Version2.4 2021-05-21T13:20:06Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 14-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](C(=O)Nc1ccccc1C(C)C)Sc2nnc(n2N)c3ccccc3Br C16988790 RHF 6-31G(d) (6D,7F) C[C@@H](C(=O)Nc1ccccc1C(C)C)Sc2nnc(n2N)c3ccccc3Br C01[X(C20H22Br1N5O1S1)] 144 C1 483 O=C([C@@H](Sc1nnc(n1N)c1ccccc1Br)C)Nc1ccccc1C(C)C O=C([C@@H](Sc1nnc(n1N)c1ccccc1Br)C)Nc1ccccc1C(C)C CC(C)c1ccccc1NC(=O)[C@H](C)Sc2nnc(n2N)c3ccccc3Br InChIKey=SWKWKXOLYSJGBP-ZDUSSCGKSA-N InChI=1S/C20H22BrN5OS/c1-12(2)14-8-5-7-11-17(14)23-19(27)13(3)28-20-25-24-18(26(20)22)15-9-4-6-10-16(15)21/h4-13H,22H2,1-3H3,(H,23,27)/t13-/m0/s1 InChI=1/C20H22BrN5OS/c1-12(2)14-8-5-7-11-17(14)23-19(27)13(3)28-20-25-24-18(26(20)22)15-9-4-6-10-16(15)21/h4-13H,22H2,1-3H3,(H,23,27)/t13-/m0/s1/f/h23H C[C@@H](C(=O)Nc1ccccc1C(C)C)Sc2nnc(n2N)c3ccccc3Br C01[X(C20H22Br1N5O1S1)] 144 C01 483 O=C([C@@H](Sc1nnc(n1N)c1ccccc1Br)C)Nc1ccccc1C(C)C O=C([C@@H](S[C]1[N][N]=C(N1N)[C]1[CH][CH][CH][CH][C]1Br)C)N[C]1[CH][CH][CH][CH][C]1C(C)C CC(C)[C]1[CH][CH][CH][CH][C]1NC(=O)[C@H](C)S[C]2[N]N=C([C]3[CH][CH][CH][CH][C]3Br)N2N InChIKey=SWKWKXOLYSJGBP-ZDUSSCGKSA-N InChI=1S/C20H22BrN5OS/c1-12(2)14-8-5-7-11-17(14)23-19(27)13(3)28-20-25-24-18(26(20)22)15-9-4-6-10-16(15)21/h4-13H,22H2,1-3H3,(H,23,27)/t13-/m0/s1 InChI=1/C20H22BrN5OS/c1-12(2)14-8-5-7-11-17(14)23-19(27)13(3)28-20-25-24-18(26(20)22)15-9-4-6-10-16(15)21/h4-13H,22H2,1-3H3,(H,23,27)/t13-/m0/s1/f/h23H 3113.2499733068 -4084.6463976 1-A 22080.5398 118 365 483 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.07313 -91.97140 -64.48413 -58.62315 -58.62130 -58.62115 -20.53726 -15.66553 -15.62279 -15.60483 -15.57781 -15.57663 -11.36435 -11.33104 -11.31012 -11.30988 -11.28701 -11.27787 -11.27196 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333.9562 359.5850 374.0485 399.1596 411.0445 435.0772 479.1460 505.3236 516.0791 525.1346 541.1978 553.7241 572.1226 599.5213 615.3611 645.3221 656.6939 711.4652 756.6355 770.3431 777.8654 783.6735 800.9160 805.6727 820.4506 836.1418 839.1990 849.0624 857.3469 869.4825 928.7836 965.3100 983.6625 1003.5522 1014.6047 1018.6387 1024.6132 1045.6686 1077.5619 1080.7334 1092.2325 1095.7089 1116.0055 1123.6543 1136.0243 1138.6280 1142.8311 1173.0478 1180.5881 1184.1204 1193.7997 1205.4297 1209.4096 1225.1882 1230.2723 1236.9444 1250.5495 1281.9374 1288.0071 1323.6401 1323.8089 1331.0107 1377.9538 1387.1875 1422.2064 1433.2093 1436.2201 1467.0556 1480.8335 1502.6796 1507.3998 1517.9309 1555.9903 1558.7463 1574.6752 1595.7111 1617.0909 1619.9457 1630.2168 1635.2589 1638.3296 1641.5609 1643.3165 1648.4977 1654.4049 1661.0337 1688.1985 1708.8330 1755.7218 1772.0881 1784.4978 1812.9722 1813.7349 1860.4471 1962.2995 3196.5306 3209.2107 3215.2273 3230.0179 3255.1169 3263.6401 3273.7878 3281.6413 3287.0868 3309.1236 3327.1952 