Version2.1 2020-12-26T08:19:39Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 13-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[NH+]1CCc2c(sc3c2C(=N[C@@H](N3)c4ccc(c(c4)OC)OC(=O)c5ccccc5)O)C1 C08927662 RHF 6-31G(d) (6D,7F) CC[NH+]1CCc2c(sc3c2C(=N[C@@H](N3)c4ccc(c(c4)OC)OC(=O)c5ccccc5)O)C1 C01[X(C25H26N3O4S1)] 171 C1 551 COc1cc(ccc1OC(=O)c1ccccc1)[C@H]1N=C(O)c2c(N1)sc1c2CC[NH+](C1)CC COc1cc(ccc1OC(=O)c1ccccc1)[C@H]1N=C(O)c2c(N1)sc1c2CC[NH+](C1)CC CC[NH+]1CCc2c(C1)sc3N[C@H](N=C(O)c23)c4ccc(OC(=O)c5ccccc5)c(OC)c4 InChIKey=KVDFQQIZOKYZBV-QFIPXVFZSA-O InChI=1S/C25H25N3O4S/c1-3-28-12-11-17-20(14-28)33-24-21(17)23(29)26-22(27-24)16-9-10-18(19(13-16)31-2)32-25(30)15-7-5-4-6-8-15/h4-10,13,22,27H,3,11-12,14H2,1-2H3,(H,26,29)/p+1/t22-/m0/s1 InChI=1/C25H25N3O4S/c1-3-28-12-11-17-20(14-28)33-24-21(17)23(29)26-22(27-24)16-9-10-18(19(13-16)31-2)32-25(30)15-7-5-4-6-8-15/h4-10,13,22,27H,3,11-12,14H2,1-2H3,(H,26,29)/p+1/t22-/m0/s1/fC25H26N3O4S/h28-29H/q+1 CC[NH+]1CCc2c(sc3c2C(=N[C@@H](N3)c4ccc(c(c4)OC)OC(=O)c5ccccc5)O)C1 C01[X(C25H26N3O4S1)] 171 C01 551 COc1cc(ccc1OC(=O)c1ccccc1)[C@H]1N=C(O)c2c(N1)sc1c2CC[NH+](C1)CC CC[NH]1CC[C]2=C(C1)S[C]1[C]2C(=N[C@@H](N1)[C]1[CH][CH][C]([C]([CH]1)OC)OC(=O)[C]1[CH][CH][CH][CH][CH]1)O CC[NH]1CCC2=C(C1)S[C]3N[C@H](N=C(O)[C]23)[C]4[CH][CH][C](OC(=O)[C]5[CH][CH][CH][CH][CH]5)[C]([CH]4)OC InChIKey=XNUFYIVKUXWNBT-QFIPXVFZSA-N InChI=1S/C25H26N3O4S/c1-3-28-12-11-17-20(14-28)33-24-21(17)23(29)26-22(27-24)16-9-10-18(19(13-16)31-2)32-25(30)15-7-5-4-6-8-15/h4-10,13,22,27-28H,3,11-12,14H2,1-2H3,(H,26,29)/t22-/m0/s1 InChI=1/C25H26N3O4S/c1-3-28-12-11-17-20(14-28)33-24-21(17)23(29)26-22(27-24)16-9-10-18(19(13-16)31-2)32-25(30)15-7-5-4-6-8-15/h4-10,13,22,27-28H,3,11-12,14H2,1-2H3,(H,26,29)/t22-/m0/s1/f/h29H 3311.1443932128 -1821.9519858 1-A 29539.8453 122 429 551 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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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 6 6 7 1 6 6 6 6 16 6 6 6 7 6 1 7 6 6 6 6 6 6 8 6 8 6 8 6 6 6 6 6 6 8 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 14.00307 12.00000 1.00783 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 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 1.00783 1.00783 1.00783 1.00783 4330.9358 51186.7207 52056.2988 1.00000 -0.00133 -0.00240 0.00134 0.99999 0.00492 0.00239 -0.00492 0.99999 1 0.02000 0.00169 0.00166 0.41671 0.03526 0.03467 13.38 14.40 31.54 38.95 44.82 71.41 88.66 91.20 116.98 130.45 144.87 171.99 185.07 228.77 235.23 249.67 265.32 279.11 304.13 331.03 337.27 362.38 402.96 425.68 437.94 450.50 455.00 472.37 491.81 495.17 545.75 577.87 