Version2.4 2021-04-30T12:13:17Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 11-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CSCC[C@H](C(=O)NCc1cc(cs1)Br)NC(=O)N C46257188 RHF 6-31G(d) (6D,7F) CSCC[C@H](C(=O)NCc1cc(cs1)Br)NC(=O)N C01[X(C11H16Br1N3O2S2)] 99 C1 340 CSCC[C@H](C(=O)NCc1cc(cs1)Br)NC(=O)N CSCC[C@H](C(=O)NCc1cc(cs1)Br)NC(=O)N CSCC[C@@H](NC(N)=O)C(=O)NCc1scc(Br)c1 InChIKey=ICNVKVGKSRVKJM-SECBINFHSA-N InChI=1S/C11H16BrN3O2S2/c1-18-3-2-9(15-11(13)17)10(16)14-5-8-4-7(12)6-19-8/h4,6,9H,2-3,5H2,1H3,(H,14,16)(H3,13,15,17)/t9-/m1/s1 InChI=1/C11H16BrN3O2S2/c1-18-3-2-9(15-11(13)17)10(16)14-5-8-4-7(12)6-19-8/h4,6,9H,2-3,5H2,1H3,(H,14,16)(H3,13,15,17)/t9-/m1/s1/f/h14-15H,13H2 CSCC[C@H](C(=O)NCc1cc(cs1)Br)NC(=O)N C01[X(C11H16Br1N3O2S2)] 99 C01 340 CSCC[C@H](C(=O)NCc1cc(cs1)Br)NC(=O)N CSCC[C@H](C(=O)NC[C]1SC=[C]([CH]=1)Br)NC(=O)N CSCC[C@@H](NC(N)=O)C(=O)NCc1scc(Br)c1 InChIKey=ICNVKVGKSRVKJM-SECBINFHSA-N InChI=1S/C11H16BrN3O2S2/c1-18-3-2-9(15-11(13)17)10(16)14-5-8-4-7(12)6-19-8/h4,6,9H,2-3,5H2,1H3,(H,14,16)(H3,13,15,17)/t9-/m1/s1 InChI=1/C11H16BrN3O2S2/c1-18-3-2-9(15-11(13)17)10(16)14-5-8-4-7(12)6-19-8/h4,6,9H,2-3,5H2,1H3,(H,14,16)(H3,13,15,17)/t9-/m1/s1/f/h14-15H,13H2 2040.4376172371 -4103.8759798 1-A 12378.1346 93 247 340 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.06792 -91.97704 -91.93031 -64.47957 -58.61906 -58.61719 -58.61711 -20.52887 -20.52144 -15.59648 -15.58855 -15.58401 -11.37876 -11.35537 -11.29649 -11.29167 -11.28446 -11.27871 -11.27166 -11.25614 -11.25025 -11.24973 -11.23964 -9.72800 -8.98703 -8.94076 -7.47739 -7.46841 -7.46832 -6.66949 -6.66853 -6.66684 -6.62376 -6.62236 -6.62025 -3.21636 -3.21199 -3.21194 -3.20153 -3.20153 -1.41139 -1.39702 -1.25256 -1.25029 -1.20598 -1.19476 -1.09448 -1.06720 -1.03709 -1.01944 -0.97813 -0.95448 -0.91921 -0.87184 -0.82421 -0.80360 -0.78582 -0.76908 -0.75849 -0.75010 -0.72735 -0.70152 -0.67234 -0.66062 -0.65502 -0.62976 -0.61723 -0.61061 -0.59688 -0.59344 -0.58777 -0.58420 -0.58011 -0.56912 -0.55646 -0.53883 -0.53614 -0.52314 -0.51386 -0.50584 -0.48933 -0.47393 -0.44671 -0.44008 -0.43624 -0.42653 -0.42098 -0.41228 -0.40448 -0.39816 -0.34848 -0.33463 -0.32579 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.11980 0.16455 0.17760 0.18921 0.19285 0.20763 0.21778 0.22673 0.23820 0.24504 0.25041 0.25255 0.26166 0.27077 0.27751 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1.1954 9.6520 7.1504 1.0720 1.0313 1.0731 1.0768 1.0714 1.0978 1.1064 1.1046 1.0988 1.0951 1.0956 1.0966 1.0490 1.0769 1.0784 1.1031 0.0004 0.0020 0.0021 0.0033 0.0047 0.0089 0.0139 0.0223 0.0166 0.0299 0.0850 0.0704 0.0818 0.0248 0.0897 0.1488 0.2046 0.2103 0.2238 0.0928 0.2030 0.5478 0.3091 0.3735 0.4046 0.2637 0.2370 0.3531 