 1.2312 4.2866 6.3706 |XX|YY|ZZ|XY|XZ|YZ| 4.6770 0.5607 -5.2377 1.2312 4.2866 6.3706 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 3.5071 43.9062 16.9941 19.2415 -5.2567 -1.1892 0.3999 -8.1007 6.8339 17.9404 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -4086.5876 -1456.8553 -817.2612 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0.3039 0.2624 0.2612 0.3626 0.2984 0.3282 0.8291 0.8057 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 14.00307 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 2966.24719 6397.22628 7469.01258 0.99995 0.00688 0.00785 -0.00692 0.99996 0.00612 -0.00781 -0.00617 0.99995 1 0.02920 0.01354 0.01160 0.60843 0.28211 0.24163 43.34 66.00 74.53 99.44 105.42 145.48 234.87 259.92 284.24 319.37 373.99 392.28 411.13 426.39 466.77 495.09 563.84 589.30 643.38 663.03 717.41 725.55 744.79 794.35 844.36 850.44 873.42 949.35 969.34 976.95 1010.68 1038.72 1119.79 1130.69 1167.08 1185.65 1235.87 1343.43 1379.32 1391.16 1415.43 1436.02 1469.25 1513.21 1567.98 1570.85 1578.54 1582.03 1594.55 1607.12 1620.31 1629.38 1678.93 1687.77 1707.77 1724.14 1750.94 1757.84 1792.40 1807.89 1844.59 1884.76 1890.20 1918.42 1927.73 1959.95 2032.71 2097.70 2130.81 2155.44 2245.56 2255.23 2262.81 2320.54 2348.43 2359.77 2360.26 2381.97 2401.06 2414.02 2541.19 2544.04 2563.51 2600.98 2619.20 2645.36 2808.66 4602.41 4607.57 4682.20 4701.92 4720.21 4787.86 4807.36 4827.17 4833.64 4845.09 4866.90 4892.25 4906.68 4960.00 5388.44 5511.21 5534.92 5700.40 0.332974 0.349688 0.350633 0.287738 -799.813427 -799.796713 -799.795768 -799.858663 2.109509D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE Cc1ccc(c(c1)C)[C@@](c2ccccc2)(C(=O)N)N C37514953 RHF 6-31G(d) (6D,10F) C1 254.141913 |X|Y|Z| 55.810541 34.794710 25.272577 36.612243 13 6 13 |36.858105| |12.614345|36.858105| |7.534041|13.811814|36.858105| |5.008921|7.921314|13.727855|36.858105| |4.384709|6.720269|7.832511|13.714714|36.858105| |4.990020|7.798510|6.846395|7.957488|13.489679|36.858105| |7.556020|13.703165|8.056136|6.989994|7.898206|13.740142|36.858105| |3.828508|5.035235|4.435241|4.975147|7.335048|12.548392|7.724164|36.858105| |3.231942|4.345114|4.944074|7.436036|12.281362|7.372606|4.953114|6.174331|36.858105| |2.843376|3.640816|3.914798|5.189314|7.374909|5.946448|4.227224|5.890350|12.358684|36.858105| |2.396939|2.937540|3.080226|3.833019|4.997667|4.466040|3.387487|4.921642|7.464892|13.708992|36.858105| |2.149728|2.555359|2.635118|3.134368|3.852309|3.624320|2.910572|4.050341|4.971418|7.892793|13.725301|36.858105| |2.187062|2.577458|2.644728|3.086790|3.690986|3.520705|2.907529|3.819350|4.394942|6.818722|7.929970|13.783195|36.858105| |2.507528|3.010935|3.117696|3.676703|4.395666|4.117303|3.382902|4.213005|4.983902|7.903500|6.896888|7.969398|13.735696|36.858105| |2.925714|3.697011|3.940505|4.976325|6.386642|5.497693|4.204236|5.217791|7.484749|13.686082|7.964397|6.890363|7.926201|13.778654|36.858105| |2.873388|3.690340|4.484113|6.646847|7.397959|4.880786|3.824389|4.122170|12.251918|7.863913|5.844090|4.299728|3.895417|4.364482|5.995736|36.858105| |2.870304|3.629219|4.542337|6.529838|6.323184|4.356913|3.608169|3.617203|7.895491|6.525526|4.881511|3.930936|3.806174|4.465460|6.027976|15.873611|73.516695| |2.509689|3.100545|3.657500|4.918129|5.277001|3.916069|3.195784|3.501632|7.735633|5.676421|5.058679|3.830882|3.346862|3.515794|4.385282|14.125086|15.155153|53.358707| |2.922555|3.767008|4.063594|5.404454|7.673355|6.153513|4.366620|6.015781|12.970967|7.738823|6.791505|4.556671|3.781532|3.924476|5.091470|7.787609|9.463460|9.956281|53.358707| |17.537249|8.845159|5.955835|4.333894|3.943304|4.547047|6.605543|3.651766|2.992222|2.738534|2.321747|2.121304|2.195607|2.534938|2.898956|2.662451|4.790144|3.152716|3.649032|0.500000| |17.547514|8.836928|5.799898|4.265828|3.933095|4.612416|6.814996|3.741479|2.995886|2.638026|2.272639|2.040945|2.052276|2.306418|2.656919|2.641684|4.597956|3.212179|3.832428|0.302269|0.500000| |17.578711|8.842818|7.206940|4.730576|3.923182|4.147026|5.576223|3.241561|2.987670|2.615715|2.220252|1.997683|2.031387|2.319170|2.688570|2.764858|4.988635|3.323450|3.678771|0.301842|0.301634|0.500000| |6.937140|