Version2.4 2021-05-21T18:39:04Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 06-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(c(sc1C(=O)N(C)C)NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])C(=O)OC(C)C C02760203 RHF 6-31G(d) (6D,7F) Cc1c(c(sc1C(=O)N(C)C)NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])C(=O)OC(C)C C01[X(C20H27N2O6S1)] 162 C1 493 CC(OC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])sc(c1C)C(=O)N(C)C)C CC(OC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])sc(c1C)C(=O)N(C)C)C CC(C)OC(=O)c1c(C)c(sc1NC(=O)[C@@H]2CCCC[C@@H]2C([O-])=O)C(=O)N(C)C InChIKey=GZICANRPHQGORW-OLZOCXBDSA-M InChI=1S/C20H28N2O6S/c1-10(2)28-20(27)14-11(3)15(18(24)22(4)5)29-17(14)21-16(23)12-8-6-7-9-13(12)19(25)26/h10,12-13H,6-9H2,1-5H3,(H,21,23)(H,25,26)/p-1/t12-,13+/m1/s1 InChI=1/C20H28N2O6S/c1-10(2)28-20(27)14-11(3)15(18(24)22(4)5)29-17(14)21-16(23)12-8-6-7-9-13(12)19(25)26/h10,12-13H,6-9H2,1-5H3,(H,21,23)(H,25,26)/p-1/t12-,13+/m1/s1/fC20H27N2O6S/h21H/q-1 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1.7892 1.9020 2.0150 1.3900 2.8275 1.9558 1.8370 2.3500 5.1684 1.2855 1.4441 4.3604 1.4257 1.3236 1.3866 3.7576 1.4179 1.5163 1.7411 1.6713 1.5866 1.6859 2.0558 4.1477 3.3146 1.3807 1.5321 1.4164 1.2589 1.1687 3.7609 1.2089 1.1668 1.0565 1.0972 1.0739 1.0525 1.0851 1.0967 1.0662 1.0742 1.0815 1.0525 1.1067 1.0490 1.1478 2.6495 2.6992 11.7027 11.0172 6.3435 12.4490 1.0816 1.0682 1.0726 1.0500 1.0822 1.0709 1.0530 1.0396 1.0894 1.0364 1.0446 1.0947 1.0947 1.1002 1.0922 1.0847 1.1020 1.1029 1.0969 1.0909 1.0916 1.1008 1.0927 1.0979 1.0995 1.0957 1.0863 0.0016 0.0027 0.0026 0.0068 0.0046 0.0102 0.0137 0.0125 0.0209 0.0178 0.0222 0.0328 0.0283 0.0337 0.0462 0.0613 0.0210 0.0209 0.1034 0.0672 0.1051 0.1238 0.0756 0.1591 0.0611 0.1420 0.2094 0.1423 0.1466 0.0820 0.2451 0.2731 0.2044 0.2585 0.3693 0.7129 0.4250 0.3535 0.4481 0.5215 0.5327 0.5659 0.4370 0.6132 0.9157 1.0885 1.2623 1.7160 1.0535 1.2780 1.9327 1.5466 1.9027 2.1168 1.4216 4.0119 1.3581 1.1382 2.6446 1.0876 1.4596 1.1487 1.1965 1.2367 1.3393 1.5637 1.7194 1.1395 0.7265 1.2679 1.3923 3.0839 1.4365 2.5054 2.2337 1.3348 1.4180 1.2409 1.1706 1.3005 2.3349 1.8503 1.1022 1.6545 1.7812 1.9014 1.3419 2.8669 1.9931 1.8838 2.4364 5.7083 1.4366 1.6334 5.0966 1.7078 1.6059 1.7106 4.6687 1.8825 2.0205 2.3509 2.2651 2.1646 2.3138 2.8404 5.8222 4.6958 1.9897 2.2105 2.0540 1.8648 1.7512 5.7430 1.8876 1.8261 1.6556 1.7231 1.6908 1.6605 1.7159 1.7412 1.6980 1.7157 1.7282 1.6966 1.7945 1.7075 1.9006 4.7594 5.0632 24.4753 23.4880 14.1358 28.8290 6.3112 6.2809 6.3600 6.2621 6.4617 6.4206 6.3169 6.2454 6.5856 6.2712 6.3927 6.7401 6.8190 6.8561 6.8142 6.7736 6.9269 6.9439 6.9522 6.9190 6.9917 7.0739 7.0576 7.2377 7.2639 7.3367 7.7759 3.7399 5.1931 1.9252 4.4049 0.5176 0.8290 0.6616 2.3114 0.3316 2.1318 2.4933 0.5007 0.8107 6.2319 5.0198 2.0241 2.2875 0.4803 15.0918 2.7270 3.5313 3.5932 4.7496 5.2526 2.3726 11.0487 7.5862 1.9009 1.2000 1.2249 26.2197 11.3890 10.7239 2.7975 9.2895 6.3923 0.2173 3.6109 8.6828 14.3876 11.3141 9.9051 4.1034 7.5816 5.9283 3.3068 4.1185 