0.4057 0.6211 0.4113 0.9476 1.0152 1.2836 1.6857 1.2888 1.4790 0.9954 2.8304 2.6710 1.3606 0.6322 1.2512 2.2220 2.0095 0.7988 1.7292 1.2396 0.8664 1.1195 1.7977 1.7511 1.4731 3.3999 1.4273 1.5515 3.4309 1.9879 1.8175 1.3906 1.5759 1.4462 1.8058 1.5090 1.7420 2.6745 2.4451 1.6263 1.8637 2.1113 2.1484 1.6223 1.6597 1.7290 9.8537 1.7811 1.7752 3.0118 3.3522 12.0634 2.3093 21.2946 16.2311 6.5008 6.3085 6.5739 6.6158 6.5904 7.0361 7.1042 7.1505 7.1177 7.1264 7.5153 7.7152 9.0568 9.4658 9.7089 10.1194 0.7574 0.0535 0.1418 6.0775 9.8140 0.7370 19.2373 2.1438 6.7118 1.7862 0.1485 2.0969 2.8029 0.0973 10.9260 3.3208 3.0335 3.9444 0.3255 12.0956 2.0189 14.9811 51.4087 44.6459 9.3580 88.5112 216.6549 69.3512 31.4421 9.5752 106.6921 11.9788 2.5482 10.8920 10.9970 29.9909 11.5696 6.5014 53.3277 22.7350 66.5196 25.6316 18.4907 12.0089 4.5947 23.4214 2.2652 6.5295 1.9661 8.0972 1.8551 3.8822 6.7538 5.6877 7.6354 14.4522 43.0685 36.6983 12.4132 12.7960 74.4383 10.9434 104.8093 9.7916 40.1565 147.2582 67.5562 12.9642 19.7457 25.6542 36.9737 7.6945 11.2114 1.0822 8.2868 8.3868 15.9479 281.1618 412.5107 19.3677 112.3479 340.6472 432.4358 24.9316 43.1517 17.0740 33.9840 41.7727 12.7054 14.7169 11.8553 12.5152 2.5456 2.7541 1.9162 53.8763 32.9731 42.7330 49.9453 0.7901 2.8309 1.5502 0.5769 0.5647 0.9469 1.1707 1.1725 0.3020 2.0272 1.2594 1.6236 0.8076 0.0779 1.0174 0.7482 1.9806 2.9615 3.3678 2.7893 2.7173 2.8593 0.8963 1.0261 1.3856 1.7728 1.5621 1.0906 0.6560 1.7592 2.3311 1.1382 0.8806 2.7220 6.5550 12.9306 22.4487 7.3299 3.9514 3.0359 2.0433 0.9892 2.3248 16.3580 3.8924 3.1951 3.0064 2.5617 5.3029 3.7308 1.8122 16.0274 11.2159 4.8072 8.9845 4.9810 2.8256 3.4394 2.0095 11.0032 5.5781 3.3787 4.9329 4.5715 6.8564 6.8309 7.4371 1.6005 7.1627 5.5625 2.5236 21.7071 6.2487 22.1603 58.6124 14.8252 5.8405 1.8014 5.2573 19.5572 3.5993 6.4865 3.6424 51.6214 108.7496 5.0338 132.5349 105.6485 81.1276 31.5359 102.6265 12.1026 48.3883 69.2844 79.6499 69.0668 70.9558 36.6300 50.1410 0.7500 0.7428 0.7452 0.7151 0.7486 0.7424 0.7263 0.7498 0.6749 0.7441 0.3849 0.7499 0.4250 0.7092 0.2568 0.5965 0.1715 0.1251 0.3950 0.7495 0.5060 0.2232 0.7431 0.5906 0.7063 0.6354 0.6714 0.6678 0.5084 0.7106 0.4908 0.7388 0.7185 0.5858 0.1876 0.1131 0.3660 0.7414 0.4448 0.3174 0.6961 0.6759 0.5863 0.0405 0.6074 0.5694 0.7458 0.6007 0.7472 0.7493 0.2499 0.2424 0.4018 0.4121 0.6534 0.3203 0.6970 0.7025 0.6560 0.2765 0.5474 0.7499 0.6788 0.6521 0.7446 0.6082 0.7446 0.3288 0.6564 0.6698 0.7211 0.7493 0.7435 0.6936 0.2976 0.6915 0.4875 0.4293 0.4673 0.3974 0.6809 0.5368 0.1461 0.2879 0.0055 0.3856 0.1828 0.1262 0.7256 0.7500 0.6601 0.3357 0.3847 0.3091 0.3327 0.1330 0.2134 0.1576 0.7497 0.8571 0.8524 0.8540 0.8339 0.8562 