Version2.1 2020-08-31T14:01:35Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 18-Aug-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC1=C([C@H]([C@H]2C(=NC(=O)NC2=O)N1)c3ccc(c(c3)Cl)Cl)C(=O)OCC=C C39370448 RHF 6-31G(d) (6D,7F) CC1=C([C@H]([C@H]2C(=NC(=O)NC2=O)N1)c3ccc(c(c3)Cl)Cl)C(=O)OCC=C C01[X(C18H15Cl2N3O4)] 120 C1 443 C=CCOC(=O)C1=C(C)NC2=NC(=O)NC(=O)[C@H]2[C@@H]1c1ccc(c(c1)Cl)Cl C=CCOC(=O)C1=C(C)NC2=NC(=O)NC(=O)[C@H]2[C@@H]1c1ccc(c(c1)Cl)Cl CC1=C([C@H]([C@@H]2C(=O)NC(=O)N=C2N1)c3ccc(Cl)c(Cl)c3)C(=O)OCC=C InChIKey=JZZUMWJJTXGYCQ-KGLIPLIRSA-N InChI=1S/C18H15Cl2N3O4/c1-3-6-27-17(25)12-8(2)21-15-14(16(24)23-18(26)22-15)13(12)9-4-5-10(19)11(20)7-9/h3-5,7,13-14H,1,6H2,2H3,(H2,21,22,23,24,26)/t13-,14+/m1/s1 InChI=1/C18H15Cl2N3O4/c1-3-6-27-17(25)12-8(2)21-15-14(16(24)23-18(26)22-15)13(12)9-4-5-10(19)11(20)7-9/h3-5,7,13-14H,1,6H2,2H3,(H2,21,22,23,24,26)/t13-,14+/m1/s1/f/h21,23H CC1=C([C@H]([C@H]2C(=NC(=O)NC2=O)N1)c3ccc(c(c3)Cl)Cl)C(=O)OCC=C C01[X(C18H15Cl2N3O4)] 120 C01 443 C=CCOC(=O)C1=C(C)NC2=NC(=O)NC(=O)[C@H]2[C@@H]1c1ccc(c(c1)Cl)Cl C=CCOC(=O)C1=C(C)NC2=NC(=O)NC(=O)[C@H]2[C@@H]1[C]1[CH][CH][C]([C]([CH]1)Cl)Cl CC1=C([C@@H]([C]2[CH][CH][C](Cl)[C](Cl)[CH]2)[C@@H]3C(=O)NC(=O)N=C3N1)C(=O)OCC=C InChIKey=JZZUMWJJTXGYCQ-KGLIPLIRSA-N InChI=1S/C18H15Cl2N3O4/c1-3-6-27-17(25)12-8(2)21-15-14(16(24)23-18(26)22-15)13(12)9-4-5-10(19)11(20)7-9/h3-5,7,13-14H,1,6H2,2H3,(H2,21,22,23,24,26)/t13-,14+/m1/s1 InChI=1/C18H15Cl2N3O4/c1-3-6-27-17(25)12-8(2)21-15-14(16(24)23-18(26)22-15)13(12)9-4-5-10(19)11(20)7-9/h3-5,7,13-14H,1,6H2,2H3,(H2,21,22,23,24,26)/t13-,14+/m1/s1/f/h21,23H 2784.4169587510 -2072.1540313 1-A 11935.2519 105 338 443 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.83698 -104.83481 -20.62467 -20.57093 -20.56239 -20.54719 -15.64297 -15.62338 -15.57503 -11.39864 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2.4526 3.4195 17.9244 52.0554 23.4682 173.7741 11.0033 104.4853 106.0043 599.3126 8.3760 503.1304 14.3577 57.3026 91.2081 241.8879 30.3553 15.6882 23.9051 8.0740 34.8952 7.8661 89.8343 1.5272 111.7703 10.4551 3.5396 1265.9606 0.5650 67.7347 274.2060 890.2363 489.8678 2.6197 29.4470 17.1303 17.9040 2.2112 6.7293 19.9394 8.7622 3.6005 2.0946 1.8581 16.9940 1.9229 115.6144 83.6443 0.6160 1.7481 3.4679 4.3012 1.1681 6.6786 1.7972 2.2740 1.0426 0.6371 0.3118 0.7625 1.4285 2.1891 1.2252 1.1471 1.0810 1.0456 1.9191 2.3719 1.2885 2.0300 1.0545 2.6818 2.1844 1.1434 1.4178 3.5128 1.8703 2.9920 1.6907 3.8897 9.1986 2.7016 4.3633 5.0299 6.3425 3.5299 1.3784 2.9827 7.5102 3.8871 15.7893 4.1245 1.3742 2.6423 1.2394 2.4410 0.5036 2.4339 4.0319 0.9045 0.9893 3.4359 4.9937 5.2584 9.8728 1.4979 5.8729 2.4822 4.3003 0.2103 9.9322 6.8556 14.3232 10.2636 3.1092 4.3742 7.3859 2.4717 3.3907 7.3922 2.6265 1.4187 12.3819 3.4142 4.9881 6.3388 16.1309 5.1973 12.3555 18.2237 23.1219 15.1804 4.0669 3.4778 5.2539 