3361.5788 3371.2773 3379.3493 3386.7726 3392.1683 3401.1635 3408.4275 3417.5189 3742.3744 3846.3413 3891.1931 5.6503 5.3748 6.2046 7.9442 2.8855 5.6686 5.2319 11.1757 6.0351 4.2445 4.9287 4.0202 4.9863 7.5089 5.2145 3.2532 3.5534 1.5815 4.9427 1.4462 2.6054 2.7154 1.2015 5.2610 2.3771 3.7861 3.4225 2.6495 1.6235 3.6341 7.0382 4.4368 3.3250 5.9123 4.1159 1.6662 1.8128 6.4876 3.6800 5.5578 3.8027 3.6639 4.5655 5.0977 6.5438 4.6693 6.1164 10.1208 4.5950 4.4200 4.9933 7.7664 4.6583 2.6557 3.1718 1.4312 1.5617 3.8717 2.4106 1.5365 1.3898 1.2970 1.6742 2.4875 1.5505 1.5260 3.6729 2.4290 1.4090 1.3239 6.2651 1.3695 2.2382 3.3346 2.0392 2.3314 3.8986 2.3052 3.4553 1.6433 2.1727 2.1672 1.6678 3.8924 1.6750 1.8983 1.5060 1.5734 1.5583 2.4377 2.1919 2.6414 1.4644 1.3863 1.2943 1.3715 2.1959 2.6274 1.3556 1.2668 1.2187 1.2316 2.5823 3.7583 2.2099 1.0454 1.1284 1.0753 1.0435 2.9969 1.1262 1.1221 1.5488 9.3020 2.1380 6.3886 6.0692 5.1455 6.2000 5.2774 1.1457 9.3736 1.0361 1.0369 1.0417 1.0859 1.1022 1.1034 1.1018 1.1032 1.0956 1.0891 1.1037 1.0876 1.0883 1.0927 1.0930 1.0955 1.0959 1.0965 1.0950 1.0469 1.1004 1.0783 0.0001 0.0005 0.0013 0.0038 0.0022 0.0086 0.0107 0.0259 0.0246 0.0191 0.0339 0.0389 0.0674 0.1125 0.0948 0.0816 0.1037 0.0582 0.1838 0.0583 0.1115 0.1213 0.0572 0.2607 0.1243 0.2087 0.2115 0.1741 0.1237 0.2996 0.6607 0.4417 0.3708 0.7997 0.6192 0.2615 0.2945 1.1196 0.6648 1.0718 0.8053 0.8174 1.1202 1.2952 1.9516 1.5750 2.1385 3.6081 1.6627 1.6705 1.9096 3.0802 1.9188 1.1019 1.3472 0.6198 0.6956 1.9678 1.3234 0.8759 0.8247 0.7867 1.0235 1.5386 0.9989 1.0440 2.5275 1.7073 0.9967 0.9715 4.6606 1.0413 1.7097 2.5660 1.6533 1.9145 3.2207 1.9356 2.9582 1.4162 1.9216 1.9327 1.5034 3.5865 1.6218 1.8554 1.5546 1.6246 1.6265 2.7270 2.4851 3.1478 1.7723 1.6848 1.6412 1.7720 2.9215 3.5176 1.8403 1.8070 1.7446 1.7993 3.8740 5.7904 3.4168 1.6369 1.7778 1.7005 1.6568 4.7683 1.8032 1.8095 2.5177 15.6197 3.6784 11.6029 11.2294 9.6541 12.0067 10.2286 2.3365 21.2660 6.2376 6.2919 6.3447 6.6749 6.8809 6.9246 6.9575 6.9998 6.9747 7.0268 7.1985 7.2411 7.2874 7.3519 7.3866 7.4272 7.4694 7.5052 7.5353 8.6391 9.5920 9.6195 0.5872 0.1044 1.3073 0.5431 0.8805 1.2143 3.5741 0.1966 3.7723 3.9661 4.7687 0.5199 0.7285 0.0863 8.7589 3.8575 0.5628 0.4014 2.7972 0.4859 1.0387 4.5589 0.8435 0.3987 2.4432 6.9045 1.0355 17.7314 28.8026 1.1177 2.1004 10.3270 6.1357 3.1158 2.2738 35.0768 48.6917 9.6826 3.4783 2.8228 6.9874 2.7909 8.6313 20.2241 11.6497 20.3029 7.7864 3.1271 0.8642 9.3873 10.7668 2.4989 1.9403 23.4781 8.2539 47.1896 35.8904 3.3631 0.6996 0.6458 6.9920 4.9742 151.0860 4.8658 0.3749 19.3881 98.8712 5.0030 5.7110 0.0148 31.9786 0.1661 4.7403 20.3022 2.9732 2.3316 6.3016 9.7777 2.0935 33.9723 2.9290 1.0152 2.3520 6.3502 15.4201 98.8956 18.0736 13.4289 12.1455 106.0020 4.0441 3.9801 32.2358 