0.8522 0.8414 0.8570 0.8059 0.8533 0.5558 0.8571 0.5965 0.8298 0.4087 0.7472 0.2928 0.2224 0.5663 0.8568 0.6720 0.3650 0.8526 0.7426 0.8279 0.7770 0.8034 0.8008 0.6741 0.8308 0.6584 0.8498 0.8362 0.7388 0.3159 0.2033 0.5358 0.8515 0.6157 0.4819 0.8208 0.8066 0.7392 0.0779 0.7558 0.7257 0.8544 0.7506 0.8553 0.8567 0.3998 0.3902 0.5732 0.5837 0.7904 0.4852 0.8215 0.8253 0.7922 0.4332 0.7075 0.8571 0.8087 0.7894 0.8536 0.7564 0.8536 0.4948 0.7926 0.8023 0.8380 0.8567 0.8529 0.8191 0.4587 0.8176 0.6554 0.6007 0.6369 0.5688 0.8102 0.6986 0.2549 0.4471 0.0109 0.5566 0.3091 0.2241 0.8410 0.8571 0.7953 0.5027 0.5557 0.4722 0.4993 0.2348 0.3518 0.2723 0.8570 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 6 16 6 6 6 1 6 8 7 6 6 6 6 6 16 35 7 6 8 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 31.97207 12.00000 12.00000 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 78.91834 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 5042.5879 19982.2916 22613.5997 0.99975 0.02219 0.00309 -0.02219 0.99975 -0.00180 -0.00313 0.00173 0.99999 1 0.01718 0.00433 0.00383 0.35790 0.09032 0.07981 14.46 21.62 36.29 39.97 60.57 80.66 105.92 118.79 125.97 166.07 213.90 232.30 274.52 279.56 305.14 328.63 366.12 385.80 412.35 452.23 472.59 527.78 550.17 594.78 623.33 716.50 764.85 769.65 806.90 840.37 863.86 940.56 976.48 994.62 1047.81 1109.37 1137.84 1186.29 1248.04 1272.37 1285.55 1303.92 1315.11 1357.18 1367.56 1400.32 1482.03 1526.49 1550.17 1565.92 1630.86 1646.86 1687.70 1693.58 1706.18 1752.50 1820.98 1854.37 1870.64 1918.99 1992.34 1998.99 2003.60 2079.86 2109.23 2123.04 2133.87 2183.83 2192.23 2202.79 2228.06 2328.14 2346.48 2358.44 2369.73 2374.96 2380.98 2455.83 2479.22 2536.76 2605.30 2784.16 2824.09 4615.98 4636.00 4639.42 4646.12 4648.78 4745.41 4749.80 4769.00 4770.76 4781.67 4909.18 4971.76 5507.75 5557.26 5624.12 5677.14 0.293791 0.314426 0.315370 0.237679 -4103.582188 -4103.561554 -4103.560610 -4103.638301 2.605769D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE CSCC[C@H](C(=O)NCc1cc(cs1)Br)NC(=O)N C46257188 RHF 6-31G(d) (6D,10F) C1 364.986732 |X|Y|Z| 46.387393 27.751938 97.246914 50.025300 5 6 16 4 1 |36.858105| |10.534559|388.023441| |6.856101|74.523072|36.858105| |4.570920|49.398579|12.465780|36.858105| |3.583388|32.707609|7.497308|12.413367|36.858105| |3.521214|30.973104|6.853600|8.959478|17.545728|0.500000| |2.834672|25.299065|4.814979|7.273675|12.365665|0.253383|36.858105| |2.481263|21.056967|3.887636|5.143408|8.047990|0.196166|15.839041|73.516695| |2.715183|24.971420|4.328065|6.589679|7.688294|0.176351|14.135269|15.093847|53.358707| |2.261376|19.969773|3.259777|4.404565|4.954023|0.123127|7.769990|12.132932|17.889488|36.858105| |2.152365|18.977666|2