Version2.4 2021-04-30T08:38:12Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 26-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCS(=O)(=O)N1CCN(CC1)[C@H](C)C(=O)NC(=O)N C52114769 RHF 6-31G(d) (6D,7F) CCS(=O)(=O)N1CCN(CC1)[C@H](C)C(=O)NC(=O)N C01[X(C10H20N4O4S1)] 111 C1 329 CCS(=O)(=O)N1CCN(CC1)[C@@H](C(=O)NC(=O)N)C CCS(=O)(=O)N1CCN(CC1)[C@@H](C(=O)NC(=O)N)C CC[S](=O)(=O)N1CCN(CC1)[C@H](C)C(=O)NC(N)=O InChIKey=CXDWKQWUCWDDHX-MRVPVSSYSA-N InChI=1S/C10H20N4O4S/c1-3-19(17,18)14-6-4-13(5-7-14)8(2)9(15)12-10(11)16/h8H,3-7H2,1-2H3,(H3,11,12,15,16)/t8-/m1/s1 InChI=1/C10H20N4O4S/c1-3-19(17,18)14-6-4-13(5-7-14)8(2)9(15)12-10(11)16/h8H,3-7H2,1-2H3,(H3,11,12,15,16)/t8-/m1/s1/f/h12H,11H2 CCS(=O)(=O)N1CCN(CC1)[C@H](C)C(=O)NC(=O)N C01[X(C10H20N4O4S1)] 111 C01 329 CCS(=O)(=O)N1CCN(CC1)[C@@H](C(=O)NC(=O)N)C CCS(=O)(=O)N1CCN(CC1)[C@@H](C(=O)NC(=O)N)C CC[S](=O)(=O)N1CCN(CC1)[C@H](C)C(=O)NC(N)=O InChIKey=CXDWKQWUCWDDHX-MRVPVSSYSA-N InChI=1S/C10H20N4O4S/c1-3-19(17,18)14-6-4-13(5-7-14)8(2)9(15)12-10(11)16/h8H,3-7H2,1-2H3,(H3,11,12,15,16)/t8-/m1/s1 InChI=1/C10H20N4O4S/c1-3-19(17,18)14-6-4-13(5-7-14)8(2)9(15)12-10(11)16/h8H,3-7H2,1-2H3,(H3,11,12,15,16)/t8-/m1/s1/f/h12H,11H2 1726.0019843589 -1305.0344279 1-A 8755.8822 78 251 329 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.19410 -20.55216 -20.54234 -20.54202 -20.53978 -15.61999 -15.59697 -15.59662 -15.56796 -11.39825 -11.36821 -11.29102 -11.27263 -11.26905 -11.26785 -11.26302 -11.25415 -11.24096 -11.23330 -9.16671 -6.85309 -6.85274 -6.85135 -1.46795 -1.43593 -1.40868 -1.34200 -1.28104 -1.27112 -1.23263 -1.21280 -1.08000 -1.06456 -1.05270 -0.97431 -0.93182 -0.90625 -0.89135 -0.85662 -0.81760 -0.79201 -0.77668 -0.75836 -0.73590 -0.71465 -0.69107 -0.67697 -0.66770 -0.66508 -0.65165 -0.65099 -0.64332 -0.63963 -0.62790 -0.62404 -0.60975 -0.59808 -0.57838 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2.1003 2.4655 1.8165 3.6437 3.0298 2.9233 3.1272 2.4861 1.0752 2.7683 1.3040 1.3436 2.4040 1.5397 5.0509 1.4439 1.6912 1.3231 1.3245 1.3639 1.2895 1.2510 1.3032 1.3934 1.5642 1.0967 1.0495 1.0388 1.0836 1.0979 1.0523 1.0785 1.0834 1.1023 1.8053 1.1672 7.5635 10.7531 1.0733 1.0735 1.0674 1.0797 1.0368 1.0367 1.0987 1.0646 1.0607 1.1029 1.1029 1.1067 1.1048 1.1031 1.1059 1.0928 1.0939 1.0490 1.0782 1.1014 0.0010 0.0028 0.0040 0.0100 0.0118 0.0149 0.0152 0.0357 0.0512 0.0711 0.1126 0.0953 0.0369 0.0706 0.1400 0.1038 0.1602 0.0914 0.2448 0.2412 0.2382 0.3517 0.1313 0.4194 0.3626 0.5169 0.6958 0.4783 1.0688 0.2550 0.6311 0.6178 0.4127 0.8701 1.2450 1.1903 2.1196 2.2266 1.1990 0.5202 2.0430 0.8025 2.4132 1.7055 2.4004 1.4467 1.3689 1.7380 1.6391 1.5366 1.4554 1.1079 1.3930 1.7686 2.0997 1.6244 3.3279 2.8713 2.7824 3.0547 2.5328 1.1570 3.0558 1.4811 1.6036 2.9469 1.9536 6.4343 1.8469 2.1758 1.7418 1.7822 1.9025 1.8293 1.7986 1.8798 2.0357 2.3182 1.6701 1.6560 1.6427 1.7202 1.7608 1.6890 1.7338 1.7510 1.8030 3.0567 2.2499 17.7358 27.1545 6.3762 6.3972 6.3959 6.5067 6.3477 6.3611 