Version2.4 2021-05-20T05:12:20Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 09-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOc1ccccc1[C@@H]2C(=C(C(=O)N2CC=C)[O-])C(=O)c3ccc(cc3)F C40027990 RHF 6-31G(d) (6D,7F) CCOc1ccccc1[C@@H]2C(=C(C(=O)N2CC=C)[O-])C(=O)c3ccc(cc3)F C01[X(C22H19F1N1O4)] 135 C1 458 C=CCN1C(=O)C(=C([C@H]1c1ccccc1OCC)C(=O)c1ccc(cc1)F)[O-] C=CCN1C(=O)C(=C([C@H]1c1ccccc1OCC)C(=O)c1ccc(cc1)F)[O-] CCOc1ccccc1[C@H]2N(CC=C)C(=O)C(=C2C(=O)c3ccc(F)cc3)[O-] InChIKey=OOORJUPOYZNOQB-LJQANCHMSA-M InChI=1S/C22H20FNO4/c1-3-13-24-19(16-7-5-6-8-17(16)28-4-2)18(21(26)22(24)27)20(25)14-9-11-15(23)12-10-14/h3,5-12,19,26H,1,4,13H2,2H3/p-1/t19-/m1/s1 InChI=1/C22H20FNO4/c1-3-13-24-19(16-7-5-6-8-17(16)28-4-2)18(21(26)22(24)27)20(25)14-9-11-15(23)12-10-14/h3,5-12,19,26H,1,4,13H2,2H3/p-1/t19-/m1/s1/fC22H19FNO4/h26h/q-1 CCOc1ccccc1[C@@H]2C(=C(C(=O)N2CC=C)[O-])C(=O)c3ccc(cc3)F C01[X(C22H19F1N1O4)] 135 C01 458 C=CCN1C(=O)C(=C([C@H]1c1ccccc1OCC)C(=O)c1ccc(cc1)F)[O-] C=CCN1C(=O)[C]([C]([C](=O)[C]2[CH][CH][C]([CH][CH]2)F)[C@H]1[C]1[CH][CH][CH][CH][C]1OCC)=O CCO[C]1[CH][CH][CH][CH][C]1[C@@H]2[C](C(=O)[C]3[CH][CH][C](F)[CH][CH]3)C(=O)C(=O)N2CC=C InChIKey=WHMAKJWCGZGCCM-LJQANCHMSA-N InChI=1S/C22H19FNO4/c1-3-13-24-19(16-7-5-6-8-17(16)28-4-2)18(21(26)22(24)27)20(25)14-9-11-15(23)12-10-14/h3,5-12,19H,1,4,13H2,2H3/t19-/m1/s1 InChI=1/C22H19FNO4/c1-3-13-24-19(16-7-5-6-8-17(16)28-4-2)18(21(26)22(24)27)20(25)14-9-11-15(23)12-10-14/h3,5-12,19H,1,4,13H2,2H3/t19-/m1/s1 2586.5573884182 -1297.5271272 1-A 11279.3315 100 358 458 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.21366 -20.47094 -20.39720 -20.38410 -20.37187 -15.46266 -11.22183 -11.20544 -11.18564 -11.18466 -11.17320 -11.16950 -11.15598 -11.14863 -11.13825 -11.13452 -11.13320 -11.13094 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526.5807 555.4476 569.6051 591.9121 596.1560 606.5399 657.6803 665.3623 676.6844 695.4351 745.3731 769.7982 771.6279 832.3999 844.6538 858.7224 870.4417 890.3087 893.7788 896.2171 903.7688 915.2117 916.1411 947.8395 955.6714 980.0131 998.5802 1003.6041 1023.0792 1061.1121 1068.8002 1074.9762 1079.9562 1099.9349 1102.9418 1117.3154 1141.1105 1146.4426 1156.1876 1162.7754 1185.0880 1203.5712 1210.1533 1230.7248 1245.6139 1264.4268 1280.3427 1290.3208 1298.3682 1301.7672 1312.9295 1338.8234 1361.7653 1369.8869 1374.4235 1407.4194 1417.2794 1431.1880 1434.8103 1445.9778 1466.8445 1510.3160 1514.7368 1537.5796 1543.9524 1563.5804 1588.5398 1595.6527 1611.9042 1618.5488 1628.9122 1632.4808 1646.9166 1663.9992 1692.6988 1694.3430 1752.6742 1780.0798 1802.1043 1807.0534 1812.8118 1874.2105 1887.1341 1959.4520 3186.0382 3203.8598 3244.8201 3259.5568 3273.8875 3280.6925 3290.4963 3318.1509 3320.5917 3339.9623 3345.0760 3358.1967 3372.2714 3379.0504 3386.1480 3388.7611 3397.3418 3418.0296 3461.3636 6.6575 4.6141 4.7685 4.1193 5.4383 3.5644 5.2102 4.9024 7.0479 2.5187 5.7353 3.3574 2.6309 7.2332 4.8425 4.9899 4.9343 2.9021 3.9052 1.7422 4.8642 5.5478 3.7778 5.5116 11.6809 4.5088 2.9561 5.7923 4.2571 4.0176 3.1186 5.7859 4.8705 3.4586 3.7747 3.8899 4.7854 4.6902 6.3356 4.5680 6.2333 7.0912 3.9182 4.0180 2.4589 4.4660 2.0186 4.5610 2.3990 1.1867 5.9675 3.0933 6.7265 