8.922987|17.704126|8.950432|5.616571|4.937569|5.683469|3.546775|4.062197|3.324269|2.695922|2.350227|2.370793|2.764665|3.379984|3.968127|7.407837|4.560875|4.676037|0.154410|0.148402|0.219132|0.500000| |4.108781|5.679614|9.032567|17.817762|8.924338|5.648426|5.021434|4.036301|6.910985|4.906926|3.709186|3.049309|2.993985|3.530426|4.687218|7.811612|15.046793|7.716973|6.877252|0.101036|0.098967|0.113358|0.219940|0.500000| |7.057622|8.955118|5.703714|5.009778|5.634219|8.985623|17.683778|7.331868|4.052023|3.662771|3.074865|2.716568|2.725536|3.104012|3.672961|3.200249|5.381934|3.754175|5.115275|0.185910|0.197815|0.141316|0.124680|0.108637|0.500000| |3.508450|4.447775|3.986788|4.437285|6.175892|8.810563|6.312510|17.516804|5.632070|5.068633|4.567439|3.725484|3.378458|3.559597|4.268226|3.889266|5.916343|4.733333|8.730030|0.091020|0.098553|0.083920|0.090743|0.102957|0.171882|0.500000| |3.907006|4.843354|4.030765|4.212059|5.541833|8.886402|7.469415|17.586652|4.643544|4.652236|4.054490|3.575699|3.505094|3.860013|4.482253|3.392296|5.498317|3.990444|6.103880|0.107132|0.107811|0.090030|0.091541|0.096394|0.235424|0.303764|0.500000| |3.268231|4.176276|3.901990|4.551519|6.702420|8.723103|5.726778|17.645885|6.679264|7.561993|6.436044|5.203121|4.803534|5.210317|6.443789|4.360244|6.768378|4.987506|8.565789|0.088239|0.087380|0.079061|0.089041|0.107272|0.149309|0.301523|0.303644|0.500000| |2.281396|2.772216|2.907312|3.591253|4.601982|4.132103|3.176849|4.598356|6.928589|8.903691|17.750139|8.946918|5.656025|4.967215|5.653695|5.618150|7.937465|7.361376|10.606929|0.060705|0.060884|0.058996|0.071210|0.097349|0.080636|0.127064|0.104734|0.157930|0.500000| |1.937249|2.261276|2.317271|2.702706|3.238955|3.097911|2.554006|3.497444|4.066059|5.631684|8.926312|17.710600|8.918027|5.654575|4.960547|3.640103|5.913977|4.655045|5.419715|0.053086|0.051610|0.050253|0.058094|0.073495|0.067216|0.092566|0.087530|0.120287|0.216672|0.500000| |1.987126|2.289391|2.329424|2.649106|3.071329|2.985068|2.551280|3.240871|3.521316|4.923528|5.638546|8.912629|17.714154|8.897331|5.639433|3.218108|5.676405|3.877227|4.264201|0.055862|0.052050|0.051520|0.058825|0.071725|0.067559|0.080962|0.085210|0.109229|0.124320|0.214538|0.500000| |2.466647|2.895053|2.974681|3.382425|3.847951|3.682858|3.182333|3.686202|4.076188|5.636153|4.964248|5.657729|8.906813|17.714714|8.947606|3.709119|7.003022|4.135780|4.462347|0.070516|0.062587|0.063657|0.074441|0.090483|0.082147|0.086810|0.097602|0.120437|0.107763|0.124172|0.214407|0.500000| |3.333503|4.309657|4.709499|5.970727|7.174003|5.968702|4.741195|5.057693|6.977702|8.914504|5.659653|4.964552|5.649369|8.949352|17.760191|5.878938|11.404844|5.699255|6.317467|0.092221|0.081772|0.085101|0.110863|0.153286|0.111401|0.113336|0.123517|0.158343|0.124208|0.107713|0.124232|0.216544|0.500000| |2.405025|2.948167|3.354575|4.362040|4.935870|3.860491|3.118139|3.612696|7.363672|5.541035|5.347517|3.952350|3.318511|3.368207|4.107755|9.375765|10.917381|26.097107|11.935956|0.061681|0.063818|0.064383|0.084565|0.130926|0.075917|0.102934|0.083279|0.105566|0.173324|0.100148|0.078643|0.080180|0.105909|0.500000| |2.296763|2.767718|3.265658|4.204737|4.278542|3.303729|2.795384|2.978323|5.669811|4.662916|4.302964|3.464033|3.090622|3.223802|3.861470|9.530045|13.879664|26.043856|7.220862|0.059296|0.059920|0.062891|0.085696|0.138035|0.067898|0.081808|0.071100|0.086503|0.125658|0.087534|0.074542|0.078969|0.103561|0.308505|0.500000| |3.102902|4.014556|4.366768|5.711006|7.497883|6.099248|4.546255|5.568606|9.366057|5.727042|5.008860|3.678931|3.179480|3.340830|4.236162|6.800012|8.671776|9.222569|25.861144|0.077259|0.083981|0.080136|0.102564|0.146922|0.107653|0.172645|0.118512|0.147768|0.154760|0.091537|0.075124|0.080123|0.113120|0.219318|0.140074|0.500000| |2.886945|3.672292|3.752405|4.702015|6.769858|6.417709|4.474720|7.409930|9.300644|7.348422|7.015912|4.789080|3.910881|3.963405|4.970042|5.748603|7.734957|7.278912|25.952647|0.074376|0.078370|0.072919|0.087773|0.117865|0.110717|0.237843|0.146643|0.222026|0.225943|0.117340|0.090191|0.091644|0.123101|0.173194|0.116696|0.329162|0.500000| 799.270996 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