6.8153 6.6100 6.5898 7.0243 7.0623 7.0886 7.0925 7.1259 7.1855 7.1561 7.1681 8.9541 9.5333 9.9614 5.2555 1.3719 4.1326 3.1438 1.9343 2.3014 1.7316 1.0876 2.4204 8.5581 0.1198 5.9421 0.0963 0.2135 2.0709 0.0757 2.4149 1.8905 7.1638 8.2276 1.8882 12.5385 64.2295 14.3700 16.4981 6.8527 0.6933 0.0806 54.0320 93.9290 39.3542 29.6333 302.2542 5.4764 20.4598 3.0748 16.6282 129.4934 54.5959 2.4865 94.8857 0.1608 6.6373 59.0110 68.5294 4.9697 13.1084 99.0324 29.4711 30.9978 3.4472 3.1760 0.8675 2.7572 9.4883 96.4707 98.7964 111.1708 429.6579 51.0234 13.2275 0.5236 5.0590 28.0780 21.4921 167.0310 43.3701 240.0705 7.8468 8.0941 4.5900 7.3089 20.6468 8.2810 10.9877 29.8194 5.0203 0.9808 1.9381 7.5766 3.9196 0.3488 1.2377 6.8507 19.2998 2.8988 0.9866 759.1925 99.8545 69.2843 523.1323 15.6175 61.5254 26.5658 45.6197 18.5966 32.7221 58.0076 9.3242 14.4956 42.2102 16.8536 4.4107 31.1094 21.6490 18.3265 6.1715 4.6378 50.0369 35.5183 46.7216 0.7588 0.3580 0.5433 0.8242 0.1536 0.3685 0.2180 0.4132 0.0642 0.1891 2.0397 0.4448 0.2012 0.3679 0.1129 0.4730 2.9715 0.2478 0.3470 1.8999 0.8700 1.8094 2.6673 1.1722 0.7828 0.5188 1.3300 1.9322 6.9491 0.6536 0.7534 2.3583 5.2761 3.2295 17.4460 6.3032 1.3838 3.8584 3.4882 0.1050 1.2830 1.8384 2.1028 2.6353 3.8986 0.4704 9.6264 2.3828 4.2025 19.4852 9.0424 4.5793 0.2782 5.5057 2.8427 3.8285 0.9487 2.2843 4.2342 2.9533 5.7933 9.8712 1.3014 8.0363 0.8267 0.5549 0.6737 3.3451 0.8711 10.6752 13.1899 1.9243 0.1836 1.7271 0.9649 2.4435 2.6269 5.0405 10.9071 15.7882 17.5173 23.5453 2.4810 9.4417 5.3612 11.1052 5.9838 3.4946 4.6570 2.3767 10.0422 7.4941 106.3908 16.9860 51.8943 98.5229 111.0052 52.5611 77.7202 87.5517 76.6603 79.1438 73.9873 39.5419 61.5552 14.3934 40.7141 65.0550 91.3783 33.7266 59.9036 0.7497 0.7486 0.7498 0.7500 0.6231 0.6453 0.7492 0.6754 0.5632 0.7497 0.1923 0.7493 0.6909 0.3246 0.3328 0.6515 0.1774 0.7071 0.5812 0.5027 0.6041 0.5290 0.7178 0.4213 0.7493 0.6043 0.7383 0.7321 0.3804 0.7319 0.4805 0.1086 0.7462 0.1158 0.0605 0.0462 0.1430 0.7491 0.3018 0.7324 0.4579 0.7417 0.7494 0.1642 0.2741 0.1962 0.5752 0.4122 0.7166 0.3448 0.7482 0.7430 0.5610 0.3565 0.1459 0.2851 0.4660 0.4153 0.0356 0.4830 0.5760 0.7466 0.7497 0.7499 0.7311 0.7055 0.7411 0.7498 0.7153 0.7468 0.6985 0.7499 0.7466 0.7489 0.6988 0.4317 0.3822 0.1198 0.6883 0.7482 0.7500 0.7500 0.7373 0.7177 0.7458 0.7350 0.7497 0.7363 0.7441 0.7500 0.1646 0.5190 0.2109 0.3989 0.1778 0.0371 0.0583 0.7114 0.0223 0.1047 0.7162 0.7307 0.7457 0.3811 0.6840 0.7498 0.6449 0.2144 0.1287 0.1546 0.7108 0.8569 0.8563 0.8570 0.8571 0.7678 0.7844 0.8566 0.8062 0.7206 0.8569 0.3225 0.8567 0.8172 0.4901 0.4993 0.7890 0.3013 0.8284 0.7352 0.6690 0.7532 0.6919 0.8357 0.5928 0.8567 0.7534 0.8495 0.8454 0.5511 0.8452 0.6491 0.1959 0.8547 0.2075 0.1140 0.0883 0.2502 0.8566 0.4636 0.8455 0.6281 0.8517 0.8568 0.2821 0.4303 0.3280 0.7303 0.5838 0.8349 0.5128 0.8560 0.8525 0.7188 0.5256 0.2547 0.4437 0.6358 0.5868 0.0688 0.6514 0.7309 0.8549 0.8569 