Version2.4 2021-06-09T04:32:08Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 14-Oct-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCc1ccc2c(c1)c(=O)c3c(o2)C(=O)N([C@@H]3c4ccc(cc4)OCC(=O)N)Cc5ccccc5Cl C40044297 RHF 6-31G(d) (6D,7F) CCc1ccc2c(c1)c(=O)c3c(o2)C(=O)N([C@@H]3c4ccc(cc4)OCC(=O)N)Cc5ccccc5Cl C01[X(C28H23Cl1N2O5)] 171 C1 590 CCc1ccc2c(c1)c(=O)c1c(o2)C(=O)N([C@@H]1c1ccc(cc1)OCC(=O)N)Cc1ccccc1Cl CCc1ccc2c(c1)c(=O)c1c(o2)C(=O)N([C@@H]1c1ccc(cc1)OCC(=O)N)Cc1ccccc1Cl CCc1ccc2OC3=C([C@H](N(Cc4ccccc4Cl)C3=O)c5ccc(OCC(N)=O)cc5)C(=O)c2c1 InChIKey=LUTBIPMDRWNCSA-RUZDIDTESA-N InChI=1S/C28H23ClN2O5/c1-2-16-7-12-22-20(13-16)26(33)24-25(17-8-10-19(11-9-17)35-15-23(30)32)31(28(34)27(24)36-22)14-18-5-3-4-6-21(18)29/h3-13,25H,2,14-15H2,1H3,(H2,30,32)/t25-/m1/s1 InChI=1/C28H23ClN2O5/c1-2-16-7-12-22-20(13-16)26(33)24-25(17-8-10-19(11-9-17)35-15-23(30)32)31(28(34)27(24)36-22)14-18-5-3-4-6-21(18)29/h3-13,25H,2,14-15H2,1H3,(H2,30,32)/t25-/m1/s1/f/h30H2 CCc1ccc2c(c1)c(=O)c3c(o2)C(=O)N([C@@H]3c4ccc(cc4)OCC(=O)N)Cc5ccccc5Cl C01[X(C28H23Cl1N2O5)] 171 C01 590 CCc1ccc2c(c1)c(=O)c1c(o2)C(=O)N([C@@H]1c1ccc(cc1)OCC(=O)N)Cc1ccccc1Cl CC[C]1[CH][CH][C]2[C]([CH]1)C(=O)C1=C(O2)C(=O)N([C@@H]1[C]1[CH][CH][C]([CH][CH]1)OCC(=O)N)C[C]1[CH][CH][CH][CH][C]1Cl CC[C]1[CH][CH][C]2OC3=C([C@@H]([C]4[CH][CH][C]([CH][CH]4)OCC(N)=O)N(C[C]5[CH][CH][CH][CH][C]5Cl)C3=O)C(=O)[C]2[CH]1 InChIKey=LUTBIPMDRWNCSA-RUZDIDTESA-N InChI=1S/C28H23ClN2O5/c1-2-16-7-12-22-20(13-16)26(33)24-25(17-8-10-19(11-9-17)35-15-23(30)32)31(28(34)27(24)36-22)14-18-5-3-4-6-21(18)29/h3-13,25H,2,14-15H2,1H3,(H2,30,32)/t25-/m1/s1 InChI=1/C28H23ClN2O5/c1-2-16-7-12-22-20(13-16)26(33)24-25(17-8-10-19(11-9-17)35-15-23(30)32)31(28(34)27(24)36-22)14-18-5-3-4-6-21(18)29/h3-13,25H,2,14-15H2,1H3,(H2,30,32)/t25-/m1/s1/f/h30H2 3842.8298183029 -2016.4359968 1-A 23057.6560 131 459 590 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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 6 6 6 6 6 6 6 8 6 6 8 6 8 7 6 1 6 6 6 6 6 6 8 6 6 8 7 6 6 6 6 6 6 6 17 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 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 15.99491 12.00000 15.99491 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 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 19543.4329 25096.6275 39778.4631 0.99762 0.06858 0.00681 -0.06853 0.99763 -0.00659 -0.00724 0.00611 0.99996 1 0.00443 0.00345 0.00218 0.09235 0.07191 0.04537 18.68 25.80 29.41 32.26 46.30 51.23 55.77 64.04 70.34 84.96 119.66 144.13 155.62 172.90 186.42 211.59 226.57 233.34 255.36 294.80 330.39 350.13 375.32 386.77 403.27 417.15 423.90 460.79 464.87 489.50 512.93 564.96 586.61 591.13 629.78 662.24 666.29 674.29 693.36 699.23 743.65 761.18 794.05 800.14 817.73 834.95 847.68 874.67 886.57 918.17 943.81 974.24 1000.44 1004.09 1042.75 1063.00 1069.39 1095.89 1134.08 1152.23 1174.13 1208.72 1217.46 1221.24 1231.24 1238.74 1252.55 1297.18 1310.35 1325.93 1336.53 1360.69 1361.44 1379.61 1401.31 1428.51 1441.89 1491.18 1519.01 1520.56 1543.22 1559.48 1561.99 1576.27 1593.17 1598.07 1617.37 1625.37 1643.13 1665.14 1671.44 1708.37 1712.48 1732.72 1739.07 1741.66 1761.19 1780.54 1787.45 1797.44 1834.32 1861.33 1875.98 1877.38 1890.99 1902.97 1918.66 1929.33 1958.12 1975.35 