Version2.4 2021-05-29T03:48:01Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 24-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H]1CN(C[C@@H](O1)C)S(=O)(=O)c2ccc(cc2)C(=O)Nc3cc4c(cc3C(=O)[O-])OCCO4 C13430036 RHF 6-31G(d) (6D,7F) C[C@H]1CN(C[C@@H](O1)C)S(=O)(=O)c2ccc(cc2)C(=O)Nc3cc4c(cc3C(=O)[O-])OCCO4 C01[X(C22H23N2O8S1)] 162 C1 545 C[C@@H]1O[C@@H](C)CN(C1)S(=O)(=O)c1ccc(cc1)C(=O)Nc1cc2OCCOc2cc1C(=O)[O-] C[C@@H]1O[C@@H](C)CN(C1)S(=O)(=O)c1ccc(cc1)C(=O)Nc1cc2OCCOc2cc1C(=O)[O-] C[C@H]1CN(C[C@H](C)O1)[S](=O)(=O)c2ccc(cc2)C(=O)Nc3cc4OCCOc4cc3C([O-])=O InChIKey=WRRBKYORRXMMHQ-KBPBESRZSA-M InChI=1S/C22H24N2O8S/c1-13-11-24(12-14(2)32-13)33(28,29)16-5-3-15(4-6-16)21(25)23-18-10-20-19(30-7-8-31-20)9-17(18)22(26)27/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3,(H,23,25)(H,26,27)/p-1/t13-,14-/m0/s1 InChI=1/C22H24N2O8S/c1-13-11-24(12-14(2)32-13)33(28,29)16-5-3-15(4-6-16)21(25)23-18-10-20-19(30-7-8-31-20)9-17(18)22(26)27/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3,(H,23,25)(H,26,27)/p-1/t13-,14-/m0/s1/fC22H23N2O8S/h23H/q-1 C[C@H]1CN(C[C@@H](O1)C)S(=O)(=O)c2ccc(cc2)C(=O)Nc3cc4c(cc3C(=O)[O-])OCCO4 C01[X(C22H23N2O8S1)] 162 C01 545 C[C@@H]1O[C@@H](C)CN(C1)S(=O)(=O)c1ccc(cc1)C(=O)Nc1cc2OCCOc2cc1C(=O)[O-] C[C@@H]1O[C@@H](C)CN(C1)S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)[C]([NH][C]1[CH][C]2[C]([CH][C]1[C]([O])=O)OCCO2)=O C[C@H]1CN(C[C@H](C)O1)[S](=O)(=O)[C]2[CH][CH][C]([CH][CH]2)C(=O)N[C]3[CH][C]4OCCO[C]4[CH][C]3C([O])=O InChIKey=GBILBXJJMLRKPD-KBPBESRZSA-N InChI=1S/C22H23N2O8S/c1-13-11-24(12-14(2)32-13)33(28,29)16-5-3-15(4-6-16)21(25)23-18-10-20-19(30-7-8-31-20)9-17(18)22(26)27/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3,(H,23,25)/t13-,14-/m0/s1 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12.00000 15.99491 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 1.00783 6731.7801 41005.7458 43854.5764 0.99995 -0.00958 -0.00226 0.00957 0.99995 -0.00219 0.00228 0.00217 1.00000 1 0.01287 0.00211 0.00198 0.26809 0.04401 0.04115 15.84 22.00 35.36 50.64 62.76 72.16 99.07 109.11 123.26 140.93 173.63 188.97 198.15 225.57 241.20 248.68 306.35 317.42 338.34 353.34 363.28 364.92 393.12 420.74 452.16 454.36 478.05 504.43 536.64 545.40 562.12 588.65 604.63 617.21 633.87 655.84 664.80 731.15 746.51 752.43 753.81 779.33 808.36 819.88 841.46 871.16 891.73 912.63 984.23 992.82 1034.57 1046.54 1093.16 1104.27 1120.23 1161.23 1190.29 1223.68 1229.54 1251.38 1260.94 1271.33 1308.84 1363.88 1388.52 1407.16 1410.18 1420.22 1438.90 1441.11 1446.68 1458.76 1476.15 1519.87 1534.31 1550.45 1589.70 1596.24 1602.45 1614.10 1640.10 1672.50 1714.71 1730.90 1743.61 1758.62 1767.11 1770.20 1783.83 1789.63 1815.57 1816.88 1824.51 1850.16 1871.40 1875.14 1889.76 1896.87 1903.81 1913.45 1952.49 2002.78 2012.23 2031.21 2065.66 2083.48 2093.77 2100.19 