8.1241 6.9900 7.1142 20.4701 76.1273 5.5523 6.2548 4.6531 3.0697 23.4690 55.3877 77.7605 0.9776 9.5122 6.6809 8.0486 92.8765 5.6987 4.9908 23.1434 104.5870 491.8756 14.7307 15.7823 55.2949 11.0010 0.1722 71.0559 232.8602 34.9404 26.5386 29.8536 5.8515 55.9335 1.4057 89.3959 45.8590 11.3648 19.1001 7.4774 1.6345 1.9837 26.1854 18.4873 34.1967 10.7287 8.7399 5.5956 7.9712 16.4747 34.5433 0.5272 0.3233 0.7481 0.6686 0.7064 4.6826 2.3457 0.8458 6.3888 1.0578 1.9520 3.0261 3.0770 1.0129 1.2859 0.6942 3.1540 0.5654 0.5012 0.3860 1.2453 1.0979 0.4248 0.6833 1.6360 0.3675 1.7822 1.8746 6.0029 1.1908 8.6642 0.8191 0.4149 0.8467 0.9451 6.1832 3.9399 1.2221 1.7335 0.4951 3.7622 0.7344 4.7503 2.4878 7.2272 10.1958 2.2595 1.6522 3.4991 8.3625 12.6762 2.8298 8.0604 2.6858 6.1044 0.7148 1.2155 10.6678 8.8976 2.5176 2.7987 1.7593 0.6240 4.3278 6.4771 2.6134 9.8153 13.1574 0.4603 0.2430 20.0683 0.3181 19.9832 18.5215 5.6582 4.8403 12.5774 1.2065 22.3379 3.1619 17.3591 6.1211 0.9416 1.9665 2.2371 5.3453 0.4165 2.2642 1.4682 23.3464 2.4174 2.4846 6.2012 14.7699 2.4728 6.0736 2.7298 12.4904 8.4534 1.7066 2.7915 1.3697 7.5736 42.3601 6.5485 25.2266 7.6966 15.4275 13.2360 1.2883 7.2794 15.6835 9.7275 69.1916 10.4105 34.4491 22.8135 28.0189 195.2010 36.5766 15.4025 12.9058 57.2243 122.7369 131.3789 128.1412 61.8941 9.4587 108.8489 43.5810 70.5096 28.0914 52.5572 63.9711 61.5887 117.2055 139.4614 163.4039 87.1195 195.9467 94.4681 66.4596 35.8294 44.2638 0.7412 0.7457 0.7286 0.7493 0.6493 0.6853 0.6987 0.6595 0.7169 0.7498 0.6793 0.6872 0.5560 0.7258 0.7393 0.7413 0.6650 0.5916 0.5487 0.5624 0.7493 0.7345 0.5917 0.3861 0.0340 0.5968 0.5998 0.1849 0.6145 0.6847 0.1464 0.6623 0.3724 0.6251 0.3611 0.2012 0.7382 0.6750 0.4465 0.3106 0.2342 0.6200 0.7420 0.7270 0.3316 0.7236 0.1523 0.6169 0.4030 0.0429 0.0954 0.4344 0.0908 0.5748 0.2026 0.7340 0.2838 0.2039 0.3537 0.7499 0.5889 0.7210 0.7154 0.4167 0.7479 0.3153 0.1751 0.4853 0.6476 0.3780 0.1478 0.4806 0.1219 0.1579 0.3426 0.6110 0.3790 0.6249 0.7221 0.6576 0.7493 0.6999 0.4668 0.6133 0.3726 0.6400 0.7197 0.3066 0.1524 0.1588 0.1931 0.3465 0.4881 0.3604 0.5432 0.7146 0.7446 0.3318 0.7479 0.6922 0.7165 0.7243 0.3689 0.2510 0.4369 0.7497 0.6975 0.7097 0.7316 0.4900 0.7332 0.7235 0.5743 0.2905 0.4500 0.2218 0.1632 0.4044 0.3797 0.7412 0.6607 0.2644 0.0185 0.0205 0.0971 0.3801 0.7150 0.7434 0.6490 0.6861 0.6211 0.4318 0.5329 0.7389 0.7183 0.5289 0.5009 0.1364 0.1953 0.1481 0.1703 0.0801 0.7220 0.1261 0.8514 0.8543 0.8430 0.8567 0.7874 0.8133 0.8227 0.7948 0.8351 0.8570 0.8090 0.8146 0.7146 0.8411 0.8501 0.8514 0.7988 0.7434 0.7086 0.7199 0.8567 0.8469 0.7435 0.5571 0.0657 0.7475 0.7499 0.3120 0.7612 0.8129 0.2555 0.7968 0.5427 0.7693 0.5306 0.3349 0.8494 0.8059 0.6174 0.4740 0.3796 0.7654 0.8519 0.8419 0.4980 0.8396 0.2644 0.7631 0.5745 