Version2.0 2020-02-03T20:02:45Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 04-Nov-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCON(c1ccccc1O)C(=O)[C@H]2CC(=C3[NH+]2Cc4ccccc4N3)S(=O)(=O)Oc5ccccc5 C39545636 RHF 6-31G(d) (6D,7F) CCON(c1ccccc1O)C(=O)[C@H]2CC(=C3[NH+]2Cc4ccccc4N3)S(=O)(=O)Oc5ccccc5 C01[X(C26H26N3O6S1)] 180 C1 596 CCON(C(=O)[C@H]1CC(=C2[NH+]1Cc1ccccc1N2)S(=O)(=O)Oc1ccccc1)c1ccccc1O CCON(C(=O)[C@H]1CC(=C2[NH+]1Cc1ccccc1N2)S(=O)(=O)Oc1ccccc1)c1ccccc1O CCON(C(=O)[C@H]1CC(=C2Nc3ccccc3C[NH+]12)[S](=O)(=O)Oc4ccccc4)c5ccccc5O InChIKey=SJTIIMQJOXEVKI-JOCHJYFZSA-O InChI=1S/C26H25N3O6S/c1-2-34-29(21-14-8-9-15-23(21)30)26(31)22-16-24(36(32,33)35-19-11-4-3-5-12-19)25-27-20-13-7-6-10-18(20)17-28(22)25/h3-15,22,27,30H,2,16-17H2,1H3/p+1/t22-/m1/s1 InChI=1/C26H25N3O6S/c1-2-34-29(21-14-8-9-15-23(21)30)26(31)22-16-24(36(32,33)35-19-11-4-3-5-12-19)25-27-20-13-7-6-10-18(20)17-28(22)25/h3-15,22,27,30H,2,16-17H2,1H3/p+1/t22-/m1/s1/fC26H26N3O6S/h28H/q+1 CCON(c1ccccc1O)C(=O)[C@H]2CC(=C3[NH+]2Cc4ccccc4N3)S(=O)(=O)Oc5ccccc5 C01[X(C26H26N3O6S1)] 180 C01 596 CCON(C(=O)[C@H]1CC(=C2[NH+]1Cc1ccccc1N2)S(=O)(=O)Oc1ccccc1)c1ccccc1O CCON(c1ccccc1O)C(=O)[C@H]1CC(=C2[NH]1Cc1ccccc1N2)[S@@](=O)(Oc1ccccc1)O CCON(C(=O)[C@H]1CC(=C2Nc3ccccc3C[NH]12)[S](O)(=O)Oc4ccccc4)c5ccccc5O InChIKey=RSQMIQSMYMSXDX-JOCHJYFZSA-N InChI=1S/C26H27N3O6S/c1-2-34-29(21-14-8-9-15-23(21)30)26(31)22-16-24(36(32,33)35-19-11-4-3-5-12-19)25-27-20-13-7-6-10-18(20)17-28(22)25/h3-15,22,27-28,30H,2,16-17H2,1H3,(H,32,33)/t22-/m1/s1 InChI=1/C26H27N3O6S/c1-2-34-29(21-14-8-9-15-23(21)30)26(31)22-16-24(36(32,33)35-19-11-4-3-5-12-19)25-27-20-13-7-6-10-18(20)17-28(22)25/h3-15,22,27-28,30H,2,16-17H2,1H3,(H,32,33)/t22-/m1/s1/f/h32H 4260.3973575654 -2009.4037146 1-A 18063.0819 133 463 596 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1421.37 1427.86 1459.00 1480.88 1504.76 1556.12 1565.27 1575.24 1578.47 1590.82 1591.97 1608.11 1617.11 1618.88 1631.20 1632.13 1634.38 1634.68 1638.03 1658.26 1694.31 1701.13 1728.16 1748.12 1755.00 1757.43 1774.48 1784.11 1799.96 1806.76 1828.26 1849.73 1867.85 1884.32 1885.64 1893.08 1900.48 1917.66 1928.08 1943.40 1957.62 1976.39 2008.95 2016.05 2037.59 2048.31 2061.61 2081.02 2097.68 2108.73 2114.87 2154.20 2164.56 2180.17 2218.73 2243.38 2275.59 2285.17 2304.12 2320.41 2335.07 2341.43 2353.12 2357.19 2363.63 2387.34 2393.03 2395.22 2402.91 2405.25 2406.09 2563.25 2581.92 2585.37 2589.31 2606.44 2615.74 2736.85 2785.35 4638.87 4669.93 4686.15 4687.13 4731.77 4744.72 4765.91 4779.62 4797.34 4803.18 4849.70 4850.14 4855.63 4863.15 4869.90 4872.88 4883.21 4884.79 4895.32 4895.48 4904.96 4907.21 4920.41 5068.56 5471.20 5819.92 0.532045 0.561511 0.562455 0.466917 -2008.871670 -2008.842204 -2008.841260 -2008.936798 3.204360D-04 MUNgauss RevisionA2.0 retrievium 03-Feb-2020 DUDE CCON(c1ccccc1O)C(=O)[C@H]2CC(=C3[NH+]2Cc4ccccc4N3)S(=O)(=O)Oc5ccccc5 C39545636 RHF 6-31G(d) (6D,10F) C1 508.154233 |X|Y|Z| 100.277231 73.604467 50.890981 72.152122 29 6 7 8 16 24 3 1 1 |36.858105| |12.590552|36.858105| |8.056198|13.324716|73.516695| |5.262728|8.172175|24.730958|53.358707| |4.287216|5.881641|14.414252|18.125382|36.858105| |3.658103|4.892430|9.892184|10.578676|13.731923|36.858105| |3.031288|3.737658|7.377362|6.984403|7.947182|13.783012|36.858105| |2.866450|3.373436|6.906476|6.197858|6.919058|7.966251|13.713788|36.858105| |3.146134|3.654267|8.010307|7.017464|7.946543|6.854887|7.891280|13.764891|36.858105| |3.862730|4.706250|11.592355|10.691174|13.682630|7.887647|6.835602|7.955236|13.752463|36.858105| |3.986817|4.551070|11.851024|9.352453|7.982398|5.217741|4.607503|5.259536|8.068908|14.132574|73.516695| |4.317647|5.974246|14.867562|19.254181|7.729596|5.686230|4.150015|3.755972|4.178181|5.763399|9.947998|36.858105| 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