Version2.4 2021-06-06T17:36:51Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 21-Oct-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1ccc(cc1)n2c(=O)c3ccc(cc3nc2[S-])C(=O)Nc4ccc(cc4)Oc5ccccc5 C03632395 RHF 6-31G(d) (6D,7F) COc1ccc(cc1)n2c(=O)c3ccc(cc3nc2[S-])C(=O)Nc4ccc(cc4)Oc5ccccc5 C01[X(C28H20N3O4S1)] 162 C1 584 COc1ccc(cc1)n1c([S-])nc2c(c1=O)ccc(c2)C(=O)Nc1ccc(cc1)Oc1ccccc1 COc1ccc(cc1)n1c([S-])nc2c(c1=O)ccc(c2)C(=O)Nc1ccc(cc1)Oc1ccccc1 COc1ccc(cc1)N2C(=Nc3cc(ccc3C2=O)C(=O)Nc4ccc(Oc5ccccc5)cc4)[S-] InChIKey=HXNZMIWDQABRLU-UHFFFAOYSA-M InChI=1S/C28H21N3O4S/c1-34-21-14-10-20(11-15-21)31-27(33)24-16-7-18(17-25(24)30-28(31)36)26(32)29-19-8-12-23(13-9-19)35-22-5-3-2-4-6-22/h2-17H,1H3,(H,29,32)(H,30,36)/p-1 InChI=1/C28H21N3O4S/c1-34-21-14-10-20(11-15-21)31-27(33)24-16-7-18(17-25(24)30-28(31)36)26(32)29-19-8-12-23(13-9-19)35-22-5-3-2-4-6-22/h2-17H,1H3,(H,29,32)(H,30,36)/p-1/fC28H20N3O4S/h29H/q-1 COc1ccc(cc1)n2c(=O)c3ccc(cc3nc2[S-])C(=O)Nc4ccc(cc4)Oc5ccccc5 C01[X(C28H20N3O4S1)] 162 C01 584 COc1ccc(cc1)n1c([S-])nc2c(c1=O)ccc(c2)C(=O)Nc1ccc(cc1)Oc1ccccc1 CO[C]1[CH][CH][C]([CH][CH]1)N1[C](S)[N][C]2[C]([CH][CH][C]([CH]2)C(=O)N[C]2[CH][CH][C]([CH][CH]2)O[C]2[CH][CH][CH][CH][CH]2)C1=O CO[C]1[CH][CH][C]([CH][CH]1)N2[C](S)[N][C]3[CH][C]([CH][CH][C]3C2=O)C(=O)N[C]4[CH][CH][C]([CH][CH]4)O[C]5[CH][CH][CH][CH][CH]5 InChIKey=HXNZMIWDQABRLU-UHFFFAOYSA-N InChI=1S/C28H21N3O4S/c1-34-21-14-10-20(11-15-21)31-27(33)24-16-7-18(17-25(24)30-28(31)36)26(32)29-19-8-12-23(13-9-19)35-22-5-3-2-4-6-22/h2-17H,1H3,(H,29,32)(H,30,36) InChI=1/C28H21N3O4S/c1-34-21-14-10-20(11-15-21)31-27(33)24-16-7-18(17-25(24)30-28(31)36)26(32)29-19-8-12-23(13-9-19)35-22-5-3-2-4-6-22/h2-17H,1H3,(H,29,32)(H,30,36)/f/h29,36H 3395.8690296250 -1932.3545015 1-A 42459.6153 129 455 584 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12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 3850.7665 76066.1223 77912.6601 1.00000 -0.00141 0.00038 0.00141 0.99993 -0.01207 -0.00036 0.01207 0.99993 1 0.02249 0.00114 0.00111 0.46867 0.02373 0.02316 12.26 15.39 24.19 32.27 44.27 54.47 64.20 70.71 79.49 107.39 118.51 142.46 169.01 191.81 201.22 228.38 285.66 293.67 308.18 342.17 377.92 406.89 408.91 438.90 454.47 468.17 521.29 538.24 580.19 601.22 636.92 656.91 664.72 665.58 674.88 677.86 695.39 754.67 767.28 816.30 817.35 836.86 844.62 859.62 879.27 902.16 949.41 962.49 963.85 977.37 1005.00 1009.16 1022.87 1081.24 1095.42 1106.35 1122.88 1146.05 1155.11 1210.23 1220.08 1223.07 1238.15 1267.03 1288.46 1304.28 1315.42 1330.94 1338.54 1349.93 1358.61 1371.99 1386.32 1406.72 1453.40 1488.61 1508.14 1522.41 1535.97 1539.64 1554.31 1563.20 1573.39 1579.26 1593.99 1597.20 1601.30 1604.40 1621.33 1674.79 1705.96 1710.50 1718.53 1720.44 1734.62 1751.28 1765.34 1822.82 1825.43 1852.72 1854.44 1858.61 1861.30 1863.66 1894.12 1910.69 1917.78 1924.57 1935.15 1967.75 1995.22 2020.39 2034.80 2049.78 2056.15 2084.81 2087.46 2120.18 2125.40 2241.43 2253.82 2270.53 2336.91 2346.73 2349.01 2374.33 2394.92 2400.19 2418.74 2434.73 2444.68 2463.00 2511.47 2573.35 2574.58 2581.13 2594.86 2615.83 2622.95 2626.94 2750.62 2816.18 4600.83 4684.38 4752.65 4822.31 4825.18 4831.71 4840.90 4857.85 4865.14 4865.30 4866.12 4872.46 4881.99 4885.63 4893.41 4893.76 4908.29 4918.05 4991.30 5595.34 0.455657 0.483590 0.484535 0.389986 -1931.898845 -1931.870911 -1931.869967 -1931.964515 3.171155D-04 MUNgauss RevisionA2.1 retrievium 06-Jun-2021 DUDE COc1ccc(cc1)n2c(=O)c3ccc(cc3nc2[S-])C(=O)Nc4ccc(cc4)Oc5ccccc5 C03632395 RHF 6-31G(d) (6D,10F) C1 494.117453 |X|Y|Z| 200.052425 41.260044 27.129825 60.725836 31 6 7 8 27 3 1 |36.858105| |13.675507|73.516695| |8.025376|24.924055|36.858105| |5.266784|14.533855|13.699242|36.858105| |3.994647|9.401156|7.945030|13.834463|36.858105| |3.797201|8.190537|6.855642|7.937852|13.739994|36.858105| |4.524764|9.226283|7.951658|6.909808|7.999517|13.857716|36.858105| |6.749687|13.959566|13.769543|7.941814|6.887198|7.919069|13.708571|36.858105| |2.964002|6.080792|4.520942|5.131491|7.781555|13.270475|7.810328|5.121822|53.358707| |2.681334|5.411193|3.855069|4.298695|5.925697|7.997866|5.924358|4.285738|18.733456|36.858105| |2.831386|5.734811|4.063604|4.475476|5.824908|7.182810|5.805734|4.454473|11.431862|15.791679|73.516695| |2.232869|4.400203|2.992275|3.280903|4.218748|5.151512|4.221305|3.274775|10.835350|13.050216|14.411264|36.858105| |2.012045|3.913734|2.584930|2.793443|3.405599|3.917893|3.405462|2.788209|7.028936|7.673468|11.919291|13.624307|36.858105| |1.765865|3.395529|2.196669|2.354591|2.794387|3.134455|2.793039|2.350072|5.409344|5.097510|8.050448|7.934344|13.926446|36.858105| 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