0.8571 0.8447 0.8273 0.8513 0.8570 0.8340 0.8551 0.8225 0.8571 0.8549 0.8564 0.8227 0.6031 0.5530 0.2139 0.8154 0.8560 0.8571 0.8571 0.8488 0.8357 0.8544 0.8473 0.8569 0.8481 0.8533 0.8571 0.2827 0.6834 0.3484 0.5703 0.3020 0.0715 0.1101 0.8314 0.0436 0.1895 0.8347 0.8444 0.8543 0.5519 0.8124 0.8570 0.7841 0.3532 0.2280 0.2678 0.8309 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 6 6 16 8 8 7 6 6 7 6 6 6 1 6 6 8 7 6 8 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 31.97207 15.99491 15.99491 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 15.99491 14.00307 12.00000 15.99491 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 1.00783 1754.8193 14584.2844 14897.9558 1.00000 -0.00222 0.00124 0.00231 0.99728 -0.07373 -0.00107 0.07373 0.99728 1 0.04936 0.00594 0.00581 1.02845 0.12375 0.12114 24.85 41.63 50.57 78.29 115.88 119.00 137.47 160.08 218.75 226.66 264.05 296.83 332.27 361.74 394.68 402.80 404.34 427.59 477.54 516.81 530.15 573.82 618.03 660.86 667.61 695.50 741.88 757.83 799.51 819.59 840.37 920.98 935.36 1017.28 1097.08 1155.31 1162.70 1204.76 1221.01 1241.61 1253.51 1361.44 1437.51 1484.19 1497.60 1498.75 1520.99 1530.49 1628.16 1677.60 1687.33 1692.27 1705.66 1720.08 1729.80 1772.54 1791.35 1824.73 1828.71 1852.58 1891.94 1944.49 1969.34 1997.65 2047.80 2075.32 2111.39 2115.59 2119.90 2126.05 2150.69 2174.35 2213.76 2232.53 2247.47 2251.20 2265.58 2281.89 2313.06 2354.58 2357.09 2361.70 2373.83 2374.67 2376.55 2382.94 2397.22 2439.01 2602.46 2870.34 2978.67 4568.62 4575.63 4588.37 4601.43 4637.95 4643.14 4668.43 4670.67 4672.16 4730.33 4743.30 4743.88 4749.32 4764.13 4777.92 4796.69 4798.22 5476.43 5573.70 5637.12 0.351555 0.370844 0.371788 0.301490 -1304.682873 -1304.663584 -1304.662640 -1304.732938 2.357806D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE CCS(=O)(=O)N1CCN(CC1)[C@H](C)C(=O)NC(=O)N C52114769 RHF 6-31G(d) (6D,10F) C1 292.120527 |X|Y|Z| 26.296069 22.593479 86.912767 37.237956 6 6 7 4 2 |36.858105| |12.466778|36.858105| |6.951377|10.676835|388.023441| |6.044029|7.334115|94.612774|73.516695| |6.047703|7.336017|94.653767|13.615571|73.516695| |4.643066|6.944856|82.785161|13.700077|13.692206|53.358707| |3.971648|5.591545|50.678257|11.626119|8.856570|17.761086|36.858105| |3.040916|3.930935|34.508666|8.146736|7.028173|10.683190|12.518176|36.858105| |2.842841|3.660603|30.501051|6.687042|6.686160|9.241730|7.814468|13.112048|53.358707| |3.041844|3.932241|34.489959|7.020782|8.144358|10.662624|6.638615|7.953018|17.777733|36.858105| |3.975903|5.604791|50.609711|8.848323|11.572562|17.734020|7.753449|6.665340|10.668064|12.515177|36.858105| |2.340771|2.871802|23.072996|5.275865|5.254919|6.122029|5.100502|7.833795|17.925719|7.624784|5.051120|36.858105| |2.264637|2.759333|21.555710|5.059676|4.805643|5.541872|4.940142|7.387413|12.779983|5.658593|4.303620|17.519112|0.500000| |2.161412|2.608222|20.122475|4.511872|4.747991|5.052151|3.911135|5.021845|10.446513|6.305935|4.461130|12.407822