2131.95 2134.63 2165.47 2167.17 2188.77 2200.54 2209.86 2230.13 2237.28 2251.95 2252.44 2256.86 2280.04 2296.78 2346.80 2350.18 2355.35 2362.69 2366.03 2376.01 2381.48 2387.72 2388.88 2415.34 2508.42 2535.72 2599.15 2615.79 2627.62 2746.21 2767.95 4593.01 4602.23 4613.70 4616.40 4623.81 4624.86 4640.98 4668.34 4713.00 4715.13 4715.28 4718.32 4734.02 4748.22 4755.60 4809.66 4879.88 4901.50 4905.04 4927.49 4932.00 4976.43 4989.37 0.472668 0.500059 0.501003 0.411114 -1951.330443 -1951.303051 -1951.302107 -1951.391996 3.014892D-04 MUNgauss RevisionA2.1 retrievium 29-May-2021 DUDE C[C@H]1CN(C[C@@H](O1)C)S(=O)(=O)c2ccc(cc2)C(=O)Nc3cc4c(cc3C(=O)[O-])OCCO4 C13430036 RHF 6-31G(d) (6D,10F) C1 475.117513 |X|Y|Z| 144.934748 52.332434 35.401434 64.514118 25 6 7 8 16 19 2 3 1 |36.858105| |12.483570|36.858105| |8.932947|17.575985|0.500000| |7.470284|12.480313|0.249471|36.858105| |6.184632|7.838544|0.158230|12.999304|53.358707| |5.167410|6.679134|0.141038|7.847221|17.720070|36.858105| |6.250233|7.976881|0.162568|6.688790|10.695277|12.503340|36.858105| |6.913535|7.093777|0.144682|5.835832|9.649699|8.945914|17.545908|0.500000| |7.801921|13.520439|0.267157|7.915085|9.357306|7.918099|13.539923|0.258380|73.516695| |4.351955|5.188260|0.122436|4.524620|6.849520|7.551706|12.550418|0.247376|14.394922|36.858105| |4.263640|4.813124|0.111243|7.180599|15.658410|7.203939|4.825295|0.128001|7.682980|3.692982|388.023441| |3.419444|4.008325|0.097332|5.611770|10.208367|6.452460|4.281938|0.108205|6.836243|3.550736|94.301013|73.516695| |4.224759|4.537259|0.109539|6.709465|10.490224|5.009390|3.897845|0.106183|6.724032|3.049423|94.535477|13.706667|73.516695| |3.757612|3.843870|0.089293|4.769418|9.716692|5.886465|4.355702|0.125880|6.489868|3.491004|76.685565|13.029951|12.890316|36.858105| |3.026756|3.142926|0.075215|3.737814|7.006743|4.957064|3.760032|0.106441|5.555312|3.251740|49.618184|11.679228|9.043375|13.759005|36.858105| |2.687265|2.696944|0.065404|3.044319|5.366865|3.908820|3.234512|0.094447|4.813630|2.902168|33.741353|7.906553|6.912390|7.985655|13.758744|36.858105| |2.775599|2.669232|0.064595|2.926095|5.039621|3.572658|3.125269|0.094967|4.700769|2.771897|29.899894|6.559823|6.517961|6.891777|7.905962|13.727707|36.858105| |3.307146|3.061604|0.072923|3.352740|5.817328|3.876101|3.439936|0.107821|5.226992|2.912225|33.728317|6.783567|7.618545|7.958830|6.839841|7.919430|13.655620|36.858105| |4.012608|3.765811|0.087318|4.357594|8.106466|4.881716|4.087061|0.126610|6.212541|3.259954|49.640653|8.746678|10.862005|13.727177|7.892204|6.873575|7.923325|13.788429|36.858105| |2.346124|2.240940|0.055297|2.388745|3.923212|2.848489|2.601099|0.078792|3.986828|2.395246|22.405750|5.116881|5.067531|4.451233|5.053146|7.688170|12.555873|7.429000|4.986455|36.858105| 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