1.8212 2.0899 3.7487 2.1936 1.7699 1.6812 2.3219 2.1368 1.3642 1.5653 1.4218 2.9649 1.3167 1.4236 2.4744 2.4189 1.6733 2.8868 1.9018 1.6581 2.6523 2.3975 2.5700 2.2797 2.4634 1.2169 1.9149 4.0727 1.5326 1.5391 2.1986 2.5649 3.6165 2.8145 1.9844 4.4371 1.3035 1.1051 1.3158 1.8976 1.3506 1.5223 2.4012 1.2479 3.0672 1.3785 1.2564 3.4393 2.1561 1.0443 1.2302 1.0676 2.4602 2.6214 1.1218 9.8698 6.1094 7.2888 5.8446 5.6247 4.2412 12.5901 12.0345 1.0690 1.0395 1.0594 1.1030 1.0851 1.1012 1.1063 1.0606 1.0968 1.0863 1.0948 1.0918 1.0964 1.0918 1.0927 1.0943 1.1159 1.0933 1.0934 0.0022 0.0026 0.0038 0.0042 0.0070 0.0063 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9.4079 2.6987 1.4325 0.8502 5.0108 8.5093 10.9320 4.7211 3.7237 3.4746 0.9470 2.6533 1.0259 1.5424 0.3281 8.1762 1.6675 0.3300 9.9539 0.4354 10.0097 20.2721 8.7740 13.3043 6.6397 55.7512 5.8004 10.7648 2.0251 10.3706 10.3500 14.0529 11.1868 13.9118 37.1750 32.3521 1.1991 41.9749 21.7825 29.0408 14.3072 6.5290 43.4156 41.7878 5.3621 3.4319 11.4989 22.7408 54.6863 0.0199 3.8862 9.1664 0.3840 7.1931 5.1342 3.5049 17.2105 50.2480 18.3825 9.8235 23.5054 15.5540 5.8835 30.8591 65.6442 43.1067 6.8299 16.1648 4.7430 0.7014 17.9265 282.9196 38.0841 75.3710 86.8704 102.3982 1.5781 0.9503 1.6283 77.6255 50.3729 139.7666 413.1937 14.2435 200.7485 48.1795 42.8466 255.5285 7.6533 1.4439 43.6895 3.4772 55.3864 92.4180 3.6496 551.3156 24.4560 240.4081 92.9336 91.1418 5.9172 338.1637 603.5090 61.8457 49.1231 33.6223 48.4818 20.7038 47.9078 10.3033 20.3267 5.0750 3.8825 10.6115 41.9253 54.1435 20.2235 16.2193 13.3291 33.1399 5.9172 3.3323 3.4712 6.1330 1.8015 2.7604 1.6602 2.0689 3.6958 1.6894 2.1283 1.7504 1.0861 4.5792 2.0087 0.8985 2.7155 1.1337 0.6900 0.4047 1.9900 0.4429 2.3881 1.9494 1.6380 4.3533 1.2543 2.9088 3.9702 0.8982 1.1829 0.9262 0.4853 3.5209 4.9705 1.1437 2.0673 2.9837 3.5380 1.4321 2.3325 1.5988 4.6253 5.9743 0.6256 0.4051 9.0382 8.6448 4.1685 9.2011 1.6969 0.3518 9.0130 5.2514 10.1996 7.6606 13.7074 0.7735 0.6438 3.0727 5.4804 8.2991 6.5709 3.2442 0.7793 3.3850 1.1273 0.6880 0.2342 0.2165 21.8622 5.4813 3.3430 3.5210 5.0575 6.7450 5.9231 6.4181 8.0528 23.6326 7.9305 7.1691 1.5474 1.4944 2.6103 6.5034 9.4189 6.7031 11.6345 4.9564 27.0899 15.3004 15.8938 0.9340 11.6792 4.8932 6.4808 14.0251 1.1984 1.8849 2.2488 14.0750 13.0914 1.1519 24.9763 12.4841 16.0553 2.1978 4.9721 6.1684 65.3627 10.7891 22.1155 26.4878 82.1945 26.2551 47.0547 31.4298 51.9237 153.0187 69.2596 100.3840 47.0900 50.6545 48.2622 71.2932 43.0762 65.2819 85.0734 106.8884 164.5742 133.6849 110.1281 102.6871 63.6834 65.6947 39.3943 0.7499 0.7437 0.7499 0.7499 0.7384 0.7309 0.7381 0.7222 0.7095 0.7342 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6 6 8 6 8 6 6 6 6 6 6 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 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 7070.6288 15891.6138 17868.5611 0.99992 0.00683 -0.01085 -0.00703 0.99979 -0.01914 0.01072 0.01921 0.99976 1 0.01225 0.00545 0.00485 0.25524 0.11357 0.10100 33.71 44.70 52.99 60.08 67.12 78.68 94.11 110.48 132.77 152.33 157.46 165.41 179.53 231.52 246.03 267.33 338.86 364.69 369.67 409.42 445.31 453.67 497.26 511.18 541.12 549.17 580.50 