|0.249019|36.858105| |2.114662|2.518143|20.847253|4.917260|4.878266|5.261790|4.215400|6.245965|10.316788|6.002097|4.138747|12.397982|0.247694|7.633418|36.858105| |2.154303|2.547438|21.828564|5.139636|5.242505|5.455054|4.118069|5.798886|9.020628|6.272942|4.281872|7.937269|0.166168|5.856719|16.057544|73.516695| |1.865703|2.175408|17.511045|4.230246|4.095914|4.204339|3.428698|4.716624|7.063105|4.210794|3.215690|7.794945|0.210814|6.037113|13.715357|14.903750|53.358707| |1.672876|1.910984|15.358063|3.752996|3.658567|3.549062|2.814134|3.627159|5.231280|3.381162|2.691996|5.038340|0.135526|4.417464|7.657814|11.703361|18.553709|36.858105| |1.631216|1.849316|14.995586|3.649303|3.642149|3.420587|2.628066|3.299754|4.790271|3.280030|2.617540|4.370617|0.112026|3.993132|6.533396|11.794207|11.313727|16.067019|73.516695| |1.542490|1.743974|13.758505|3.403951|3.256529|3.112891|2.501321|3.120431|4.370627|2.804102|2.325804|4.054038|0.116708|3.654101|5.258224|8.083752|11.313130|13.850018|14.994563|53.358707| |17.599938|8.802389|45.921497|11.937478|9.613570|5.883736|3.861507|2.967146|3.667690|2.826728|3.559945|2.241652|0.060745|2.042702|2.054379|3.727651|2.487139|1.647340|2.852797|2.077941|0.500000| |17.570791|8.876583|36.670060|8.205231|8.208441|5.308857|3.493695|2.747539|3.553902|2.748799|3.499320|2.188418|0.059371|2.051402|1.964634|3.519601|2.385453|1.574379|2.720894|1.990596|0.300892|0.500000| |17.600480|8.803188|45.924638|9.606911|11.946942|5.884096|3.557931|2.827127|3.668252|2.968874|3.862897|2.238456|0.059425|2.090047|2.048304|3.755465|2.453622|1.629312|2.850733|2.036242|0.300748|0.300901|0.500000| |8.782632|17.588508|57.836083|9.724637|12.169068|8.939776|5.137394|3.813096|5.139751|4.185325|6.232545|2.959259|0.078049|2.764776|2.550235|4.567780|2.981320|1.917637|3.306317|2.372019|0.172613|0.211738|0.210874|0.500000| |8.781990|17.587319|57.829943|12.169293|9.725724|8.939322|6.209461|4.180315|5.138625|3.812734|5.154166|2.966855|0.081126|2.657922|2.562113|4.518081|3.042238|1.947314|3.309621|2.438829|0.210829|0.211732|0.172613|0.300378|0.500000| |4.042092|5.814161|43.182514|9.678959|7.789252|12.300449|17.489163|8.897947|9.541810|5.747161|6.869816|4.839009|0.136261|3.895620|3.808016|6.381953|4.355252|2.624518|4.318831|3.232977|0.106996|0.102338|0.097994|0.152926|0.196333|0.500000| |4.020004|5.351680|49.515087|14.024093|8.430410|12.487540|17.662263|8.875956|7.694021|4.994524|5.656207|4.186472|0.115910|3.277734|3.707447|6.537310|4.270944|2.645608|4.404412|3.254141|0.114176|0.097143|0.098669|0.127872|0.168760|0.299497|0.500000| |2.765017|3.471733|28.505688|7.044669|5.859093|7.728657|8.957268|17.547941|12.480000|5.715626|4.975253|7.434749|0.236135|4.788620|5.940393|9.085997|6.723599|3.735103|5.824782|4.521888|0.075847|0.070769|0.070750|0.093036|0.105683|0.220172|0.212310|0.500000| |2.873247|3.583841|33.258013|8.210637|7.030682|9.510370|8.888477|17.497167|12.238943|7.106907|5.811288|6.675485|0.167903|4.448526|6.560142|12.034765|6.643166