2009.22 2014.66 2022.94 2036.50 2047.39 2063.64 2069.12 2079.44 2095.88 2155.26 2159.16 2218.00 2244.77 2247.87 2280.05 2289.91 2314.34 2318.15 2352.01 2360.59 2363.86 2369.91 2374.95 2377.37 2385.83 2390.08 2442.39 2546.16 2551.99 2560.62 2591.25 2595.03 2621.19 2626.61 2699.39 2822.93 2877.64 2901.70 4601.41 4608.29 4620.34 4659.80 4667.72 4669.41 4675.61 4703.01 4713.41 4782.82 4838.45 4842.55 4844.12 4855.56 4860.02 4879.67 4882.48 4893.81 4894.44 4894.46 4897.01 5509.78 5688.43 0.493610 0.523402 0.524347 0.426733 -2015.942387 -2015.912594 -2015.911650 -2016.009264 3.273990D-04 MUNgauss RevisionA2.1 retrievium 09-Jun-2021 DUDE CCc1ccc2c(c1)c(=O)c3c(o2)C(=O)N([C@@H]3c4ccc(cc4)OCC(=O)N)Cc5ccccc5Cl C40044297 RHF 6-31G(d) (6D,10F) C1 502.129550 |X|Y|Z| 96.223622 110.897369 38.735453 74.491010 26 6 7 8 24 1 1 |36.858105| |12.424627|36.858105| |7.499464|12.581001|36.858105| |5.751207|7.516102|13.577353|36.858105| |4.196580|5.002054|7.848631|13.869724|36.858105| |3.748060|4.427679|6.831438|8.001285|13.708279|36.858105| |4.100683|4.987633|7.857061|6.881075|7.883348|13.723178|36.858105| |5.552672|7.549724|13.843977|8.003402|6.872844|7.948420|13.615149|36.858105| |3.287908|3.791429|5.042702|4.479460|5.040026|7.620766|12.834252|7.609918|36.858105| |3.190320|3.637918|4.487083|3.795612|3.981703|5.284425|8.030408|6.635799|15.886838|73.516695| |2.728151|3.052147|3.920505|3.822847|4.613199|6.948768|7.818777|5.084136|13.035808|14.366756|36.858105| |2.666076|2.972803|3.872630|4.085309|5.385793|8.344911|7.058896|4.650853|7.860461|9.594404|14.388926|36.858105| |2.978571|3.364920|4.592728|5.294169|8.140329|14.002831|7.906137|5.199952|6.604402|8.294542|8.030675|14.411215|73.516695| |2.213390|2.413413|2.978290|3.156294|3.964255|5.166971|4.546107|3.408468|5.127592|7.244500|8.210092|12.737235|13.737531|36.858105| |2.056713|2.221943|2.698375|2.937887|3.694238|4.457521|3.773232|2.965791|3.973308|5.823371|5.500771|7.894686|11.582385|15.972905|73.516695| |2.076136|2.251826|2.713641|2.761831|3.290675|4.215590|4.102918|3.171744|5.098313|7.677176|8.295573|8.454494|9.642735|14.031131|14.738672|53.358707| |2.273858|2.484376|3.009564|2.934699|3.402389|4.513430|4.875350|3.699853|7.100190|10.928313|12.627749|8.206544|9.369119|8.057606|9.618421|17.738088|36.858105| |2.166433|2.395138|2.851445|2.741945|3.104186|3.996732|4.417459|3.495705|6.348487|10.739198|8.922190|6.278846|7.936728|6.190398|8.093599|12.392344|17.577760|0.500000| |2.197505|2.328986|2.741806|2.627963|2.945065|3.725887|4.119834|3.335772|5.737545|9.956134|7.503073|5.537923|7.288815|5.491539|7.475414|10.389498|12.513033|0.248191|36.858105| |2.088514|2.206176|2.522373|2.361626|2.558121|3.129080|3.564781|3.059387|4.866966|9.545607|5.409539|4.115158|5.830119|4.006208|5.796598|7.063616|7.534615|0.204187|13.683251|36.858105| |1.970561|2.034706|2.272174|2.124844|2.262401|2.679391|3.012880|2.690801|3.835383|7.534591|4.049201|3.302520|4.915542|3.242388|4.907536|5.379536|5.007735|0.133499|7.894311|13.827784|36.858105| |1.945744|1.971273|2.198730|2.084962|2.229037|2.607306|2.856874|2.555679|3.482357|6.519887|3.728230|3.186024|4.823111|3.171803|4.901258|5.092099|4.412624|0.110938|6.816032|7.944459|13.697804|36.858105| |2.033248|2.056987|2.338699|2.260293|2.469519