0.0822 0.1741 0.6056 0.1665 0.7300 0.3369 0.8466 0.4421 0.3388 0.5225 0.8571 0.7412 0.8379 0.8341 0.5883 0.8558 0.4795 0.2980 0.6535 0.7861 0.5486 0.2575 0.6492 0.2173 0.2728 0.5103 0.7585 0.5496 0.7692 0.8386 0.7934 0.8567 0.8235 0.6365 0.7603 0.5429 0.7805 0.8370 0.4694 0.2646 0.2740 0.3236 0.5146 0.6560 0.5299 0.7040 0.8335 0.8536 0.4983 0.8558 0.8181 0.8349 0.8401 0.5390 0.4013 0.6081 0.8569 0.8218 0.8302 0.8450 0.6577 0.8461 0.8395 0.7296 0.4502 0.6207 0.3631 0.2806 0.5759 0.5504 0.8514 0.7957 0.4182 0.0363 0.0401 0.1770 0.5508 0.8338 0.8528 0.7871 0.8138 0.7663 0.6031 0.6952 0.8498 0.8361 0.6919 0.6675 0.2401 0.3268 0.2579 0.2911 0.1483 0.8386 0.2239 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 6 6 1 6 8 7 6 6 6 6 6 6 6 6 6 16 6 7 7 6 7 7 6 6 6 6 6 6 35 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 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 14.00307 14.00307 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 78.91834 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 5053.1220 37258.4979 40460.3807 0.99999 -0.00462 0.00244 0.00465 0.99993 -0.01083 -0.00239 0.01084 0.99994 1 0.01714 0.00232 0.00214 0.35715 0.04844 0.04461 9.38 17.41 27.38 41.07 51.37 72.87 84.86 90.20 119.63 125.59 155.36 184.30 217.91 229.43 252.77 296.95 320.24 359.71 361.49 376.24 387.71 396.11 408.92 417.26 428.60 440.13 465.94 480.49 517.36 538.17 574.30 591.40 625.98 689.38 727.05 742.52 755.55 778.66 796.69 823.16 862.58 885.37 928.47 944.84 1023.64 1088.63 1108.35 1119.17 1127.53 1152.34 1159.18 1180.45 1203.02 1207.42 1221.61 1233.53 1250.99 1336.31 1388.87 1415.27 1443.89 1459.79 1465.59 1474.19 1504.48 1550.37 1554.93 1571.48 1576.48 1605.68 1616.69 1634.49 1638.23 1644.28 1687.75 1698.60 1703.69 1717.61 1734.34 1740.07 1762.77 1770.09 1779.69 1799.26 1844.42 1853.15 1904.42 1904.67 1915.03 1982.57 1995.85 2046.24 2062.07 2066.40 2110.77 2130.59 2162.02 2168.81 2183.96 2238.72 2242.69 2265.61 2295.87 2326.63 2330.74 2345.52 2352.77 2357.19 2361.84 2364.37 2371.82 2380.32 2389.86 2428.94 2458.63 2526.09 2549.64 2567.49 2608.46 2609.56 2676.77 2823.31 4599.09 4617.34 4625.99 4647.28 4683.39 4695.65 4710.25 4721.55 4729.38 4761.09 4787.09 4836.56 4850.52 4862.13 4872.81 4880.57 4893.52 4903.97 4917.05 5384.44 5534.03 5598.56 0.427943 0.453879 0.454824 0.365823 -4084.218454 -4084.192518 -4084.191574 -4084.280574 2.985075D-04 MUNgauss RevisionA2.1 retrievium 21-May-2021 DUDE C[C@@H](C(=O)Nc1ccccc1C(C)C)Sc2nnc(n2N)c3ccccc3Br C16988790 RHF 6-31G(d) (6D,10F) C1 459.072843 |X|Y|Z| 137.852921 48.958347 26.091263 56.050472 21 6 7 16 16 4 1 |36.858105| |12.438017|36.858105| |8.851488|17.648609|0.500000| |7.604840|12.496462|0.244258|36.858105| |6.097851|8.012015|0.163966|15.908857|73.516695| |5.785325|7.877236|0.209255|14.048451|14.971061|53.358707| |4.177259|5.024561|0.134235|7.702288|11.793277|18.215875|36.858105| |3.869526|4.267056|0.108746|6.256735|11.264593|10.689867|13.714340|36.858105| |3.028643|3.266395|0.085421|4.341890|7.997382|7.017157|7.928591|13.801172|36.858105| |2.655331|2.919302|0.078927|3.727714|6.627405|6.188726|6.884267|7.970593|13.759524|36.858105| |2.751335|3.133388|0.087275|3.980648|6.739490|7.018414|7.989860|6.919853|7.961519|13.785558|36.858105| |3.328291|3.979378|0.112654|5.286236|8.354729|10.623006|13.639733|7.860380|6.793161|7.854633|13.675481|36.858105| |3.182135|3.918983|0.118529|4.719788|7.167350|8.919222|7.463791|4.972664|4.399371|4.983729|7.499393|12.484253|36.858105| |3.022972|3.532296|0.110424|3.938926|5.914320|7.238498|5.599889|4.129734|3.741880|4.183555|5.734812|7.538685|12.389895|36.858105| |2.598086|3.135880|0.093127|3.643046|5.895048|6.079472|5.048037|3.884469|3.714144|4.402584|6.370447|7.450366|12.418404|7.547872|36.858105| |6.806846|10.402150|0.222711|7.069343|11.576873|6.758831|3.766272|3.349012|2.725705|2.486629|2.645328|3.206427|3.234137|2.858711|2.799517|388.023441| |5.597245|6.992713|0.199534|4.729435|7.434438|5.292523|3.048630|2.697664|2.270171|2.126398|2.286898|2.729539|2.881918|2.679802|2.538378|77.107267|36.858105| |5.574350|6.458571|0.213242|4.345705|6.559315|5.196561|2.980920|2.609876|2.205133|2.083363|2.258817|2.703128|2.909167|2.814821|2.527421|49.333892|14.857686|53.358707| |4.069320|4.415551|0.138674|3.320002|5.224766|4.104147|2.472389|2.201395|1.908018|1.824273|1.970205|2.301460|2.493295|2.449339|2.235881|35.022012|8.904967|18.942171|53.358707| |3.620249|3.970403|0.117594|3.098848|5.052890|3.757590|2.307126|2.080454|1.817919|1.737217|1.863133|2.152322|2.309327|2.220494|2.115052|35.232399|8.851012|12.089854|20.248134|36.858105| |4.096003|4.714797|0.132638|3.622350|6.003948|4.199334|2.546252|2.298140|1.985354|1.878394|2.007271|2.336119|2.471720|2.308226|2.254560|49.799710|14.037517|11.977069|11.983794|13.956564|53.358707| 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|2.015196|2.104309|0.060633|1.839847|3.131835|2.336944|1.535014|1.426250|1.300354|1.265257|1.339395|1.480486|1.577733|1.542189|1.515625|17.147391|2.997412|4.091832|5.084120|4.467258|5.004595|4.966885|6.835400|7.959237|13.766434|36.858105| |2.185883|2.253241|0.063996|1.947483|3.334026|2.436189|1.589665|1.485764|1.347140|1.299178|1.367077|1.514612|1.596493|1.551887|1.519334|18.721903|3.302608|4.412618|5.469293|5.027200|5.689841|5.745479|7.885620|6.889717|7.941742|13.759809|36.858105| |2.596160|2.686509|0.076241|2.259269|3.841101|2.783911|1.786283|1.660135|1.487842|1.425957|1.503750|1.684472|1.774987|1.716986|1.668710|22.959861|4.304814|5.669155|7.335849|7.547393|7.976790|7.694511|13.709003|7.986899|6.900653|7.968637|13.783626|36.858105| 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