Version2.4 2021-05-26T04:56:41Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 20-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)[O-])NC(=O)CS[C@H]3NN[C@@H](N3C4CC4)c5cccs5 C39692834 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)[O-])NC(=O)CS[C@H]3NN[C@@H](N3C4CC4)c5cccs5 C01[X(C22H24N5O3S2)] 162 C1 536 O=C(N[C@@H](C(=O)[O-])Cc1c[nH]c2c1cccc2)CS[C@H]1NN[C@@H](N1C1CC1)c1cccs1 O=C(N[C@@H](C(=O)[O-])Cc1c[nH]c2c1cccc2)CS[C@H]1NN[C@@H](N1C1CC1)c1cccs1 [O-]C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CS[C@H]3NN[C@@H](N3C4CC4)c5sccc5 InChIKey=HJJOGMAHVKVZIU-AGHHOFFYSA-M InChI=1S/C22H25N5O3S2/c28-19(24-17(21(29)30)10-13-11-23-16-5-2-1-4-15(13)16)12-32-22-26-25-20(18-6-3-9-31-18)27(22)14-7-8-14/h1-6,9,11,14,17,20,22-23,25-26H,7-8,10,12H2,(H,24,28)(H,29,30)/p-1/t17-,20+,22+/m1/s1 InChI=1/C22H25N5O3S2/c28-19(24-17(21(29)30)10-13-11-23-16-5-2-1-4-15(13)16)12-32-22-26-25-20(18-6-3-9-31-18)27(22)14-7-8-14/h1-6,9,11,14,17,20,22-23,25-26H,7-8,10,12H2,(H,24,28)(H,29,30)/p-1/t17-,20+,22+/m1/s1/fC22H24N5O3S2/h24H/q-1 c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)[O-])NC(=O)CS[C@H]3NN[C@@H](N3C4CC4)c5cccs5 C01[X(C22H24N5O3S2)] 162 C01 536 O=C(N[C@@H](C(=O)[O-])Cc1c[nH]c2c1cccc2)CS[C@H]1NN[C@@H](N1C1CC1)c1cccs1 [O][C]([O])[C@@H](C[C]1=CN[C]2[C]1[CH][CH][CH][CH]2)[NH][C](=O)CS[C@H]1NN[C@@H]([N@]1C1CC1)C1=[CH][CH]=CS1 [O][C]([O])[C@@H](CC1=CN[C]2[CH][CH][CH][CH][C]12)NC(=O)CS[C@H]3NN[C@@H](N3C4CC4)c5sccc5 InChIKey=PSXFPZVAGKUFLZ-AGHHOFFYSA-N InChI=1S/C22H24N5O3S2/c28-19(24-17(21(29)30)10-13-11-23-16-5-2-1-4-15(13)16)12-32-22-26-25-20(18-6-3-9-31-18)27(22)14-7-8-14/h1-6,9,11,14,17,20,22-23,25-26H,7-8,10,12H2,(H,24,28)/t17-,20+,22+/m1/s1 InChI=1/C22H24N5O3S2/c28-19(24-17(21(29)30)10-13-11-23-16-5-2-1-4-15(13)16)12-32-22-26-25-20(18-6-3-9-31-18)27(22)14-7-8-14/h1-6,9,11,14,17,20,22-23,25-26H,7-8,10,12H2,(H,24,28)/t17-,20+,22+/m1/s1/f/h24H 3408.6430991060 -2138.8762384 1-A 24339.1334 124 412 536 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.91560 -91.85558 -20.41001 -20.32292 -20.31446 -15.52293 -15.51480 -15.50027 -15.49844 -15.44687 -11.24196 -11.23819 -11.23807 -11.20925 -11.20814 -11.19172 -11.18660 -11.18254 -11.17421 -11.16437 -11.15936 -11.15881 -11.15556 -11.15451 -11.13714 -11.13586 -11.12993 -11.12490 -11.11986 -11.11516 -11.11073 -11.09978 -8.92531 -8.86543 -6.60781 -6.60689 -6.60529 -6.54802 -6.54690 -6.54458 -1.28885 -1.27545 -1.20976 -1.19462 -1.15417 -1.12456 -1.11522 -1.09742 -1.05264 -1.04688 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2.9286 2.8701 2.1526 1.8983 1.9951 1.9578 1.2316 1.3793 3.3532 1.8287 1.3968 2.0060 1.8470 1.8577 1.1622 2.2979 1.4713 1.3752 2.5932 2.2627 1.3980 1.7660 1.6247 1.6607 1.8019 2.1224 2.0577 1.3628 1.4188 1.2866 1.5518 1.7933 1.8315 1.4291 1.5941 1.6801 4.3056 1.4023 2.0664 1.3746 1.0956 1.0993 2.3885 1.1519 4.8724 2.6215 1.2313 1.4526 2.0919 5.6929 5.5176 6.1685 5.5872 10.8592 9.1475 1.0851 1.0703 1.0586 1.0870 1.0863 1.1070 1.0945 1.0865 1.0562 1.0623 1.0859 1.0911 1.0950 1.0969 1.0904 1.0957 1.1176 1.1157 1.0977 1.0993 1.0749 1.0771 1.0769 1.0800 0.0003 0.0004 0.0005 0.0013 0.0041 0.0068 0.0056 0.0090 0.0251 0.0234 