|3.872380|6.388946|4.439802|0.079108|0.071353|0.075512|0.095185|0.102726|0.174379|0.218694|0.300521|0.500000| |2.769281|3.477638|28.535682|5.860846|7.053081|7.730182|4.961133|5.715447|12.420900|17.618195|8.979343|7.112297|0.145746|7.321526|5.579348|10.121565|5.512214|3.301959|5.760582|3.728941|0.070823|0.070882|0.075986|0.105958|0.093144|0.128924|0.109425|0.127579|0.144150|0.500000| |2.877431|3.590183|33.300150|7.029113|8.226506|9.520884|5.811556|7.114025|12.226719|17.572349|8.888053|6.534830|0.137372|5.314571|6.256765|13.480163|5.853143|3.561030|6.333155|3.932612|0.075573|0.071459|0.079253|0.103011|0.095288|0.132887|0.131436|0.144173|0.211339|0.301721|0.500000| |4.034436|5.383328|49.513030|8.416953|13.948346|12.487040|5.658612|5.004287|7.705712|8.888111|17.660563|4.136056|0.098520|3.842751|3.615924|6.884592|3.906167|2.477525|4.373901|2.918728|0.098869|0.097559|0.114507|0.170426|0.128576|0.141080|0.127778|0.109571|0.131251|0.213485|0.218401|0.500000| |4.045300|5.828020|43.126541|7.794186|9.619089|12.298769|6.879135|5.780912|9.581958|8.878775|17.489044|4.798649|0.117951|4.493661|3.749630|6.591120|4.102557|2.518582|4.304588|3.013387|0.098091|0.102498|0.106899|0.196689|0.153792|0.200249|0.141104|0.129656|0.133095|0.219593|0.174244|0.299405|0.500000| |1.936230|2.289623|17.459950|4.000822|4.131995|4.221412|3.311780|4.170411|7.624188|4.682632|3.564724|8.787556|0.220156|17.566604|6.870477|9.185991|8.828419|4.820266|7.513897|5.557746|0.051234|0.051426|0.052021|0.066797|0.065157|0.092207|0.079749|0.116134|0.105663|0.144719|0.116604|0.087639|0.099969|0.500000| |2.133136|2.551909|19.967505|4.422717|4.860977|4.942203|3.615887|4.482838|9.018461|6.594856|4.525659|8.718882|0.173969|17.597103|7.020724|10.888150|7.318308|4.238821|7.232139|4.660943|0.055760|0.055982|0.058122|0.075726|0.070710|0.097719|0.084948|0.113770|0.115706|0.239929|0.161186|0.112978|0.123057|0.302881|0.500000| |2.269720|2.765866|20.598116|4.548853|4.819752|5.143254|3.978338|4.782504|9.805138|6.019656|4.645873|8.849369|0.212048|17.586429|5.539689|8.111186|6.302922|3.571096|5.793633|4.215145|0.058945|0.060433|0.060588|0.082919|0.078850|0.115391|0.091343|0.127466|0.112939|0.197749|0.132983|0.109657|0.139366|0.300866|0.300181|0.500000| |1.835768|2.141532|16.851254|4.077257|3.897683|4.023330|3.357648|4.537337|6.779235|3.895472|3.067147|7.596944|0.242723|6.124808|9.316490|10.844784|26.055930|9.347717|10.911846|10.821298|0.049912|0.048283|0.048928|0.059991|0.061838|0.089627|0.085315|0.139200|0.123642|0.104970|0.105976|0.075353|0.081963|0.195916|0.141078|0.134869|0.500000| |1.569875|1.777109|13.958514|3.487428|3.261572|3.157355|2.592338|3.240605|4.409297|2.760576|2.321008|4.039285|0.121764|3.524693|4.993761|7.525516|10.422276|9.328812|11.026175|26.017373|0.043342|0.041396|0.042021|0.049033|0.051174|0.068707|0.069453|0.098868|0.093350|0.073843|0.078140|0.058911|0.061666|0.108090|0.089484|0.084654|0.226907|0.500000| 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