.948944|3.849716|3.964439|0.097137|5.331325|8.453436|10.559119|12.660976|36.858105| |1.965511|17.104296|2.551815|3.185386|3.177569|0.080599|3.961231|6.435921|7.237510|7.474359|14.152809|36.858105| |1.866732|16.029494|2.336898|2.830197|2.760607|0.069603|3.275885|5.387886|5.578023|5.057167|8.251665|13.290582|36.858105| |1.942550|16.657593|2.449887|2.969625|2.888987|0.071169|3.398070|5.590845|5.614635|4.812263|7.674714|8.203843|14.220294|36.858105| |2.183384|19.043585|2.948544|3.758295|3.778717|0.089281|4.717630|7.619195|7.948113|6.713104|10.965783|7.456599|7.508733|11.043835|388.023441| |1.640884|13.768504|1.952409|2.272082|2.197279|0.056789|2.502545|4.182367|4.063595|3.492503|4.652614|6.536823|10.107744|6.664084|30.954720|2539.412838| |3.458443|28.842042|6.487087|7.634441|13.122521|0.260891|7.808967|12.401498|7.188195|3.947965|3.342840|2.728210|2.454345|2.626770|24.221318|67.532758|53.358707| |3.144636|25.890329|5.191249|6.061955|7.838807|0.161227|6.508298|10.938102|6.609459|3.843651|3.436731|2.777676|2.565551|2.839773|26.892229|69.805858|18.866960|36.858105| |3.121402|26.746876|5.024764|6.277175|6.928458|0.139655|6.389683|10.006300|7.207732|4.191980|3.944954|3.125689|2.931242|3.348676|33.166710|77.805517|11.476790|15.849462|73.516695| |2.776238|21.490415|4.031210|4.293610|5.241538|0.122770|4.683736|8.651618|5.032712|3.148214|2.871528|2.391456|2.247853|2.484288|22.582280|62.666469|11.221056|13.961513|15.048833|53.358707| |17.604767|57.181675|5.097864|3.800709|3.039074|0.083021|2.502406|3.928139|3.331816|2.081632|2.010391|1.864370|1.787620|1.852103|14.504183|54.269810|3.966455|2.708965|4.854886|3.300975|0.500000| |17.595398|56.002259|6.417414|4.348619|3.518716|0.094008|2.783929|4.386050|3.573710|2.198384|2.104010|1.909546|1.828628|1.926589|15.494638|54.520634|4.861902|3.338098|5.859522|4.082079|0.300736|0.500000| |17.591563|55.951500|6.417848|4.305861|3.543299|0.100624|2.785518|4.382084|3.580788|2.196776|2.056980|1.880159|1.769057|1.824936|14.599527|53.102763|4.661263|3.019014|5.182473|3.671960|0.300778|0.299123|0.500000| |6.442214|56.417944|17.558586|8.806876|7.000272|0.209461|4.536447|6.731171|5.425114|3.062331|2.709201|2.369547|2.150750|2.221424|18.769869|61.949976|8.332336|4.601833|7.512209|5.102221|0.133923|0.161550|0.193361|0.500000| |6.608085|56.429665|17.626912|8.841287|6.671150|0.162263|4.443745|6.653626|5.291089|3.016242|2.772663|2.393509|2.228802|2.377104|20.439699|63.474090|9.583327|5.980261|9.983936|6.401851|0.135922|0.198845|0.167103|0.301892|0.500000| |4.263325|45.589199|8.875487|17.626389|8.804623|0.174697|6.655735|8.595988|8.907279|4.514428|4.203645|3.427608|3.116363|3.372712|31.161407|83.394777|9.100974|6.340597|13.558998|5.997205|0.101335|0.116373|0.106