8.5521 13.8650 15.5480 6.2921 5.0413 7.6245 19.5411 23.3171 31.3686 26.3747 3.0974 11.2688 42.4722 16.6799 44.4524 52.0507 17.0956 8.1284 14.8324 9.3498 11.8313 1.4437 2.4680 22.4979 24.2140 5.5703 58.3154 11.0868 39.3212 23.3129 12.4065 18.2770 3.7794 43.4506 1.7980 3.2538 42.4783 51.6760 130.4579 13.9687 73.7814 23.1749 75.4357 158.0239 673.8740 11.7723 116.6567 147.6730 33.1338 4.9834 4.8730 118.6930 27.4823 26.4513 166.8555 111.4441 28.4268 63.4347 253.3633 202.3966 192.8277 1.4214 136.2692 15.5198 9.8773 1.7319 203.8995 19.9510 50.6801 0.7678 0.1928 7.6277 16.9575 3.7843 3.8436 12.1507 15.0701 7.8684 10.3474 3.5286 12.8174 38.4169 411.2862 616.6651 543.2952 359.7385 165.2755 343.9784 13.1430 52.8212 33.2529 28.9149 18.8140 256.5938 103.4024 35.1437 97.9660 48.0999 36.0284 52.5451 8.4568 22.7756 85.5827 17.8687 50.9594 35.3713 19.6143 36.4960 27.9161 9.1244 51.0471 13.5905 10.2009 13.4499 637.3540 0.5841 0.8321 1.1801 0.2727 0.1043 0.6615 0.6353 0.5144 1.3280 0.3156 0.8938 0.8161 0.5379 0.2906 0.2338 0.3063 0.4832 1.0651 1.2155 0.3528 1.0085 0.2821 2.2214 0.9132 0.9092 1.1224 1.1301 1.2227 0.4348 0.7160 1.6985 2.4286 0.1598 0.3494 0.9612 1.5486 0.8971 0.1956 0.9880 2.0669 3.3166 0.2881 1.2319 1.9457 1.0319 15.8845 1.9306 3.0678 1.5105 2.0992 2.1994 3.9495 9.7514 0.5329 3.2676 3.9166 5.4656 9.3764 11.2603 3.5138 4.0338 10.6447 2.6108 1.9664 1.5030 1.4890 4.2278 2.2615 0.6002 8.3703 5.5440 3.9639 13.6259 5.6048 3.1598 2.5190 8.5710 2.7579 4.6904 0.5722 14.2567 1.0747 4.5111 4.4865 3.9886 4.8051 3.2016 2.0111 7.3779 8.8820 20.5292 6.8198 13.2621 9.1498 2.6778 5.8740 10.8528 13.1493 26.5644 9.1003 28.3176 30.8107 2.8639 1.4678 3.4370 76.4612 5.2432 20.0664 2.9378 45.6335 26.9051 6.1377 10.5696 202.8375 25.0506 47.6574 3.5871 24.8770 14.9545 24.0991 19.4810 2.2878 18.1086 4.8611 33.1126 3.0784 2.6736 2.2996 31.1907 103.8944 5.4840 7.2766 38.9286 27.2844 9.3878 44.1601 103.0673 54.9220 25.2789 138.8561 107.4154 309.5196 79.8438 76.7634 193.0952 135.0895 88.7208 21.8202 48.7559 138.4540 63.6254 111.2584 64.1146 70.5421 32.0272 77.9363 69.5866 43.7779 54.9661 49.7310 46.7345 140.8647 0.7317 0.5757 0.6556 0.7493 0.4762 0.7173 0.7011 0.7309 0.7116 0.5798 0.6319 0.6362 0.5910 0.7442 0.6326 0.3310 0.7319 0.5498 0.7425 0.6012 0.1114 0.4361 0.4329 0.5945 0.2016 0.5507 0.7486 0.4993 0.1448 0.7495 0.7474 0.2449 0.4111 0.6421 0.4987 0.3634 0.3182 0.7108 0.3265 0.5101 0.2770 0.3155 0.0693 0.2532 0.6065 0.2403 0.2660 0.7493 0.4226 0.2740 0.2439 0.3132 0.1014 0.4338 0.3480 0.3959 0.1359 0.1099 0.2349 0.2162 0.2456 0.3991 0.5155 0.7164 0.7495 0.6504 0.6745 0.5407 0.3619 0.7063 0.7324 0.4392 0.6904 0.6955 0.6211 0.4196 0.7341 0.6534 0.6932 0.6429 0.3789 0.4655 0.7162 0.7451 0.6970 0.3957 0.7497 0.2489 0.1534 0.4847 0.5309 0.6646 0.7183 0.4717 0.4014 0.6013 0.7315 0.7438 0.5117 0.5352 0.6715 0.4386 0.3786 0.7437 0.2339 0.5327 0.7478 0.5397 0.4426 0.3274 0.7184 0.6694 0.6686 0.1948 0.3793 0.6274 0.7234 0.6996 0.5849 0.7365 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0.6098 0.5493 0.8530 0.3791 0.6951 0.8557 0.7010 0.6136 0.4933 