599.09 608.08 655.58 675.88 701.99 707.71 730.25 763.10 789.80 807.67 843.27 851.99 868.85 874.84 887.94 910.15 959.16 972.74 993.58 1026.98 1046.81 1083.56 1087.02 1135.35 1151.30 1161.41 1186.03 1202.85 1242.21 1272.99 1278.34 1296.47 1302.36 1325.50 1387.46 1402.43 1406.79 1414.43 1434.48 1488.53 1501.88 1526.99 1536.98 1552.55 1558.72 1567.13 1571.88 1584.56 1608.53 1610.84 1619.61 1639.89 1654.15 1684.65 1696.60 1701.38 1725.55 1735.12 1751.72 1775.10 1782.75 1829.31 1829.80 1851.27 1861.04 1869.28 1885.17 1888.44 1921.14 1940.71 1960.73 1970.14 1978.52 2029.77 2032.58 2033.99 2047.48 2074.85 2085.90 2106.62 2117.00 2123.89 2148.55 2171.73 2202.20 2232.94 2246.36 2269.49 2279.33 2291.04 2296.76 2308.50 2325.31 2338.39 2349.01 2356.15 2360.97 2368.22 2372.29 2375.33 2377.50 2384.20 2397.35 2400.45 2411.97 2455.36 2567.88 2570.80 2587.85 2600.00 2609.77 2757.76 2889.40 4587.21 4622.36 4638.86 4640.33 4664.29 4711.78 4715.92 4724.04 4739.63 4741.73 4759.06 4764.97 4799.42 4811.25 4827.97 4841.88 4861.83 4874.32 4878.11 4880.21 4898.38 4907.71 4916.76 5301.64 5570.87 5809.46 0.517209 0.545254 0.546198 0.453544 -1821.434776 -1821.406732 -1821.405788 -1821.498442 3.107630D-04 MUNgauss RevisionA2.0 retrievium 26-Dec-2020 DUDE CC[NH+]1CCc2c(sc3c2C(=N[C@@H](N3)c4ccc(c(c4)OC)OC(=O)c5ccccc5)O)C1 C08927662 RHF 6-31G(d) (6D,10F) C1 464.164403 |X|Y|Z| 33.810527 39.465855 163.824872 60.239926 27 6 7 8 16 22 3 1 1 |36.858105| |12.521903|36.858105| |7.557622|12.648909|53.358707| |7.367236|9.284898|25.685761|0.500000| |5.987005|7.572290|17.210851|0.258454|36.858105| |4.307779|4.954653|10.390273|0.204689|12.506150|36.858105| |3.665953|4.428522|9.211543|0.183475|7.635224|12.655237|36.858105| |3.855276|5.026555|10.640046|0.200267|6.863546|7.670414|14.178917|36.858105| |2.920227|3.588594|6.344978|0.126499|4.211491|4.719873|7.360232|10.842303|388.023441| |2.619831|3.054427|5.389935|0.110519|3.981757|5.048095|8.177504|7.701154|78.038052|36.858105| |2.891406|3.331394|6.136239|0.126586|4.921796|7.267842|13.273348|8.234654|52.369682|13.914895|36.858105| |2.502370|2.766341|4.802523|0.099516|4.008172|5.753496|7.206261|5.104745|34.434226|8.014866|13.088273|36.858105| |2.161712|2.364310|3.952395|0.082134|3.179384|4.177609|5.054961|4.060754|30.248997|6.923319|7.935748|15.175480|53.358707| |2.047312|2.257131|3.729009|0.077852|2.856477|3.566683|4.506622|3.967045|33.270200|7.856465|6.794646|8.151705|17.985432|36.858105| |2.025976|2.203258|3.620095|0.077192|2.723408|3.376658|4.162653|3.712136|30.674014|6.584864|5.897216|6.706731|12.625408|17.520292|0.500000| |2.217881|2.518087|4.222881|0.087033|3.138827|3.840611|5.302482|5.021557|49.569389|14.304292|8.055288|7.068796|10.720836|12.879190|0.253372|53.358707| 