955|0.173690|0.216561|0.500000| |4.297478|47.945098|8.920028|17.527240|8.914158|0.221392|6.663573|8.423792|9.449681|4.637237|4.009070|3.390881|2.946451|2.996643|26.148371|81.012339|7.632103|4.612330|8.557184|4.761570|0.102746|0.108494|0.114230|0.209202|0.174497|0.301079|0.500000| |2.980700|28.791780|4.814916|7.765267|7.289871|0.166377|9.389506|10.870048|26.110339|9.069822|7.198715|5.296137|4.196380|4.220473|40.680258|104.717042|6.730940|4.568764|9.167590|4.721366|0.074806|0.079024|0.079017|0.118910|0.116197|0.223462|0.249850|0.500000| |2.152431|18.848134|3.005678|3.921901|4.315760|0.113964|6.141591|9.920246|12.400544|17.560637|9.024978|7.195877|4.707390|4.184272|36.332623|117.949391|4.683838|3.255262|6.130882|3.724867|0.055463|0.057496|0.058638|0.080221|0.076245|0.107853|0.119544|0.204066|0.500000| |2.120468|18.213490|3.026338|3.953463|4.731042|0.118589|7.636727|14.485001|12.675292|17.651066|8.888047|5.921662|4.400860|4.343862|43.310517|107.397586|5.449978|3.966101|7.476280|4.533166|0.054081|0.057905|0.057595|0.079976|0.079627|0.111575|0.110747|0.181260|0.302797|0.500000| |1.884120|16.277266|2.409539|2.961979|2.966488|0.077349|3.647156|5.986368|6.541597|6.639023|8.887616|17.757570|8.611013|5.726731|37.659529|208.539524|3.445110|2.518721|4.912132|2.980217|0.049848|0.050450|0.050497|0.063157|0.062217|0.085996|0.089390|0.132583|0.208848|0.148407|0.500000| |1.861578|15.714894|2.279652|2.689363|2.594392|0.064169|2.952547|4.910914|4.676972|3.826479|5.399650|5.675257|8.791351|17.806203|55.189187|206.930656|3.288460|2.644831|5.541126|3.209874|0.049629|0.051651|0.048363|0.057353|0.062217|0.085085|0.074488|0.098162|0.094240|0.098936|0.122597|0.500000| |3.127703|24.921221|5.256606|5.746801|9.240931|0.241150|6.687417|12.156711|6.248490|3.619154|3.028038|2.511688|2.254951|2.385036|21.508645|62.968101|26.050720|9.471403|10.989896|10.596709|0.073990|0.089464|0.088307|0.149809|0.155513|0.139178|0.128973|0.116539|0.089775|0.104814|0.065616|0.061136|0.500000| |2.612108|19.829499|3.703171|3.873312|4.883998|0.121342|4.405544|8.535621|4.679525|2.971452|2.660443|2.239702|2.088621|2.270935|20.259084|58.912938|10.303479|9.279109|10.881021|26.068964|0.063541|0.077709|0.071955|0.099753|0.117156|0.106073|0.090004|0.088444|0.073028|0.088490|0.057701|0.059737|0.236474|0.500000| |2.529190|19.529373|3.480024|3.736391|4.342285|0.102572|4.133071|7.691113|4.658311|3.018896|2.837111|2.374359|2.270393|2.549185|23.107376|63.317977|8.141787|9.560522|13.919828|26.047667|0.062414|0.075988|0.067605|0.089071|0.110987|0.110161|0.086765|0.089475|0.072590|0.089300|0.059894|0.068044|0.156079|0.314331|0.500000| 4102.150927 -13854.266869 3844.684561 -239.097727 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