|2.921078|3.117739|2.709300|3.760424|6.644223|4.238445|3.719959|5.550220|3.766756|5.788006|5.988377|4.984964|0.116449|7.876245|6.888732|7.936894|13.744219|36.858105| |2.164742|2.236728|2.617127|2.553871|2.871908|3.539108|3.749621|3.091637|4.732896|7.933125|5.912282|5.033914|6.992539|5.160033|7.437378|8.675579|7.507953|0.155909|13.775957|8.004462|6.908560|7.947398|13.717633|36.858105| |1.802090|1.801003|1.967070|1.864035|1.962671|2.237545|2.432753|2.240798|2.852815|5.371763|2.965649|2.612106|4.085228|2.601053|4.136092|4.039760|3.363666|0.087142|4.599312|5.302870|8.212544|14.110211|7.857830|5.197085|73.516695| |1.730247|1.705662|1.852977|1.776963|1.870348|2.097787|2.234265|2.071073|2.534883|4.654768|2.643910|2.407756|3.841319|2.416946|3.929245|3.646863|2.914850|0.074602|3.783388|3.998623|5.280424|8.040097|6.722757|4.514146|24.435804|36.858105| |1.571789|1.542324|1.647723|1.577040|1.640218|1.810490|1.925163|1.818417|2.148583|3.978427|2.205228|2.026331|3.284935|2.031467|3.346405|3.031431|2.400462|0.062952|2.968248|3.199937|4.086132|5.223934|4.399258|3.337992|14.328997|12.504798|36.858105| |1.487778|1.470223|1.563570|1.491584|1.546799|1.706640|1.821817|1.727016|2.043233|3.821466|2.091702|1.912420|3.093065|1.922945|3.166091|2.893283|2.298718|0.061393|2.812775|3.123705|4.013013|4.751536|3.852075|3.042840|12.608033|7.963121|15.995903|73.516695| |1.527171|1.481819|1.571626|1.512299|1.565592|1.705215|1.795824|1.711198|1.962352|3.596176|2.002670|1.870557|3.081804|1.869700|3.118148|2.733749|2.133265|0.055742|2.562524|2.680319|3.247845|4.018889|3.674838|2.899930|9.538151|7.893603|14.007751|15.084829|53.358707| |1.794889|1.922860|2.249225|2.288892|2.654752|3.205923|3.128683|2.559191|3.723334|5.983699|5.133727|5.202437|6.970373|7.742172|11.715644|17.881842|7.420571|0.183948|6.042539|4.638996|3.736411|3.576548|4.106802|5.423590|5.163802|2.642964|2.221522|3.808359|2.715433|36.858105| |1.675121|1.807331|2.079831|2.084107|2.359593|2.802160|2.814327|2.365988|3.371294|5.664937|4.330730|4.136715|5.805413|5.282640|8.250960|10.439032|6.146868|0.185903|5.128865|4.502003|3.615627|3.280056|3.494121|4.285209|4.848158|2.435344|2.100421|3.682485|2.548971|12.554519|36.858105| 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|8.855083|17.557308|8.928131|5.628626|4.197536|3.982289|4.732245|7.216728|3.808883|6.805617|3.003914|2.841149|5.524980|2.323953|3.770561|3.010332|2.480020|0.067460|2.337011|2.256982|2.082411|1.990028|2.043815|2.210638|3.239758|1.709479|1.553103|2.648520|2.020354|1.897304|1.807210|1.707190|1.607574|1.592563|1.671446|1.783390|14.844505|0.172925|0.211076|0.213018|0.304249|0.500000| |5.732030|6.991132|8.878273|17.701668|9.010427|5.681393|4.954999|5.676688|3.574862|5.571768|3.162055|3.395960|7.605924|2.754045|4.671877|3.298852|2.530059|0.066193|2.296756|2.085908|1.902645|1.878669|2.027361|2.254845|3.024289|1.636244|1.466264|2.468393|1.928076|2.055895|1.883608|1.719228|1.585232|1.577842|1.700088|1.867064|16.366741|0.183111|0.133174|0.128072|0.208813|0.142504|0.500000| |3.581229|4.072532|5.590019|8.885778|17.744097|8.944326|5.636290|4.954186|4.115732|5.932290|4.042504|4.943013|13.347718|3.898244|6.794169|4.295971|3.125305|0.079189|2.711861|2.347843|2.092699|2.081729|2.321195|2.686463|3.279567