Version2.2 2021-02-18T05:48:55Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 24-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(=O)C3=C(C2=O)OC(=C([C@@H]3c4ccc(cc4)C(F)(F)F)C#N)N C00756571 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)C(=O)C3=C(C2=O)OC(=C([C@@H]3c4ccc(cc4)C(F)(F)F)C#N)N C01[X(C21H11F3N2O3)] 114 C1 457 N#CC1=C(N)OC2=C([C@H]1c1ccc(cc1)C(F)(F)F)C(=O)c1c(C2=O)cccc1 N#CC1=C(N)OC2=C([C@H]1c1ccc(cc1)C(F)(F)F)C(=O)c1c(C2=O)cccc1 NC1=C(C#N)[C@H](c2ccc(cc2)C(F)(F)F)C3=C(O1)C(=O)c4ccccc4C3=O InChIKey=CDQPVDQSEWSIGS-HNNXBMFYSA-N InChI=1S/C21H11F3N2O3/c22-21(23,24)11-7-5-10(6-8-11)15-14(9-25)20(26)29-19-16(15)17(27)12-3-1-2-4-13(12)18(19)28/h1-8,15H,26H2/t15-/m0/s1 InChI=1/C21H11F3N2O3/c22-21(23,24)11-7-5-10(6-8-11)15-14(9-25)20(26)29-19-16(15)17(27)12-3-1-2-4-13(12)18(19)28/h1-8,15H,26H2/t15-/m0/s1 c1ccc2c(c1)C(=O)C3=C(C2=O)OC(=C([C@@H]3c4ccc(cc4)C(F)(F)F)C#N)N C01[X(C21H11F3N2O3)] 114 C01 457 N#CC1=C(N)OC2=C([C@H]1c1ccc(cc1)C(F)(F)F)C(=O)c1c(C2=O)cccc1 N#CC1=C(N)OC2=C([C@H]1[C]1[CH][CH][C]([CH][CH]1)C(F)(F)F)C(=O)[C]1[C]([CH][CH][CH][CH]1)C2=O NC1=C(C#N)[C@H]([C]2[CH][CH][C]([CH][CH]2)C(F)(F)F)C3=C(O1)C(=O)[C]4[CH][CH][CH][CH][C]4C3=O InChIKey=CDQPVDQSEWSIGS-HNNXBMFYSA-N InChI=1S/C21H11F3N2O3/c22-21(23,24)11-7-5-10(6-8-11)15-14(9-25)20(26)29-19-16(15)17(27)12-3-1-2-4-13(12)18(19)28/h1-8,15H,26H2/t15-/m0/s1 InChI=1/C21H11F3N2O3/c22-21(23,24)11-7-5-10(6-8-11)15-14(9-25)20(26)29-19-16(15)17(27)12-3-1-2-4-13(12)18(19)28/h1-8,15H,26H2/t15-/m0/s1 2637.0765794618 -1433.4647126 1-A 12167.1008 101 356 457 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.33464 -26.33189 -26.32769 -20.66780 -20.59571 -20.58792 -15.61195 -15.56816 -11.49926 -11.39662 -11.37500 -11.36913 -11.35590 -11.28937 -11.28577 -11.27997 -11.27861 -11.27491 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396.07218 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 7.8666 22.0369 27.0438 36.0721 51.4395 67.3300 86.6690 107.7011 116.8761 135.8310 160.2011 176.4123 197.9356 210.5166 240.8199 275.5604 290.7199 298.9043 310.8105 348.8901 380.9697 406.5139 414.2373 422.1810 438.7638 446.6250 458.3048 468.8479 485.2578 493.8744 503.2174 511.9058 559.8367 574.1160 582.1113 624.9728 629.6565 647.3262 663.6724 679.4589 694.8718 711.8436 735.8810 744.7434 773.0792 775.0975 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5.6193 4.1461 6.0945 5.5881 5.4842 5.8730 1.7946 4.2990 1.3798 2.1110 3.5156 1.3618 4.4062 1.4037 1.3845 3.5167 1.3770 2.4149 1.3587 3.0700 5.0825 4.0246 2.2119 2.2060 1.9900 2.3478 3.3883 3.7966 2.7867 1.1671 2.8996 12.1666 2.6270 1.9011 5.0544 2.5717 1.8486 1.5035 6.1845 5.3896 1.3735 3.5152 4.5474 2.4052 2.3729 2.6164 2.5276 5.9176 6.0615 2.0033 5.5259 