Version2.4 2021-05-22T07:17:23Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 17-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2cccc(c2)OC)c3ccc(c(c3)Cl)Cl C40100534 RHF 6-31G(d) (6D,7F) CCCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2cccc(c2)OC)c3ccc(c(c3)Cl)Cl C01[X(C22H20Cl2N1O4)] 141 C1 483 CCCCN1C(=O)C(=C([C@H]1c1ccc(c(c1)Cl)Cl)C(=O)c1cccc(c1)OC)[O-] CCCCN1C(=O)C(=C([C@H]1c1ccc(c(c1)Cl)Cl)C(=O)c1cccc(c1)OC)[O-] CCCCN1[C@H](c2ccc(Cl)c(Cl)c2)C(=C([O-])C1=O)C(=O)c3cccc(OC)c3 InChIKey=UBHUWEQGIPTAAK-LJQANCHMSA-M InChI=1S/C22H21Cl2NO4/c1-3-4-10-25-19(13-8-9-16(23)17(24)12-13)18(21(27)22(25)28)20(26)14-6-5-7-15(11-14)29-2/h5-9,11-12,19,27H,3-4,10H2,1-2H3/p-1/t19-/m1/s1 InChI=1/C22H21Cl2NO4/c1-3-4-10-25-19(13-8-9-16(23)17(24)12-13)18(21(27)22(25)28)20(26)14-6-5-7-15(11-14)29-2/h5-9,11-12,19,27H,3-4,10H2,1-2H3/p-1/t19-/m1/s1/fC22H20Cl2NO4/h27h/q-1 CCCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2cccc(c2)OC)c3ccc(c(c3)Cl)Cl C01[X(C22H20Cl2N1O4)] 141 C01 483 CCCCN1C(=O)C(=C([C@H]1c1ccc(c(c1)Cl)Cl)C(=O)c1cccc(c1)OC)[O-] CCCCN1C(=O)[C]([C]([C](=O)[C]2[CH][CH][CH][C]([CH]2)OC)[C@H]1[C]1[CH][CH][C]([C]([CH]1)Cl)Cl)=O CCCCN1[C@H]([C]2[CH][CH][C](Cl)[C](Cl)[CH]2)[C](C(=O)[C]3[CH][CH][CH][C]([CH]3)OC)C(=O)C1=O InChIKey=QMRVXSFUXRDNRI-LJQANCHMSA-N InChI=1S/C22H20Cl2NO4/c1-3-4-10-25-19(13-8-9-16(23)17(24)12-13)18(21(27)22(25)28)20(26)14-6-5-7-15(11-14)29-2/h5-9,11-12,19H,3-4,10H2,1-2H3/t19-/m1/s1 InChI=1/C22H20Cl2NO4/c1-3-4-10-25-19(13-8-9-16(23)17(24)12-13)18(21(27)22(25)28)20(26)14-6-5-7-15(11-14)29-2/h5-9,11-12,19H,3-4,10H2,1-2H3/t19-/m1/s1 3089.3453460787 -2117.6414854 1-A 13469.5414 113 370 483 |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| -104.75387 -104.74665 -20.50660 -20.40120 -20.37654 -20.36388 -15.46907 -11.22732 -11.22598 -11.21027 -11.20818 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34.12 40.64 58.15 70.35 88.64 95.39 105.48 122.85 136.92 170.96 193.71 212.92 231.22 255.75 294.33 304.85 314.20 347.97 350.71 372.58 388.15 413.31 436.45 443.29 453.31 468.62 538.56 545.30 593.07 611.80 653.21 693.45 697.08 709.03 725.06 766.61 782.62 846.05 882.63 919.36 938.75 972.83 1050.34 1056.36 1097.67 1108.50 1125.13 1136.04 1155.65 1198.87 1220.37 1245.08 1277.01 1294.28 1324.26 1349.21 1376.23 1401.48 1409.12 1435.93 1458.74 1467.24 1489.94 1552.44 1556.79 1558.51 1573.94 1599.52 1616.33 1635.48 1680.22 1723.36 1727.93 1743.64 1769.55 1773.85 1779.05 1801.87 1829.44 1848.25 1863.23 1882.77 1890.65 1920.12 1934.63 1947.48 1970.15 2011.34 2028.81 2042.53 2064.05 2077.27 2088.30 2112.56 2144.69 2182.64 2205.28 2248.84 2260.80 2267.36 2293.27 2306.38 2348.23 2352.11 2355.49 2362.27 2365.39 2368.66 2375.00 2383.97 2384.09 2393.61 2534.43 2554.36 2578.35 2603.67 2615.93 2803.48 2827.85 4561.22 4568.99 4594.13 4596.07 4606.99 4619.86 4630.37 4669.82 4674.63 4676.12 4686.24 4714.10 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|2.586948|2.644390|2.915091|2.777304|3.865976|3.138825|0.082003|2.770322|2.446292|2.473178|3.950945|3.876648|2.701290|4.345901|2.856233|2.630344|2.586757|2.747456|3.004585|3.065708|5.398348|2.800344|4.198605|4.775070|7.077212|10.931062|6.937556|4.736389|47.522386|448.794386| |17.528166|8.758026|5.451863|4.044203|4.356849|2.723667|0.073067|2.324060|2.374437|2.886508|5.355939|3.812466|2.004257|3.237056|1.919117|1.917874|1.787748|1.681537|1.682110|1.787102|2.787758|1.467107|2.799589|2.723715|2.634654|2.618705|2.687072|2.777047|19.948500|18.978514|0.500000| |17.535035|8.776300|6.777313|4.500500|4.971719|3.128286|0.081319|2.626238|2.648223|3.208187|5.760813|4.190301|2.248421|3.606866|2.143004|2.097218|1.941279|1.844305|1.874653|2.011355|3.115323|1.622581|3.388594|3.250539|3.211758|3.309593|3.460706|3.501494|25.679109|23.585672|0.301394|0.500000| |17.538659|8.783216|6.786876|4.508336|4.990626|2.986250|0.077212|2.590914|2.735865|3.422145|6.564230|4.408307|2.190971|3.556748|2.037192|1.994453|1.823081|1.713896|1.740433|1.886000|2.879414|1.495050|3.029072|2.797030|2.664435|2.723792|2.939513|3.113113|22.359866|19.299194|0.301376|0.301801|0.500000| |8.865044|17.489097|8.838964|6.878744|6.281434|3.847861|0.106205|3.013869|2.963818|3.732146|6.540063|4.537886|2.520340|3.923478|2.448083|2.499924|2.303847|2.114805|2.083122|2.221526|3.364626|1.754773|3.927759|3.901619|3.551669|3.298851|3.315105|3.587608|22.424613|22.248715|0.212648|0.210809|0.173062|0.500000| |8.866088|17.504244|8.854124|6.901139|6.316997|3.592696|0.097526|2.960533|3.086849|4.078043|7.783377|4.816036|2.440283|3.859113|2.294245|2.331455|2.113863|1.925110|1.904104|2.056598|3.074068|1.597236|3.397734|3.182928|2.851854|2.720298|2.850851|3.174948|20.124219|18.562902|0.212661|0.173019|0.210975|0.303642|0.500000| 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