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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 6 6 6 6 1 6 1 6 7 6 8 7 6 8 7 6 6 6 6 6 6 17 17 6 8 8 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 14.00307 12.00000 15.99491 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 34.96885 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 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 9732.3950 14227.7973 20306.2499 0.99820 0.05986 -0.00404 -0.05979 0.99808 0.01613 0.00499 -0.01586 0.99986 1 0.00890 0.00609 0.00427 0.18544 0.12685 0.08888 22.20 38.09 40.73 51.23 68.06 97.06 110.65 124.76 130.06 178.13 190.76 193.82 205.18 251.55 256.99 303.14 312.20 314.40 327.44 384.14 428.29 454.86 480.94 526.61 542.82 569.70 616.98 632.15 666.10 701.11 714.57 725.77 758.13 783.06 848.37 871.60 885.69 927.81 966.37 992.98 1022.11 1034.23 1052.64 1070.92 1093.81 1102.20 1123.92 1158.39 1195.39 1249.61 1288.61 1331.57 1356.90 1414.33 1462.34 1467.51 1487.31 1518.35 1536.84 1560.54 1581.09 1585.13 1588.92 1631.19 1637.62 1642.09 1689.09 1727.43 1730.38 1751.83 1801.40 1818.13 1833.20 1848.79 1904.18 1918.66 1977.66 2005.11 2010.03 2012.72 2023.44 2049.23 2070.15 2113.22 2140.78 2176.83 2219.30 2245.75 2253.42 2260.33 2264.43 2313.08 2341.00 2353.71 2377.90 2383.45 2400.87 2529.68 2589.54 2641.47 2714.63 2723.20 2847.96 2884.75 2926.34 4597.97 4620.38 4690.88 4693.22 4715.44 4774.34 4797.45 4819.45 4871.79 4892.47 4903.14 4917.31 4921.02 5529.89 5533.82 0.335745 0.359106 0.360050 0.279025 -2071.818286 -2071.794925 -2071.793981 -2071.875007 2.717625D-04 MUNgauss RevisionA2.0 retrievium 31-Aug-2020 DUDE CC1=C([C@H]([C@H]2C(=NC(=O)NC2=O)N1)c3ccc(c(c3)Cl)Cl)C(=O)OCC=C C39370448 RHF 6-31G(d) (6D,10F) C1 407.043962 |X|Y|Z| 80.853432 65.637741 33.009296 55.953782 16 6 7 13 3 |36.858105| |12.654496|36.858105| |7.451582|14.304438|36.858105| |4.818544|7.588157|12.491334|36.858105| |4.256633|6.107738|8.976844|17.612119|0.500000| |4.379634|6.648915|7.454920|12.305788|0.246286|36.858105| |4.030932|5.745238|6.240698|8.843201|0.177410|17.488235|0.500000| |5.158902|7.797484|6.653718|7.322852|0.169537|12.637090|0.258021|36.858105| |4.142325|5.354715|4.628732|5.041636|0.127214|7.709151|0.185184|14.986945|53.358707| |3.228269|4.027909|3.790899|4.433479|0.116896|6.713248|0.168420|8.288172|18.739349|36.858105| |2.778342|3.288952|3.081383|3.474874|0.093110|4.748371|0.125562|5.621028|11.456931|16.059191|73.516695| |3.025796|3.863942|3.931148|5.074881|0.138061|7.900768|0.190698|7.139580|10.916059|13.624809|15.158507|53.358707| |3.329703|4.481550|4.945475|7.448737|0.203695|12.543759|0.254414|7.689491|9.109554|7.726895|9.647218|19.024086|36.858105| |2.941635|3.818111|4.416441|6.685329|0.205130|7.962083|0.183307|5.334650|6.459451|5.385142|7.571289|11.550733|15.994186|73.516695| 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