0.8361 0.8020 0.8014 0.3261 0.5500 0.7710 0.8395 0.8233 0.7381 0.8482 0.7864 0.7872 0.8203 0.5459 0.8513 0.8571 0.8473 0.6677 0.8390 0.6500 0.8190 0.5690 0.3451 0.2837 0.4120 0.5097 0.5963 0.7999 0.6311 0.7070 0.2766 0.1888 0.1437 0.4138 0.0562 0.1385 0.6935 0.8375 0.8450 0.6416 0.2688 0.8531 0.8424 0.7805 0.5703 0.4866 0.8560 0.1407 0.7545 0.7819 0.6573 0.3413 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 6 6 6 6 16 6 6 8 7 6 6 7 6 8 6 1 6 6 6 6 6 1 6 8 8 6 8 8 6 6 6 1 1 1 1 1 1 1 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 31.97207 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 15.99491 15.99491 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 10194.1600 15187.2584 22541.0943 0.99951 0.02988 -0.00885 -0.02986 0.99955 0.00342 0.00895 -0.00315 0.99995 1 0.00850 0.00570 0.00384 0.17704 0.11883 0.08006 30.56 41.45 47.76 62.30 74.28 89.25 93.92 99.62 120.86 131.85 141.92 153.69 165.32 175.55 207.60 237.44 251.46 262.37 278.88 286.07 333.54 349.90 357.17 363.14 374.03 398.93 409.68 430.90 437.55 445.99 480.66 504.69 510.70 538.91 562.18 595.29 621.48 635.91 672.97 681.00 714.58 737.97 750.80 776.35 785.67 820.70 907.11 930.67 992.22 1029.51 1056.72 1077.61 1103.21 1158.04 1216.58 1233.29 1244.98 1256.46 1273.35 1288.42 1316.81 1332.12 1360.06 1388.47 1413.24 1444.22 1460.43 1469.74 1474.30 1485.09 1501.04 1566.78 1608.05 1611.54 1633.05 1665.65 1677.13 1689.49 1697.50 1702.27 1721.85 1767.14 1779.80 1802.52 1813.94 1820.82 1841.69 1887.46 1892.20 1898.16 1908.59 1969.91 1981.52 1993.49 2026.48 2051.55 2064.71 2081.94 2089.36 2159.81 2163.70 2178.04 2182.15 2189.39 2195.91 2203.25 2220.81 2231.06 2250.21 2251.44 2257.22 2281.33 2294.50 2316.29 2342.26 2345.00 2346.46 2348.96 2352.03 2354.39 2357.08 2361.83 2365.40 2368.92 2369.52 2379.80 2386.87 2391.49 2412.03 2512.23 2567.22 2710.75 2736.88 2798.11 2852.43 4527.90 4545.26 4564.30 4577.53 4580.31 4589.72 4590.89 4594.22 4608.66 4610.93 4636.95 4651.11 4678.14 4679.08 4681.89 4684.03 4699.50 4703.34 4718.99 4720.61 4743.70 4751.70 4763.83 4812.67 4817.90 4850.29 5014.88 0.492968 0.521544 0.522488 0.431839 -1728.289889 -1728.261314 -1728.260369 -1728.351018 3.040382D-04 MUNgauss RevisionA2.1 retrievium 21-May-2021 DUDE Cc1c(c(sc1C(=O)N(C)C)NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])C(=O)OC(C)C C02760203 RHF 6-31G(d) (6D,10F) C1 423.158984 |X|Y|Z| 87.985769 71.315006 30.900841 57.879026 13 6 7 16 11 1 1 |36.858105| |12.641594|36.858105| |7.352817|13.221573|36.858105| |5.055466|8.122096|13.930198|36.858105| |4.697276|7.365119|7.410755|10.992959|388.023441| |7.506887|14.089559|8.229020|7.664758|77.388112|36.858105| |6.105597|7.487436|5.069195|4.840320|48.216640|12.809908|36.858105| |6.068369|6.275987|4.367102|4.009998|35.640539|8.079407|15.805974|73.516695| |4.417137|5.219386|4.045071|4.125227|42.628887|7.802579|13.882228|15.103030|53.358707| |3.574654|3.883420|3.141666|3.170313|30.006467|5.071276|7.933079|12.754932|17.917256|36.858105| |3.963596|4.716660|3.908402|4.089102|40.796283|6.434558|7.661204|9.609392|17.856132|7.822157|36.858105| |3.808648|5.205038|7.835305|13.915519|49.573289|4.968968|3.624947|5.559378|4.455280|2.642622|3.335192|53.358707| |3.076583|4.000639|5.154667|7.844654|43.398503|4.120991|3.227285|4.957777|4.167586|2.522477|3.176018|18.982544|36.858105| |2.961469|3.860897|4.580258|6.822181|49.279726|4.272807|3.444080|5.207591|4.587301|2.766498|3.498855|11.552206|15.817744|73.516695| |2.567095|3.138056|3.931114|5.086395|29.194935|3.131528|2.572741|4.068762|3.359389|2.103480|2.574263|10.660906|12.479146|14.013147|36.858105| |2.575535|3.102075|3.958634|4.897844|26.846160|3.006263|2.467864|3.968772|3.161137|1.994571|2.376343|10.229219|9.065235|10.810263|17.579137|0.500000| |2.190652|2.617377|3.093419|3.858481|24.750323|2.687017|2.300381|3.676703|3.067902|1.966116|2.339869|6.941245|7.545141|12.057917|12.375909|0.245963|36.858105| |2.052428|2.435381|2.780162|3.423277|23.515007|2.558371|2.239968|3.551037|3.076275|1.984113|2.403909|5.719945|5.933759|10.986002|7.389816|0.151753|12.417993|36.858105| |2.000683|2.341964|2.671895|3.194877|21.477274|2.421170|2.122565|3.362338|2.928761|1.889008|2.341260|5.270368|5.027533|8.673332|6.366978|0.134867|7.493680|12.441190|36.858105| |2.281700|2.703810|3.170061|3.817522|24.377058|2.745773|2.342416|3.669204|3.197190|2.019900|2.593214|6.490186|5.998431|9.444313|7.481449|0.153301|6.456279|7.512118|12.439386|36.858105| 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|4.501667|4.321948|5.170295|4.032680|21.885770|3.352241|2.760123|4.675146|3.285307|2.076503|2.425778|5.224364|3.049308|4.734341|2.851549|0.084027|2.321322|2.100761|2.138264|2.530582|2.915207|0.074616|3.661337|6.216844|7.895041|8.031397|12.611490|23.605205|36.858105| |4.366012|3.811922|4.081807|3.247516|18.980355|3.019891|2.604693|4.515296|3.115443|2.007961|2.290146|4.109277|2.501420|4.012841|2.339788|0.067835|1.969922|1.819382|1.855340|2.154288|2.396115|0.062014|2.896540|5.079496|5.888923|5.351189|8.390574|14.350992|12.535693|36.858105| |3.575024|3.638771|4.415277|3.776073|20.616197|2.993686|2.485476|4.133375|3.057194|1.936576|2.323141|5.214358|3.131825|4.783043|3.049292|0.089255|2.449980|2.230092|2.335115|2.833153|3.298511|0.084918|4.437554|7.849206|9.525379|6.100126|10.220236|14.051586|12.521754|7.498309|36.858105| 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|3.306048|3.940417|3.469208|3.794535|38.276544|5.201188|5.827688|7.854405|12.380391|6.804737|17.567082|4.389840|3.204985|6.486550|2.609011|0.065965|2.424276|2.549007|2.465796|2.680827|2.503521|0.060949|2.471534|4.293885|4.257380|2.761713|4.349551|4.672681|2.211923|2.072858|2.152205|0.078730|0.095231|0.087513|0.209679|0.156783|0.144055|0.301826|0.300346|0.500000| |3.658910|4.711059|7.188140|9.287453|37.243662|4.237896|3.192540|5.016968|3.922996|2.374661|2.952169|25.492461|9.432477|10.890221|7.687816|0.230254|4.810115|3.900666|3.755255|4.750367|6.542743|0.144047|7.659661|9.656103|18.837240|7.308541|13.925766|9.340847|4.414333|3.312246|4.562824|0.099306|0.086474|0.098919|0.062551|0.061351|0.064026|0.095537|0.072694|0.078744|0.500000| 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