607.04 640.76 658.33 677.81 747.38 757.63 799.17 819.53 851.63 857.74 872.68 946.26 957.31 973.60 1000.58 1072.43 1107.57 1110.20 1197.64 1215.27 1235.51 1252.37 1280.96 1285.95 1289.46 1300.32 1316.79 1318.12 1363.73 1375.00 1410.02 1436.73 1443.96 1471.98 1526.70 1537.77 1546.65 1553.82 1582.56 1586.89 1607.57 1641.80 1649.48 1663.50 1672.97 1705.08 1731.67 1741.14 1770.74 1792.16 1819.23 1842.13 1856.48 1868.06 1872.95 1889.01 1926.27 1959.28 1970.96 1977.49 2024.96 2039.15 2059.16 2064.37 2080.44 2110.46 2173.01 2179.37 2212.23 2221.40 2249.64 2285.55 2295.79 2319.17 2328.73 2343.64 2348.78 2369.55 2394.12 2435.42 2437.78 2521.71 2561.14 2592.83 2599.95 2608.23 2696.57 2715.17 2819.21 4584.00 4609.64 4668.57 4689.78 4710.39 4720.18 4734.29 4774.08 4777.59 4805.46 4812.82 4831.70 4851.95 4861.70 4871.91 4875.67 4888.02 4917.78 4980.13 0.392894 0.416713 0.417657 0.336415 -1297.134233 -1297.110414 -1297.109470 -1297.190712 2.724870D-04 MUNgauss RevisionA2.1 retrievium 20-May-2021 DUDE CCOc1ccccc1[C@@H]2C(=C(C(=O)N2CC=C)[O-])C(=O)c3ccc(cc3)F C40027990 RHF 6-31G(d) (6D,10F) C1 380.129812 |X|Y|Z| 50.768621 39.682419 84.422193 55.405139 18 6 7 17 1 |36.858105| |12.569979|36.858105| |8.047268|13.434604|73.516695| |5.236410|8.083504|24.785450|36.858105| |4.267686|6.027716|14.340799|13.700115|36.858105| |3.292815|4.323355|9.324642|7.922243|13.802866|36.858105| |3.000136|3.857339|8.199101|6.888306|7.972351|13.731126|36.858105| |3.289576|4.272852|9.294062|8.009515|6.928341|7.956236|13.789325|36.858105| |4.257200|5.873620|14.111989|13.701254|7.868825|6.787518|7.852230|13.678913|36.858105| |4.287518|5.355435|11.604554|7.436965|4.961098|4.392190|4.986044|7.516015|12.438991|36.858105| |5.421296|6.617092|13.865149|7.259206|4.749848|3.967475|4.182696|5.607984|8.939865|17.620737|0.500000| |3.516578|4.223195|8.041973|5.067076|3.877768|3.682315|4.339008|6.239219|7.400432|12.543846|0.244628|36.858105| |2.900238|3.296154|6.373975|3.937365|3.195963|3.132305|3.723338|5.066820|5.373208|7.929308|0.169837|13.514372|36.858105| |2.931185|3.264037|6.693211|4.086278|3.292006|3.187397|3.732173|5.026353|5.487867|8.096986|0.174182|8.096701|12.371893|36.858105| |2.549617|2.756474|5.596710|3.350784|2.820696|2.766725|3.186255|4.012677|4.193451|5.432437|0.128687|5.419235|7.752880|15.848473|73.516695| |3.538718|4.050135|8.935421|5.503530|4.117462|3.811360|4.368662|6.143509|7.768302|13.041824|0.254130|8.179814|8.170327|14.124885|14.919254|53.358707| |3.521772|3.848914|8.910867|5.155471|4.022087|3.637524|3.927046|4.959600|6.095858|7.457587|0.189279|5.111667|5.115886|7.790872|11.959195|17.965448|36.858105| |3.726929|3.746590|8.203245|4.240095|3.376102|2.981316|3.087727|3.707230|4.570808|5.738246|0.171876|4.302110|4.294437|5.881735|9.764922|10.556350|12.630153|36.858105| |4.269985|4.017662|8.772492|4.173660|3.380308|2.889840|2.867070|3.307021|4.111649|4.761795|0.152211|3.623820|3.454422|4.273281|7.083365|7.409768|7.602563|14.445499|36.858105| |2.485947|2.762783|5.204741|3.172292|2.691522|2.687538|3.166846|4.037176|4.065092|5.279729|0.123792|7.865758|15.665752|7.971069|11.809304|7.491270|3.982832|3.509694|2.902828|73.516695| 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