0.0172 0.0459 0.0289 0.0339 0.0346 0.0552 0.0514 0.1109 0.0967 0.1838 0.1117 0.1825 0.1405 0.2003 0.2138 0.0978 0.3269 0.3043 0.4050 0.3375 0.3926 0.4476 0.6857 0.3879 0.4514 0.4959 0.8419 0.7967 1.1207 0.9697 1.2083 0.7673 0.8141 0.7897 0.8798 1.0402 1.7379 0.9494 0.8895 0.9855 1.4974 1.4184 0.4683 0.9689 1.3488 1.3851 0.5519 0.6991 1.4977 1.1950 1.7228 1.7030 0.7084 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0.8879 1.6568 12.0676 10.6915 12.0906 3.0011 74.2663 2.7190 37.3603 8.3151 12.1443 65.1042 17.8564 10.2332 34.4857 76.9420 3.4765 1.8995 0.2249 21.0852 16.9623 20.4639 16.7754 6.0851 3.9905 3.6839 6.7924 48.5899 17.1684 57.6832 8.2361 10.8731 4.7534 1.5094 1.8469 9.2725 68.8861 2.6739 102.3904 7.0599 5.4548 1.2257 7.8769 16.0123 28.5279 12.2650 10.7695 31.9532 4.7006 2.6493 12.8068 29.2780 1.0104 50.9399 21.5786 7.9401 4.8849 32.6201 3.3382 4.2672 42.4401 27.0629 34.4708 71.0907 25.3596 21.3237 14.4704 29.9138 11.6578 66.8311 5.0794 12.1956 14.7148 9.5619 11.5904 55.6172 171.6226 64.0544 369.1688 19.5078 28.7460 14.4256 0.0790 7.4593 39.9745 31.4149 13.4424 4.8531 53.9390 12.9063 762.9811 11.9580 1.1459 1.4113 3.1880 546.9569 225.8651 53.5243 39.5343 22.4828 27.4819 7.6053 9.1263 30.0197 20.7498 27.4100 12.7250 1.9837 33.1848 62.2171 25.9369 11.9546 14.0815 1.9376 22.1496 10.8361 7.6746 6.5523 175.0819 4.6626 51.8146 0.2605 1.4199 1.9900 5.8271 3.4546 1.5435 0.7891 5.8474 0.6549 2.0384 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31.97207 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 7962.6634 38538.6313 43021.0418 1.00000 -0.00221 0.00095 0.00221 0.99996 0.00865 -0.00097 -0.00865 0.99996 1 0.01088 0.00225 0.00201 0.22665 0.04683 0.04195 11.94 14.87 16.97 27.54 47.46 56.56 59.14 70.10 96.79 104.46 119.25 134.38 140.77 163.67 181.77 198.37 209.34 277.38 285.22 308.27 345.30 361.98 375.37 384.31 428.90 450.42 478.90 482.61 522.70 540.88 565.79 581.30 638.80 680.01 696.21 721.71 794.06 831.05 837.65 844.89 897.95 907.31 910.63 932.52 970.38 983.79 1003.51 1048.28 1070.47 1090.71 1106.33 1112.08 1160.10 1175.77 1184.70 1189.86 1202.34 1212.06 1225.32 1240.49 1266.18 1291.29 1325.73 1329.97 1339.69 1369.11 1376.02 1389.49 1393.90 1400.53 1406.96 1458.66 1476.54 1485.07 1503.71 1515.27 1521.18 1563.30 1573.65 1587.20 1601.43 1617.89 1618.16 1630.84 1677.89 1698.90 1709.42 1721.55 1727.39 1743.85 1746.64 1747.06 1772.04 1784.37 1809.12 1832.01 1841.79 1878.77 1889.61 1893.57 1895.76 1908.77 1925.32 1930.21 1959.86 1971.05 1975.59 1990.03 1997.77 2044.51 2082.46 2092.14 2123.67 2147.78 2155.39 2163.45 2179.23 2185.08 2202.06 2213.21 2226.78 2266.84 2273.86 2310.11 2323.01 2340.50 2356.74 2364.61 2382.16 2386.04 2398.25 2428.46 2527.24 2544.75 2571.04 2618.45 2753.28 2790.20 4535.20 4613.54 4647.75 4668.74 4706.55 4720.61 4725.05 4730.53 4769.24 4788.83 4798.41 4820.54 4839.72 4860.41 4869.52 4891.66 4893.69 4913.93 4936.51 4943.72 5220.64 5395.55 5471.56 5625.16 0.477587 0.505439 0.506383 0.411003 -2138.398651 -2138.370799 -2138.369855 -2138.465236 3.199094D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)[O-])NC(=O)CS[C@H]3NN[C@@H](N3C4CC4)c5cccs5 C39692834 RHF 