Version2.4 2021-05-26T20:41:01Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 29-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1ccc(cc1)n2c(=O)c3ccc(cc3[nH]c2=O)[C@@H]4N[C@H](NO4)c5cccc(c5)Br C64870164 RHF 6-31G(d) (6D,7F) COc1ccc(cc1)n2c(=O)c3ccc(cc3[nH]c2=O)[C@@H]4N[C@H](NO4)c5cccc(c5)Br C01[X(C23H19Br1N4O4)] 147 C1 533 COc1ccc(cc1)n1c(=O)[nH]c2c(c1=O)ccc(c2)[C@H]1ON[C@@H](N1)c1cccc(c1)Br COc1ccc(cc1)n1c(=O)[nH]c2c(c1=O)ccc(c2)[C@H]1ON[C@@H](N1)c1cccc(c1)Br COc1ccc(cc1)N2C(=O)Nc3cc(ccc3C2=O)[C@@H]4N[C@H](NO4)c5cccc(Br)c5 InChIKey=KYDIGGQWDTVEBL-NHCUHLMSSA-N InChI=1S/C23H19BrN4O4/c1-31-17-8-6-16(7-9-17)28-22(29)18-10-5-14(12-19(18)25-23(28)30)21-26-20(27-32-21)13-3-2-4-15(24)11-13/h2-12,20-21,26-27H,1H3,(H,25,30)/t20-,21-/m1/s1 InChI=1/C23H19BrN4O4/c1-31-17-8-6-16(7-9-17)28-22(29)18-10-5-14(12-19(18)25-23(28)30)21-26-20(27-32-21)13-3-2-4-15(24)11-13/h2-12,20-21,26-27H,1H3,(H,25,30)/t20-,21-/m1/s1/f/h25H COc1ccc(cc1)n2c(=O)c3ccc(cc3[nH]c2=O)[C@@H]4N[C@H](NO4)c5cccc(c5)Br C01[X(C23H19Br1N4O4)] 147 C01 533 COc1ccc(cc1)n1c(=O)[nH]c2c(c1=O)ccc(c2)[C@H]1ON[C@@H](N1)c1cccc(c1)Br CO[C]1[CH][CH][C]([CH][CH]1)N1C(=O)N[C]2[C]([CH][CH][C]([CH]2)[C@H]2ON[C@@H](N2)[C]2[CH][CH][CH][C]([CH]2)Br)C1=O CO[C]1[CH][CH][C]([CH][CH]1)N2C(=O)N[C]3[CH][C]([CH][CH][C]3C2=O)[C@@H]4N[C@H](NO4)[C]5[CH][CH][CH][C](Br)[CH]5 InChIKey=KYDIGGQWDTVEBL-NHCUHLMSSA-N InChI=1S/C23H19BrN4O4/c1-31-17-8-6-16(7-9-17)28-22(29)18-10-5-14(12-19(18)25-23(28)30)21-26-20(27-32-21)13-3-2-4-15(24)11-13/h2-12,20-21,26-27H,1H3,(H,25,30)/t20-,21-/m1/s1 InChI=1/C23H19BrN4O4/c1-31-17-8-6-16(7-9-17)28-22(29)18-10-5-14(12-19(18)25-23(28)30)21-26-20(27-32-21)13-3-2-4-15(24)11-13/h2-12,20-21,26-27H,1H3,(H,25,30)/t20-,21-/m1/s1/f/h25H 3345.6234756365 -3969.155084 1-A 31628.8544 126 407 533 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378.3118 435.0283 437.9850 455.2373 471.5952 473.7916 485.3801 500.4851 502.2527 525.2058 543.0349 570.6454 585.9456 591.0980 602.0521 621.5370 649.9166 673.5693 701.7212 720.4143 723.9964 740.3899 764.2697 769.4476 777.9540 804.6486 818.2581 854.6938 865.5571 872.2640 876.1753 884.3988 895.5644 917.5057 935.9936 942.0403 963.8588 967.7301 982.4084 1005.6612 1028.3964 1050.0731 1058.8813 1064.5703 1068.7221 1085.9292 1088.8402 1102.5551 1109.3746 1126.0388 1128.1138 1131.8663 1152.5702 1178.1655 1186.0631 1189.7576 1200.3914 1205.1887 1214.7373 1219.3019 1235.4785 1242.0445 1274.9222 1275.9328 1290.8166 1294.3500 1295.3763 1315.7583 1333.8292 1339.2567 1344.8775 1352.7612 1391.6195 1412.9824 1422.8617 1435.9261 1441.2545 1452.0753 1452.4242 1462.5888 1498.3550 1512.5848 1550.8109 1571.4838 