Version2.2 2021-02-05T06:31:28Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 01-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(c(c1)NC(=O)COC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]3C2=O)C=C4)N5CCCC5=O C11652269 RHF 6-31G(d) (6D,7F) c1ccc(c(c1)NC(=O)COC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]3C2=O)C=C4)N5CCCC5=O C01[X(C23H23N3O6)] 159 C1 526 O=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2C=C1)OCC(=O)Nc1ccccc1N1CCCC1=O O=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2C=C1)OCC(=O)Nc1ccccc1N1CCCC1=O O=C(COC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@@H](C=C3)[C@H]2C1=O)Nc4ccccc4N5CCCC5=O InChIKey=MWVWTZWVIGGRHA-BAEXCKCRSA-N InChI=1S/C23H23N3O6/c27-17(24-15-4-1-2-5-16(15)25-9-3-6-18(25)28)12-32-19(29)11-26-22(30)20-13-7-8-14(10-13)21(20)23(26)31/h1-2,4-5,7-8,13-14,20-21H,3,6,9-12H2,(H,24,27)/t13-,14+,20-,21+ InChI=1/C23H23N3O6/c27-17(24-15-4-1-2-5-16(15)25-9-3-6-18(25)28)12-32-19(29)11-26-22(30)20-13-7-8-14(10-13)21(20)23(26)31/h1-2,4-5,7-8,13-14,20-21H,3,6,9-12H2,(H,24,27)/t13-,14+,20-,21+/f/h24H c1ccc(c(c1)NC(=O)COC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]3C2=O)C=C4)N5CCCC5=O C01[X(C23H23N3O6)] 159 C01 526 O=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2C=C1)OCC(=O)Nc1ccccc1N1CCCC1=O O=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2C=C1)OCC(=O)N[C]1[CH][CH][CH][CH][C]1N1CCCC1=O O=C(COC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@@H](C=C3)[C@H]2C1=O)N[C]4[CH][CH][CH][CH][C]4N5CCCC5=O InChIKey=MWVWTZWVIGGRHA-BAEXCKCRSA-N InChI=1S/C23H23N3O6/c27-17(24-15-4-1-2-5-16(15)25-9-3-6-18(25)28)12-32-19(29)11-26-22(30)20-13-7-8-14(10-13)21(20)23(26)31/h1-2,4-5,7-8,13-14,20-21H,3,6,9-12H2,(H,24,27)/t13-,14+,20-,21+ InChI=1/C23H23N3O6/c27-17(24-15-4-1-2-5-16(15)25-9-3-6-18(25)28)12-32-19(29)11-26-22(30)20-13-7-8-14(10-13)21(20)23(26)31/h1-2,4-5,7-8,13-14,20-21H,3,6,9-12H2,(H,24,27)/t13-,14+,20-,21+/f/h24H 3071.6734412326 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0.4880 0.2596 0.8540 0.5133 0.7946 0.5001 0.8541 0.5765 0.3602 0.3678 0.2992 0.3681 0.1051 0.8571 0.3470 0.0985 0.3541 0.8044 0.8471 0.8500 0.6648 0.8405 0.2446 0.8567 0.8339 0.8571 0.8571 0.2666 0.2296 0.3071 0.2109 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 6 6 6 6 6 6 7 6 8 6 8 6 8 6 7 6 8 6 1 6 1 6 6 1 6 1 6 8 6 6 7 6 6 6 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 15.99491 12.00000 15.99491 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 1.00783 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 15.99491 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 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 5102.2616 39413.8008 42304.1905 0.99999 0.00208 -0.00242 -0.00209 0.99999 -0.00467 0.00241 0.00468 0.99999 1 0.01698 0.00220 0.00205 0.35371 0.04579 0.04266 8.76 12.00 32.31 33.18 62.67 73.83 85.49 114.13 116.69 128.11 134.36 145.84 176.06 190.19 232.50 235.14 249.81 272.10 323.73 346.08 355.52 444.76 449.81 459.44 473.26 529.95 545.35 569.91 621.45 644.17 721.27 738.65 771.80 788.44 822.50 860.58 884.24 900.55 904.50 912.28 945.43 969.68 972.25 996.18 1017.55 1021.73 1080.54 1093.62 1111.63 1131.34 1173.63 1191.61 1195.32 1226.37 1236.32 1252.85 1299.26 1319.32 1322.94 1340.62 1382.82 1410.41 1417.38 1419.67 1430.31 1440.76 1476.05 1477.48 1489.17 1494.86 1511.13 1522.45 1546.83 1549.87 1568.08 1581.97 1593.35 1606.66 1616.95 1655.16 1684.70 1701.36 1723.20 1739.28 1741.59 1747.17 1753.30 1761.02 1798.45 1819.19 1869.17 1869.70 1889.36 1900.89 1904.94 1911.99 1940.51 1958.97 1975.95 1987.06 1999.18 2001.67 2017.08 2023.02 2041.20 2050.17 2063.56 2073.17 2079.80 2106.12 2114.58 2116.41 2147.77 2158.67 2169.92 2240.55 2271.21 2283.02 2291.04 2307.36 2321.59 2341.76 2366.60 2371.95 2377.73 2401.31 2425.10 2474.73 2575.21 2601.51 2603.59 2794.95 2855.60 2866.95 2910.93 2953.41 4629.37 4641.98 4643.99 4658.64 4683.58 4698.37 4715.60 4728.71 4732.17 4735.33 4746.50 4754.30 4755.94 4763.07 4768.36 4808.93 4842.46 4860.45 4879.19 4880.44 4915.18 4922.06 5473.50 0.475299 0.500919 0.501863 