Version2.1 2020-12-15T14:42:49Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 12-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(c(c1)O)C2=C[C@@H](N=N2)C(=O)Nc3ccc(cc3)S(=O)(=O)N[C@@H]4[C@@H](C(=NO4)C)C C38577252 RHF 6-31G(d) (6D,7F) Cc1ccc(c(c1)O)C2=C[C@@H](N=N2)C(=O)Nc3ccc(cc3)S(=O)(=O)N[C@@H]4[C@@H](C(=NO4)C)C C01[X(C22H23N5O5S1)] 162 C1 545 O=C([C@@H]1N=NC(=C1)c1ccc(cc1O)C)Nc1ccc(cc1)S(=O)(=O)N[C@H]1ON=C([C@H]1C)C O=C([C@@H]1N=NC(=C1)c1ccc(cc1O)C)Nc1ccc(cc1)S(=O)(=O)N[C@H]1ON=C([C@H]1C)C C[C@H]1[C@@H](N[S](=O)(=O)c2ccc(NC(=O)[C@H]3C=C(N=N3)c4ccc(C)cc4O)cc2)ON=C1C InChIKey=RIKLTDNEKQNYLX-PXROXKMBSA-N InChI=1S/C22H23N5O5S/c1-12-4-9-17(20(28)10-12)18-11-19(25-24-18)21(29)23-15-5-7-16(8-6-15)33(30,31)27-22-13(2)14(3)26-32-22/h4-11,13,19,22,27-28H,1-3H3,(H,23,29)/t13-,19-,22+/m1/s1 InChI=1/C22H23N5O5S/c1-12-4-9-17(20(28)10-12)18-11-19(25-24-18)21(29)23-15-5-7-16(8-6-15)33(30,31)27-22-13(2)14(3)26-32-22/h4-11,13,19,22,27-28H,1-3H3,(H,23,29)/t13-,19-,22+/m1/s1/f/h23H Cc1ccc(c(c1)O)C2=C[C@@H](N=N2)C(=O)Nc3ccc(cc3)S(=O)(=O)N[C@@H]4[C@@H](C(=NO4)C)C C01[X(C22H23N5O5S1)] 162 C01 545 O=C([C@@H]1N=NC(=C1)c1ccc(cc1O)C)Nc1ccc(cc1)S(=O)(=O)N[C@H]1ON=C([C@H]1C)C O=C([C@@H]1N=NC(=C1)[C]1[CH][CH][C]([CH][C]1O)C)N[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N[C@H]1ON=C([C@H]1C)C C[C]1[CH][CH][C]([C](O)[CH]1)C2=C[C@@H](N=N2)C(=O)N[C]3[CH][CH][C]([CH][CH]3)[S](=O)(=O)N[C@H]4ON=C(C)[C@H]4C InChIKey=RIKLTDNEKQNYLX-PXROXKMBSA-N InChI=1S/C22H23N5O5S/c1-12-4-9-17(20(28)10-12)18-11-19(25-24-18)21(29)23-15-5-7-16(8-6-15)33(30,31)27-22-13(2)14(3)26-32-22/h4-11,13,19,22,27-28H,1-3H3,(H,23,29)/t13-,19-,22+/m1/s1 InChI=1/C22H23N5O5S/c1-12-4-9-17(20(28)10-12)18-11-19(25-24-18)21(29)23-15-5-7-16(8-6-15)33(30,31)27-22-13(2)14(3)26-32-22/h4-11,13,19,22,27-28H,1-3H3,(H,23,29)/t13-,19-,22+/m1/s1/f/h23H 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15.99491 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 4545.2318 57430.0088 58863.8321 0.99995 -0.00994 0.00148 0.00988 0.99946 0.03124 -0.00179 -0.03122 0.99951 1 0.01906 0.00151 0.00147 0.39706 0.03143 0.03066 9.35 14.37 18.73 21.95 23.47 31.35 58.11 66.73 78.60 86.76 122.73 139.90 169.82 192.54 221.59 235.09 261.32 289.48 310.04 336.97 340.80 354.62 375.54 383.74 397.70 433.04 458.02 481.36 502.05 507.46 512.20 543.30 571.09 592.53 610.46 640.05 654.73 659.67 687.64 726.94 784.90 800.12 815.71 822.65 836.88 895.33 897.99 899.24 927.03 950.33 956.67 989.98 999.54 1014.11 1029.65 1072.33 1099.44 1150.12 1151.20 1163.26 1176.94 1253.65 1267.76 1319.32 1337.76 1352.68 1356.25 1377.45 1384.44 1397.59 1427.08 1442.06 1478.20 1500.19 1509.09 1521.27 1573.15 1575.99 1583.34 1591.42 1596.01 1601.34 1609.23 1620.66 1621.13 1638.50 1646.94 1671.28 1683.02 1725.58 1734.55 1743.60 1751.28 1791.39 1815.23 1833.22 1837.69 1868.48 1870.18 1893.99 1901.06 1909.39 1943.85 1977.85 1978.26 2019.38 2024.29 2051.76 2066.79 2077.58 2092.88 2104.62 2109.90 2130.31 2160.78 2165.15 2246.96 2251.75 2260.12 2263.98 2283.05 2334.44 2337.31 2348.27 2350.39 2357.43 2363.23 2367.59 2418.68 2437.06 2480.55 2549.16 2582.33 2585.94 2595.91 2633.62 2702.93 2778.25 2835.15 4599.51 4613.23 4613.32 4618.98 4634.68 4690.98 4696.72 4725.17 4732.98 4745.82 4773.42 4793.71 4828.58 4841.34 4851.42 4891.34 4916.76 4919.46 4991.95 5059.60 5450.87 5538.77 5917.37 0.470083 0.499113 0.500058 0.401572 -1889.925091 -1889.896061 -1889.895117 -1889.993602 3.303203D-04 MUNgauss RevisionA2.0 retrievium 15-Dec-2020 DUDE Cc1ccc(c(c1)O)C2=C[C@@H](N=N2)C(=O)Nc3ccc(cc3)S(=O)(=O)N[C@@H]4[C@@H](C(=NO4)C)C C38577252 RHF 6-31G(d) (6D,10F) C1 469.141991 |X|Y|Z| 42.310584 31.798030 173.204623 61.536988 26 6 7 8 16 19 5 1 1 |36.858105| |12.619128|36.858105| |7.536838|13.745324|36.858105| 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