1577.2965 1581.7325 1606.2589 1631.5487 1642.7376 1651.2971 1656.1991 1660.0797 1660.5136 1696.7948 1700.0875 1773.4593 1784.8251 1785.5597 1802.1870 1822.7592 1830.7548 1958.0222 2002.0147 3209.2057 3260.4335 3268.8354 3272.3530 3329.0579 3367.2228 3374.2637 3379.5122 3380.1208 3401.7309 3405.0502 3408.3326 3410.9953 3417.3947 3419.0172 3426.9939 3711.2514 3751.3804 3872.9128 6.0273 8.0826 7.8306 4.1700 6.7080 5.7571 5.5732 6.5108 4.3393 6.7745 6.5216 7.5684 6.7108 6.0711 5.3067 4.8466 5.2670 4.8542 4.0418 2.5509 1.7224 6.3298 6.5433 8.2100 6.9505 5.7296 5.8463 4.7512 6.6049 3.0684 7.6856 3.1916 3.8641 6.3404 4.7922 4.4234 4.3416 1.5266 2.4022 3.0760 6.0953 5.0920 3.9072 6.7464 5.1824 6.0681 6.0910 7.2937 2.6189 4.2630 3.6234 3.5772 8.9774 5.4253 4.3588 4.8127 2.7182 2.2276 1.2805 2.1698 2.8608 3.4078 1.5246 1.5370 2.8257 3.1845 1.6518 1.6552 1.6444 1.8234 5.9425 1.3521 3.0920 2.7851 1.4461 1.4069 2.4583 3.6996 2.7357 4.9014 2.1081 1.7874 1.9973 2.3069 3.5838 2.4550 2.7950 3.0443 4.3638 1.7500 1.2669 1.3522 1.3242 1.5775 2.2408 2.2977 2.9996 6.5315 2.0899 1.9265 4.3458 1.3865 1.3989 1.3128 1.3040 1.4546 1.8380 1.6825 3.4728 2.6982 3.0428 1.2327 1.2035 1.7027 1.0477 3.2456 1.6064 1.0646 2.8345 2.5958 5.5682 7.5518 6.6392 5.5816 5.6854 5.8323 10.8975 10.3926 1.0343 1.0883 1.0873 1.1076 1.1019 1.0924 1.0902 1.0913 1.0913 1.0961 1.0951 1.0907 1.0937 1.0942 1.0927 1.0951 1.0770 1.0761 1.0789 0.0004 0.0008 0.0014 0.0012 0.0032 0.0047 0.0123 0.0211 0.0208 0.0393 0.0631 0.0832 0.0826 0.1017 0.1095 0.1227 0.1460 0.1564 0.1676 0.1169 0.0806 0.3540 0.3865 0.5143 0.4440 0.4831 0.6519 0.5370 0.8065 0.4021 1.0165 0.4430 0.5703 0.9423 0.7788 0.7685 0.8330 0.3088 0.4945 0.6569 1.3873 1.2672 1.0444 1.9573 1.5847 1.8740 1.9673 2.5101 0.9136 1.5201 1.3822 1.4112 3.8639 2.3948 1.9539 2.1768 1.2527 1.0526 0.6351 1.1200 1.4958 1.8653 0.8413 0.8740 1.6837 1.9843 1.0731 1.0935 1.0980 1.2271 4.1288 0.9445 2.2146 2.0195 1.0804 1.0549 1.8556 2.8956 2.2373 4.0624 1.7582 1.5174 1.7092 2.0056 3.1392 2.2079 2.5405 2.9155 4.1857 1.7180 1.2505 1.3368 1.3507 1.6535 2.3680 2.4485 3.2341 7.4525 2.4584 2.2980 5.2794 1.6969 1.7379 1.6317 1.6435 1.9241 2.4777 2.3841 5.0530 3.9550 4.4853 1.8738 1.8875 2.7072 1.6832 5.2453 2.6083 1.7295 4.8083 4.4203 10.3183 14.1740 12.4713 10.6810 11.1294 11.5174 24.6157 24.5418 6.2760 6.8166 6.8450 6.9879 7.1954 7.2975 7.3132 7.3435 7.3460 7.4733 7.4806 7.4655 7.4973 7.5288 7.5255 7.5778 8.7396 8.9222 9.5351 0.2178 0.3094 0.3616 0.5021 0.4782 0.6494 1.0472 3.5460 2.7806 0.0410 0.4461 2.2692 1.6555 3.1152 0.5957 6.0415 3.9601 3.4543 4.2526 1.0552 2.3171 0.2909 7.5879 0.1596 1.7602 5.6326 