0.412740 -1496.487612 -1496.461992 -1496.461048 -1496.550171 2.989200D-04 MUNgauss RevisionA2.1 retrievium 05-Feb-2021 DUDE c1ccc(c(c1)NC(=O)COC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]3C2=O)C=C4)N5CCCC5=O C11652269 RHF 6-31G(d) (6D,10F) C1 437.158686 |X|Y|Z| 143.613900 48.433427 27.685329 57.747137 27 6 7 8 23 3 1 |36.858105| |13.741639|36.858105| |7.973408|13.806927|36.858105| |6.860539|7.904677|13.704566|36.858105| |7.912162|6.840633|7.926468|13.679078|36.858105| |13.803947|7.948308|6.909211|7.931283|13.699518|36.858105| |5.146747|4.540034|5.157535|7.851388|13.491508|7.815408|53.358707| |4.338983|3.719526|3.970850|5.288887|7.743882|6.253122|19.102756|36.858105| |4.475365|3.708919|3.775288|4.703013|6.649799|6.298418|11.454254|15.965847|73.516695| |3.278527|2.925671|3.140344|3.997092|5.074529|4.289034|10.844276|12.511897|14.169446|36.858105| |2.839707|2.546883|2.683125|3.263845|3.957207|3.550357|7.285745|8.026393|12.726926|13.551432|73.516695| |2.393149|2.182170|2.294361|2.721945|3.167320|2.886812|5.532843|5.275747|8.540672|8.184918|25.638939|36.858105| |2.260568|2.081918|2.202006|2.606102|2.985319|2.702431|5.198281|4.603961|7.150114|7.189840|15.257583|16.067417|73.516695| |2.138150|1.958726|2.034101|2.349101|2.677069|2.508702|4.408622|4.078163|7.207429|5.221497|14.556334|12.577712|14.088904|36.858105| |1.857955|1.722716|1.789116|2.036845|2.270571|2.136931|3.655828|3.198728|5.562907|4.002093|9.451757|7.820130|12.322429|13.273958|53.358707| 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|3.759958|4.334509|6.119179|7.574325|5.325063|4.020773|6.582119|3.938537|6.369187|3.360224|5.209817|2.532217|4.320299|2.242541|2.690798|1.938593|3.703536|1.698694|0.047134|1.543660|0.042491|1.406532|1.456439|0.038299|1.617858|0.043776|1.769297|3.074388|1.487905|1.540689|17.738437|36.858105| |2.971735|3.350943|4.404017|5.138591|4.004463|3.162756|5.329643|3.293839|5.252149|3.021705|4.729212|2.380641|4.157938|2.110034|2.588057|1.900063|3.655089|1.680368|0.047187|1.528670|0.042444|1.391847|1.423959|0.037364|1.583322|0.043052|1.704377|2.932326|1.444472|1.505967|11.043438|12.421896|36.858105| |2.939747|3.191285|4.102193|5.130218|4.237930|3.252637|6.074755|3.652339|5.548598|3.492639|5.261886|2.666939|4.768673|2.291169|2.817024|2.068616|3.967583|1.826487|0.051779|1.634718|0.045268|1.489291|1.524446|0.039950|1.719483|0.047103|1.852098|3.175494|1.528949|1.591496|11.144275|7.921765|12.452540|36.858105| 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|8.931272|5.651815|4.975221|5.655938|8.956481|17.773670|9.792357|6.735165|12.916145|4.603051|6.854048|3.103181|5.110570|2.694454|3.093048|2.045364|3.651615|1.804402|0.048731|1.611859|0.042682|1.514173|1.648829|0.044423|1.839839|0.050165|2.124940|3.945789|1.673318|1.650306|5.651160|3.396126|2.774357|2.895613|3.663322|6.793548|0.215707|0.124124|0.107914|0.500000| |4.376690|4.065120|4.757565|7.095888|9.316583|5.997881|25.949437|9.317692|10.798661|7.669598|8.879627|4.008864|7.022730|3.129761|3.616734|2.475049|4.547814|2.137783|0.059342|1.851243|0.049620|1.703815|1.815160|0.047942|2.099606|0.057718|2.388104|4.231750|1.809645|1.830396|9.410161|4.814208|4.148118|5.118504|7.679345|16.677512|0.100744|0.092187|0.111866|0.153848|0.500000| |3.183128|2.807326|2.955059|3.662933|4.650114|4.129735|9.270881|8.909881|11.428857|17.593822|16.523484|7.317694|12.979669|4.766722|5.233781|3.308032|5.754395|2.795414|0.076302|2.310145|0.060054|2.135315|2.360846|0.062307|2.857090|0.078886|3.466755|6.299737|2.315084|2.286591|4.793351|2.975846|2.720525|3.161555|3.751352|7.547721|0.080456|0.067480|0.072363|0.126731|0.192619|0.500000| |3.055169|2.827631|3.132605|4.045210|4.809991|3.877180|10.121506|8.797109|10.622329|17.610936|16.549117|7.218821|12.670421|4.735445|5.215943|3.522116|6.528259|2.877317|0.079686|2.382484|0.063251|2.137474|2.294793|0.059355|2.771426|0.075276|3.248310|5.571823|2.281205|2.330624|5.777838|3.635590|3.377469|4.087439|4.719769|9.111259|0.075291|0.067756|0.078013|0.109923|0.229770|0.302496|0.500000| 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