5.0022 2.3470 10.3083 12.9855 12.9786 12.6868 1.0855 1.0896 1.0891 1.0907 1.0943 1.0953 1.0951 1.0945 1.0953 1.0474 1.1046 0.0006 0.0024 0.0030 0.0035 0.0136 0.0290 0.0305 0.0627 0.0860 0.0565 0.1202 0.1642 0.1407 0.1783 0.2728 0.2811 0.3656 0.3777 0.5053 0.4943 0.3244 0.1570 0.6889 0.4544 0.8940 0.5231 0.4788 0.5490 0.5626 0.2868 0.3837 1.3317 1.2360 1.3557 1.2640 2.0873 2.8713 1.8231 1.3588 1.6590 2.0446 2.1872 1.8082 1.7131 1.7057 2.9552 2.0943 1.5863 2.5219 2.3287 2.3843 2.6132 0.8411 2.1528 0.7352 1.1386 1.9314 0.8396 2.7796 0.9942 0.9995 2.5721 1.0105 1.8284 1.0513 2.3888 4.1263 3.3131 1.8849 1.8857 1.7896 2.2088 3.2614 3.6833 2.7907 1.1909 3.0160 13.0055 2.8282 2.0580 5.6741 2.9349 2.2119 1.8252 7.7220 6.9819 1.8043 4.8237 6.5173 3.5614 3.6891 4.2300 4.3039 11.0380 11.3227 3.7744 10.5346 9.8695 4.6740 21.9418 30.0497 30.8530 49.4647 6.7778 7.2927 7.3072 7.3662 7.4148 7.4372 7.4953 7.5123 7.5320 9.0003 10.0952 0.0605 0.5043 0.0622 0.2326 0.5178 9.4727 0.1598 0.6705 3.8614 0.0730 0.9010 1.1275 5.8751 3.7174 0.2476 5.5245 1.8985 0.7674 3.6144 9.5907 22.0037 90.5796 41.5916 21.0076 2.0766 7.5472 1.7784 6.0222 27.8820 118.0215 58.8397 11.8791 2.3099 4.9253 19.2898 0.8908 0.4086 2.4340 4.0509 30.0201 1.1401 19.6204 10.2127 5.8946 19.8617 7.5413 32.5720 13.5397 8.1932 30.1011 18.2712 15.3713 23.0084 24.7873 2.5702 9.8200 1.5933 1.5346 118.4009 0.3638 0.3045 25.2969 1.5477 2.7435 0.0089 33.8286 81.3976 104.6001 24.1491 19.6489 0.6654 2.1978 48.9593 12.6960 11.1369 6.2620 146.9903 282.6369 28.0391 33.4617 150.2357 359.9940 28.0240 5.7789 204.5258 448.2330 7.1874 55.4775 248.9385 51.0463 3.8707 0.7508 0.2969 10.9592 2.0226 168.8866 27.9171 75.4574 276.9730 229.8795 403.5423 145.7056 90.4336 5.4119 8.8051 4.1805 5.3532 17.9601 5.9053 4.7085 2.5340 5.8257 114.2368 67.3448 0.1316 3.5486 5.3132 8.5593 2.3937 1.9720 1.1861 1.2202 1.7748 1.6989 0.9366 0.9467 4.1968 0.7538 2.0675 1.8989 2.3163 1.9955 3.3241 1.4314 1.2370 1.6628 3.0890 2.6883 1.2621 1.2835 0.6843 0.6649 0.3773 1.8065 3.8039 10.1218 1.9947 1.0292 1.9847 1.5887 0.5725 0.9093 0.6647 0.7840 7.6654 3.3144 1.4738 4.5423 1.2462 1.8355 2.8122 3.6352 6.4202 0.9911 3.4417 6.5205 3.0162 27.7172 1.1744 3.7213 1.9564 2.9380 8.2567 1.2213 0.1797 0.8162 0.6012 35.0367 0.2144 5.8863 4.9068 7.1754 3.5898 4.0983 18.4759 7.2320 10.0271 11.7059 17.8172 2.6673 9.7566 2.5739 1.3332 6.4739 1.4901 11.3708 10.4585 8.7357 18.4288 6.6640 1.3010 21.9793 4.6552 1.3824 1.6855 0.8756 0.6875 7.7778 4.4613 11.2665 71.2288 56.5740 5.7660 85.4717 42.3139 193.3614 193.9637 40.8343 22.1585 71.2011 40.5782 169.7559 85.5720 130.1337 54.0351 124.1170 113.9227 51.2001 0.7488 