0.1272 1.9561 23.0628 0.6484 34.3934 1.5783 3.2186 7.0816 2.9736 5.1894 6.3593 70.5378 49.1209 22.3164 4.7271 17.5799 15.8710 2.4955 13.5871 30.8295 2.5326 14.9211 16.9459 6.8906 10.1669 28.9028 23.1244 52.2002 22.4207 25.2265 33.8723 25.8785 4.6308 48.8390 23.8262 33.9433 12.6476 23.3430 12.0711 78.1707 16.9079 3.3741 7.6529 37.2701 7.4283 1.7919 7.1842 1.6253 3.0443 4.2020 22.7336 3.1391 22.4506 50.9388 10.3445 13.8604 3.1058 20.2895 31.6114 53.9065 69.4123 14.8665 82.3311 41.7693 2.9182 32.9082 7.2502 45.6608 13.0031 15.4943 2.4059 58.8674 12.2355 39.8801 581.4178 5.0370 0.4073 3.1414 1.0568 9.1135 247.7566 2.9189 563.2625 50.4144 28.1605 23.1820 51.7599 35.8145 4.6017 167.6460 29.9925 22.7231 232.0572 114.2603 18.2057 65.1535 17.6315 15.5048 38.0579 341.1331 860.2716 511.8102 52.5428 27.9550 23.3573 53.1268 47.2511 4.4995 13.3129 17.4641 6.8122 7.8462 6.3040 0.2005 11.9415 3.3657 0.0641 0.8311 1.5280 2.6498 83.8496 0.6231 0.8766 1.8797 7.0571 3.3408 2.7316 0.8491 2.8354 1.6002 0.9981 0.2596 0.8737 1.4195 1.4540 1.2955 1.8817 1.5511 4.8767 0.5409 0.6991 0.3719 3.5326 2.0379 3.4688 3.4530 1.3029 3.8198 0.8493 2.7628 0.0098 0.6995 0.3615 1.2112 1.5017 1.4823 0.1460 0.4639 1.0991 1.5682 0.2348 6.1727 1.5031 1.3243 7.5907 1.0288 9.4947 0.7542 17.2300 1.3711 0.8772 0.2473 3.2004 0.3524 2.7971 4.8946 6.5955 17.8165 10.8457 2.3819 3.1477 1.1779 9.0704 1.4329 1.4041 9.8512 8.4168 4.1200 1.8910 0.6910 5.7605 40.9259 0.2850 2.6355 2.7654 1.7802 1.0532 14.9251 9.6499 10.4476 2.2429 1.1919 1.6993 1.9202 16.9485 9.4017 6.0860 5.5233 3.3740 9.1851 4.2170 4.7280 1.9587 1.1141 4.3670 2.9526 15.9749 0.6681 76.7697 4.8011 8.8539 17.7575 6.2013 5.6400 2.5205 6.6974 8.2756 7.2322 1.0398 12.5577 5.9704 5.6136 1.4516 7.9381 2.2584 26.7013 24.8857 10.2297 10.1397 1.5355 0.6851 9.2143 29.1306 8.1711 25.4386 89.5144 101.8766 23.3593 65.8273 108.7206 90.2059 108.6922 44.3632 157.7502 58.5310 99.4239 30.1778 68.5789 133.9072 112.7046 43.9210 113.9093 92.0848 50.4192 104.2129 112.0031 91.4692 65.0907 0.7495 0.7475 0.7492 0.7495 0.7496 0.7411 0.7470 0.6450 0.7337 0.7499 0.3697 0.2279 0.7295 0.6291 0.7402 0.5043 0.6397 0.6549 0.7100 0.7500 0.7500 0.4125 0.7482 0.1793 0.4139 0.6385 0.7354 0.7213 0.4715 0.7491 0.6893 0.7373 0.5183 0.7458 0.1079 0.6404 0.2738 0.5499 0.4109 0.7375 0.1483 0.2781 0.6386 0.7427 0.7468 0.1702 0.2483 0.1720 0.2232 0.2019 0.7161 0.4701 0.3443 0.6226 0.1863 0.0900 0.1204 0.0466 0.7480 0.5905 0.6951 0.2783 0.7429 0.5516 0.1742 0.2353 0.3987 0.4031 0.5635 0.7454 0.1098 0.7044 0.5142 0.4003 0.2753 0.2271 0.3376 0.0793 0.1806 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0.3702 0.5047 