6-31G(d) (6D,10F) C1 470.132058 |X|Y|Z| 140.349930 59.402552 33.347183 65.266775 28 6 7 16 21 5 2 |36.858105| |13.598977|36.858105| |7.868473|13.823502|36.858105| |6.928074|8.038630|13.687132|36.858105| |7.966843|6.866841|7.798950|13.601826|36.858105| |13.819869|7.882609|6.753559|7.897321|13.649921|36.858105| |5.006156|4.539365|5.245385|8.291791|13.130703|7.286395|36.858105| |4.182096|4.187938|5.292123|8.534979|8.548674|5.279932|14.169826|36.858105| |4.644150|5.154725|7.596191|13.880949|8.508134|5.362163|8.458622|13.746298|53.358707| |3.953515|4.553665|6.667725|9.097464|6.010922|4.300853|6.009616|9.060941|26.118298|0.500000| |4.081813|3.545494|3.790367|5.073772|7.228315|5.761573|12.681669|7.444288|6.980412|0.115378|36.858105| |3.664801|3.177817|3.307212|4.159371|5.507158|4.894719|7.419756|5.425220|5.623931|0.098454|12.381276|36.858105| |4.188408|3.518775|3.556959|4.378568|5.952592|5.681102|6.897882|5.000441|5.570468|0.097600|8.829079|17.606106|0.500000| |3.037839|2.628912|2.662959|3.174125|3.995626|3.845049|4.882765|3.890944|4.274931|0.077104|7.543643|12.170373|0.243814|36.858105| |3.158972|2.659184|2.619244|3.055445|3.899555|3.996138|4.461544|3.499448|3.983551|0.071578|6.528666|8.099650|0.202085|15.539557|73.516695| |2.566236|2.287804|2.344985|2.757364|3.299119|3.121505|4.015034|3.445351|3.820597|0.070608|5.621533|8.015063|0.170683|15.389298|15.153351|73.516695| |3.107580|2.844410|3.056149|3.806147|4.538660|3.880403|6.069485|5.324548|5.500290|0.100485|7.662035|13.081431|0.254235|7.789810|9.542394|13.195588|53.358707| |3.079304|2.901811|3.158945|3.861981|4.332352|3.698294|5.311922|5.066063|5.607675|0.106097|5.540449|7.668411|0.202308|5.252244|7.268176|9.073281|19.409756|36.858105| |3.517761|3.350974|3.666217|4.456323|4.894508|4.170566|5.504985|5.245558|6.224684|0.117950|5.130086|6.505286|0.199729|4.459880|6.623412|7.306616|11.418336|15.829130|73.516695| |2.481991|2.391803|2.597888|3.047956|3.253021|2.855380|3.841921|3.893486|4.512585|0.089308|4.009022|5.039548|0.131055|4.141558|5.890861|7.866623|10.855199|12.444716|14.229183|36.858105| 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|1.590269|1.577658|1.684859|1.841744|1.865865|1.717894|2.047057|2.132253|2.695058|0.055873|2.084461|2.325481|0.062454|2.192540|3.429481|4.239931|3.828327|3.169678|5.144487|4.238181|34.392424|8.441089|0.203902|18.282517|53.358707| |1.579360|1.588592|1.709255|1.851822|1.841049|1.687908|1.996126|2.112701|2.723696|0.057349|1.984132|2.171088|0.058862|2.009159|3.175874|3.800174|3.526996|2.965374|4.982779|3.809256|34.490422|8.155958|0.185367|11.718077|17.842887|36.858105| |1.545303|1.555665|1.661702|1.780806|1.768677|1.638072|1.890596|1.983542|2.585774|0.054399|1.873065|2.056490|0.056501|1.907692|3.041901|3.579096|3.288382|2.775668|4.765184|3.465258|31.547896|6.378677|0.141764|9.876366|12.590054|17.582291|0.500000| |1.766313|1.789863|1.954528|2.138783|2.103844|1.896363|2.296773|2.477512|3.195634|0.067996|2.241938|2.443559|0.066188|2.194673|3.439189|4.103382|4.054811|3.532753|5.980115|4.640186|48.844080|12.976481|0.254635|11.429499|11.114754|12.924698|0.251245|53.358707| 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