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|1.863409|1.784023|1.874640|2.092905|2.225156|2.075726|2.505030|4.543240|2.651357|2.433660|2.160233|3.553707|4.261872|2.509208|2.750738|2.961115|0.076004|3.857612|4.073782|5.391227|8.133228|6.790227|4.591278|14.382230|20.171591|97.533100| |1.898845|1.773527|1.828815|2.045331|2.245724|2.143253|2.569061|4.883011|2.612110|2.315005|2.055895|3.330946|3.945661|2.328416|2.631519|2.953680|0.079390|3.844942|4.621773|6.945521|8.117027|5.289334|4.027565|14.402565|20.138618|20.091990|97.533100| |2.188431|2.147755|2.415192|2.912450|3.016848|2.535985|3.778907|6.454798|5.035428|4.601589|3.394620|5.477342|9.321736|8.006959|13.334356|7.492561|0.192519|5.951194|4.813165|3.804368|3.531797|3.914261|5.035633|2.811857|5.560404|6.091405|5.894166|36.858105| 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|8.911423|17.726794|8.930892|5.653935|4.952257|5.642032|3.567669|5.600872|3.076310|3.233734|4.130417|6.952195|4.857090|2.329624|2.240510|2.482188|0.066362|2.316667|2.144192|1.975584|1.947460|2.074075|2.269380|1.764345|4.137989|3.703668|3.671127|1.925641|2.355249|2.834624|0.215039|0.500000| |5.634151|8.880919|17.754021|8.953295|5.642860|4.942509|4.110459|5.953256|3.891749|4.598076|7.153663|13.409172|6.853408|3.051681|2.778241|2.980638|0.076717|2.678400|2.356109|2.125265|2.123148|2.350306|2.670569|1.881356|4.327326|4.004492|3.851417|2.304705|2.761426|3.691654|0.123925|0.213980|0.500000| |8.880248|5.632125|4.942754|5.648691|8.958889|17.757521|7.145202|13.536248|4.598233|3.937129|4.118752|5.950649|5.474967|2.775638|2.939299|3.703467|0.104846|3.505415|3.437630|3.029391|2.772799|2.807363|3.120254|2.403995|5.595851|4.766706|5.065169|2.499237|3.013748|3.174153|0.214058|0.123896|0.107402|0.500000| |2.654907|2.401567|2.532806|3.063106|3.652647|3.283458|5.034768|11.022830|5.108208|3.820634|3.078858|4.664751|6.077302|3.721775|4.899445|7.004327|0.230230|8.929267|17.735951|8.941763|5.660431|4.962698|5.657855|4.108554|8.091608|7.649087|9.012221|4.651329|5.627604|4.128352|0.067968|0.058835|0.063532|0.098587|0.500000| |2.248964|2.051519|2.119857|2.445618|2.804459|2.648032|3.425860|6.936641|3.417232|2.835646|2.433810|3.823767|4.678818|2.795891|3.350167|4.084964|0.114982|5.639630|8.926151|17.751445|8.923924|5.647768|4.963126|7.012148|12.493841|11.139131|17.635424|3.301141|4.244092|3.297764|0.059087|0.051426|0.054031|0.079274|0.216192|0.500000| |2.266828|2.206754|2.400144|2.765240|2.887016|2.563926|3.299233|5.669833|3.702791|3.443369|2.957160|4.802190|6.055590|3.497033|3.760677|4.076906|0.096509|5.634766|4.962523|5.649937|8.902783|17.734258|8.942484|7.080443|13.802894|16.731664|10.868128|3.428993|4.198279|4.215626|0.057822|0.055574|0.063257|0.070592|0.107711|0.124151|0.500000| 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