0.1469 0.3060 0.8251 0.7788 0.2085 0.7851 0.6767 0.5139 0.7085 0.6534 0.6894 0.0585 0.2719 0.8553 0.7239 0.8221 0.6260 0.8330 0.5928 0.4650 0.3333 0.3927 0.4315 0.3001 0.6038 0.3435 0.8490 0.8405 0.3684 0.7545 0.6153 0.5249 0.4175 0.3803 0.3599 0.8078 0.8553 0.8571 0.3389 0.6600 0.8106 0.3707 0.7919 0.8518 0.5876 0.8563 0.7688 0.6733 0.7204 0.4045 0.3236 0.0432 0.4047 0.2882 0.8570 0.6495 0.4039 0.6475 0.4979 0.8532 0.3395 0.4532 0.7450 0.3271 0.2801 0.3521 0.2879 0.4497 0.4067 0.2724 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 6 8 6 6 6 6 6 6 7 6 8 6 6 6 6 6 6 7 1 6 8 6 1 7 6 1 7 8 6 6 6 6 6 6 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 15.99491 12.00000 1.00783 14.00307 12.00000 1.00783 14.00307 15.99491 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 5792.1345 55866.2977 60314.4909 0.99985 -0.01705 0.00197 0.01705 0.99985 0.00092 -0.00198 -0.00089 1.00000 1 0.01495 0.00155 0.00144 0.31158 0.03230 0.02992 15.75 18.31 25.18 32.14 41.12 53.74 88.11 106.78 129.85 142.75 184.41 196.54 207.93 242.63 269.27 298.25 312.07 336.42 381.70 401.35 405.44 443.28 455.58 469.14 473.73 544.31 625.91 630.16 654.98 678.52 681.68 698.35 720.09 722.63 755.65 781.31 821.03 843.04 850.46 866.22 894.25 935.09 969.12 1009.62 1036.52 1041.67 1065.26 1099.61 1107.06 1119.30 1157.71 1177.29 1229.71 1245.34 1254.99 1260.62 1272.45 1288.52 1320.09 1346.69 1355.39 1386.78 1392.35 1413.47 1446.92 1479.63 1510.82 1523.49 1531.68 1537.65 1562.41 1566.60 1586.33 1596.14 1620.12 1623.10 1628.50 1658.29 1695.12 1706.48 1711.80 1727.10 1734.00 1747.74 1754.30 1777.58 1787.03 1834.33 1835.78 1857.20 1862.28 1863.76 1893.08 1919.08 1926.89 1934.98 1946.32 2002.23 2032.97 2047.18 2065.98 2073.64 2089.21 2089.71 2104.34 2155.80 2176.27 2231.27 2261.01 2269.38 2275.76 2311.05 2347.43 2363.53 2375.85 2382.90 2388.48 2389.11 2441.31 2446.05 2551.61 2567.97 2569.02 2592.95 2622.54 2634.05 2817.16 2880.45 4617.33 4691.04 4703.13 4708.19 4789.77 4844.68 4854.81 4862.36 4863.24 4894.33 4899.11 4903.83 4907.66 4916.87 4919.20 4930.68 5339.66 5397.40 5572.26 0.423629 0.448631 0.449575 0.362072 -3968.731455 -3968.706453 -3968.705509 -3968.793012 2.934865D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE COc1ccc(cc1)n2c(=O)c3ccc(cc3[nH]c2=O)[C@@H]4N[C@H](NO4)c5cccc(c5)Br C64870164 RHF 6-31G(d) (6D,10F) C1 494.058966 |X|Y|Z| 52.159794 23.277093 168.425300 58.914742 27 6 7 8 22 4 1 |36.858105| |13.613539|73.516695| |8.017503|25.151556|36.858105| |5.261641|14.593592|13.669614|36.858105| |3.990942|9.430679|7.937797|13.849720|36.858105| |3.797624|8.226069|6.869000|7.954335|13.734587|36.858105| |4.518108|9.251067|7.946802|6.899822|7.975392|13.856056|36.858105| |6.732843|14.002351|13.747529|7.926597|6.874713|7.933094|13.717587|36.858105| |2.961980|6.095108|4.521624|5.134113|7.780315|13.231318|7.804976|5.122114|53.358707| |2.650981|5.349641|3.794384|4.231317|5.822930|7.834053|5.814509|4.215565|18.568624|36.858105| |2.777386|5.610245|3.953995|4.355654|5.680706|7.043969|5.668707|4.338354|11.478972|15.972796|73.516695| |2.209331|4.356569|2.953491|3.240209|4.162812|5.068152|4.155511|3.229313|10.658132|12.906728|14.418770|36.858105| |1.988453|3.868928|2.550387|2.759804|3.369390|3.874746|3.359846|2.749353|6.980837|7.657494|11.940008|13.710031|36.858105| |1.747009|3.360789|2.170709|2.328898|2.765888|3.100497|2.759506|2.321322|5.359350|5.070379|8.037773|7.919148|13.813610|36.858105| |1.678808|3.222826|2.076503|2.226756|2.643204|2.963518|2.639637|2.221087|5.171949|4.483471|6.772119|6.869888|7.955460|13.670223|36.858105| |1.803382|3.484608|2.274229|2.453902|2.973567|3.399697|2.971334|2.448327|6.226799|5.070358|7.127868|7.914697|6.871354|7.901687|13.756344|36.858105| |2.074638|4.065359|2.726155|2.978628|3.772615|4.519971|3.770343|2.971121|9.343603|7.684417|9.470470|13.733625|7.938305|6.857599|7.941832|13.711567|36.858105| |2.241016|4.423884|3.008483|3.301470|4.259514|5.226176|4.265418|3.296552|11.109143|6.854392|8.527379|8.018549|5.221282|4.582505|5.189288|7.887070|13.808694|53.358707| |2.095745|4.098547|2.732414|2.968372|3.686613|4.325749|3.689112|2.963709|8.072866|5.047954|6.820347|5.800468|4.269861|4.007397|4.759731|7.247645|9.203590|26.036434|0.500000| |2.657614|5.361716|3.805714|4.239835|5.835691|7.888764|5.853950|4.234372|18.665555|7.718726|9.559432|6.718431|4.509047|3.766243|3.934760|5.148533|7.797448|18.955763|0.265449|36.858105| |2.775001|5.598298|3.943986|4.335008|5.643393|7.021209|5.670452|4.335721|11.413263|5.355688|7.476510|4.729980|3.516974|3.066296|3.236481|4.099255|5.417808|11.613623|0.220963|15.973352|73.516695| |1.483758|2.821197|1.785877|1.898618|2.195765|2.408530|2.193519|1.894595|4.000023|3.305242|5.211316|4.442951|5.019012|7.508004|12.573488|7.652964|5.048098|5.287063|0.105620|3.084623|4.746482|36.858105| |1.438678|2.746836|1.731776|1.856631|2.143566|2.310770|2.085850|1.816198|3.803032|3.070537|4.840734|4.005771|4.336069|5.916735|8.912722|6.828315|4.646283|5.086289|0.104119|2.977386|4.649824|17.609741|0.500000| |1.436059|2.701719|1.702511|1.782762|2.037984|2.258305|2.104301|1.824530|3.697847|2.958954|4.673748|3.804826|4.060900|5.367152|7.741403|6.336732|4.422919|4.943449|0.102044|2.907762|4.573739|13.157336|0.254679|53.358707| 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