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|6.879449|7.250675|12.312723|0.216393|17.666701|8.806337|5.559723|5.002164|24.354789|3.311931|4.022237|3.492249|3.864969|2.541599|0.068150|3.696832|2.152569|2.090294|1.821445|1.666922|1.694987|1.905952|2.729277|1.517721|2.658733|1.418054|2.600145|1.281778|1.210122|1.115629|1.084557|1.134790|1.234857|6.817764|5.629650|0.143004|0.162772|0.237613|0.144634|0.193853|0.301204|0.500000| |3.687932|4.113179|7.609815|0.146255|8.955780|17.617182|8.902335|5.848426|29.084864|4.610768|6.629808|6.050756|5.915898|3.538291|0.091096|5.006625|2.875050|2.813318|2.350422|2.087414|2.107616|2.423750|3.299617|1.805135|3.252209|1.699195|3.098626|1.511865|1.404088|1.281198|1.248319|1.321610|1.458054|13.525410|4.933373|0.085894|0.097562|0.111303|0.097114|0.112744|0.219316|0.206803|0.500000| |4.298290|4.562160|8.968775|0.203356|8.815754|17.535848|8.913574|6.092979|29.566886|4.546166|6.367944|5.455768|5.532496|3.467981|0.094478|4.894323|2.750362|2.575754|2.169762|1.981061|2.053533|2.388576|3.260375|1.823675|3.089241|1.622014|2.966854|1.446038|1.347720|1.231845|1.199158|1.266276|1.393410|10.882123|5.259965|0.096065|0.121360|0.127790|0.107894|0.114368|0.173236|0.219018|0.305348|0.500000| |2.072129|2.354918|3.853160|0.078995|2.803807|3.284736|4.364315|4.411944|46.403957|9.341997|5.826996|5.176958|7.849942|8.889369|0.200982|26.046526|7.404178|5.832613|4.475422|4.110110|4.535093|5.993850|6.504285|3.514229|5.747134|3.060019|6.054167|2.470783|2.263285|1.944817|1.818795|1.920172|2.224961|6.782748|3.358130|0.052361|0.058150|0.056032|0.065290|0.063101|0.076803|0.068004|0.087287|0.085619|0.500000| |1.799097|1.988618|3.172697|0.063624|2.516238|2.987453|3.499069|3.151159|25.045186|4.785193|4.529716|5.467038|9.596705|6.981998|0.141485|8.105982|8.925694|17.749580|8.908498|5.660413|4.930243|5.639080|6.513888|3.127555|7.514366|3.557173|6.377319|2.861280|2.474072|2.130360|2.057480|2.262641|2.689258|8.009877|2.557363|0.045777|0.049473|0.050401|0.053255|0.055009|0.070946|0.062956|0.087890|0.077322|0.151426|0.500000| |1.464779|1.596867|2.456900|0.049360|1.905277|2.153078|2.421214|2.285562|18.218394|3.085107|2.877166|3.217964|5.213753|4.083407|0.096684|5.036489|5.649706|8.866425|17.736243|9.028053|5.652694|4.966339|7.645024|3.338256|13.141376|5.589555|9.125956|4.261446|3.428280|2.847939|2.756878|3.134193|3.967435|5.110203|1.962268|0.037924|0.040327|0.040879|0.043304|0.044372|0.053935|0.048765|0.062464|0.056771|0.104800|0.213344|0.500000| 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