|1.775665|1.562904|2.619085|2.041162|2.596533|2.291270|2.022871|1.822832|1.813150|1.996105|2.265336|20.632333|0.108111|0.094325|0.084025|0.111126|0.096470|0.215162|0.500000| |5.339602|6.940458|8.915909|5.655120|4.953663|5.676669|8.987032|17.731767|7.147721|13.279622|4.657373|4.034043|7.488293|3.083699|4.756482|4.060924|3.575632|0.096085|3.327776|3.174382|2.816040|2.629298|2.713979|3.035898|4.123234|2.118125|1.870943|3.176680|2.384045|2.448704|2.306417|2.166358|2.000531|1.953856|2.052636|2.231997|18.258695|0.124723|0.162550|0.121889|0.144905|0.216180|0.124107|0.107579|0.500000| |2.060402|2.210059|2.511202|2.328831|2.499755|3.045431|3.519357|3.060301|4.846860|9.986850|5.174813|3.906480|5.597446|3.757417|5.467059|6.553275|7.007827|0.225870|8.905710|17.719277|8.984139|5.657529|4.960409|5.673689|7.628776|3.343297|2.809872|4.984303|3.248133|4.335570|4.545490|4.976334|4.375235|3.720355|3.527756|3.825703|25.220789|0.054381|0.061478|0.052527|0.055865|0.063594|0.057169|0.063490|0.089499|0.500000| |1.869141|1.926522|2.113218|1.962287|2.058888|2.396664|2.701666|2.478389|3.357815|6.747631|3.425600|2.843785|4.334601|2.782509|4.290204|4.512726|4.079222|0.113896|5.616296|8.891452|17.743094|8.963691|5.662234|4.972617|13.526795|4.898381|4.112937|7.573871|4.390146|3.196189|3.214355|3.667964|3.355175|2.814449|2.590719|2.730968|18.612346|0.049533|0.056549|0.048333|0.048707|0.055288|0.049189|0.052972|0.073050|0.215106|0.500000| |1.970959|1.965420|2.217778|2.169570|2.366157|2.736738|2.852164|2.513169|3.285838|5.710370|3.656457|3.371173|5.202547|3.445570|5.489476|5.216867|4.084327|0.096560|5.639402|4.963691|5.630737|8.859013|17.757592|8.954939|12.439445|7.410381|4.670873|6.924151|5.518726|3.649366|3.079641|3.146435|2.632913|2.276316|2.245862|2.542594|18.642492|0.054408|0.059784|0.049947|0.049762|0.053780|0.054611|0.062523|0.069277|0.107709|0.124136|0.500000| |2.193579|2.262214|2.680772|2.687102|3.099800|3.824644|3.846013|3.111584|4.602040|7.271945|6.015530|5.701529|7.908903|6.113627|8.901237|9.420988|6.945330|0.140758|8.925374|5.666772|4.969890|5.664550|8.969100|17.708528|7.459225|3.915811|2.984403|4.806297|3.649868|5.686631|4.168044|3.854480|3.044608|2.677837|2.769790|3.339319|25.160047|0.060872|0.065548|0.054502|0.057295|0.061157|0.065944|0.081810|0.082505|0.124312|0.107850|0.218430|0.500000| |1.857858|1.810211|1.967114|1.884830|1.977689|2.210159|2.354363|2.192891|2.635943|4.806103|2.713779|2.484565|4.011419|2.450584|3.985665|3.620404|2.900752|0.073201|3.719201|3.794426|4.770959|7.035548|6.688525|4.555162|16.565872|17.529618|8.819481|10.556745|10.144528|2.560866|2.322762|2.437979|2.165634|1.901316|1.841942|2.003049|14.737989|0.050829|0.056961|0.047949|0.045801|0.050131|0.048182|0.052019|0.062134|0.088302|0.120430|0.221229|0.112626|0.500000| |1.651352|1.635275|1.787233|1.735889|1.846393|2.069561|2.166815|1.985888|2.447096|4.409522|2.618013|2.426580|3.854803|2.497552|4.104475|3.778776|2.928808|0.074402|3.765351|3.827377|4.802361|7.125587|6.846415|4.633829|16.514040|17.525989|8.994091|11.642112|9.195068|2.804599|2.550111|2.744598|2.411869|2.070416|1.979584|2.154284|15.526022|0.045345|0.049782|0.042726|0.041853|0.045263|0.044503|0.049140|0.055756|0.088825|0.120589|0.228197|0.114552|0.301074|0.500000| |1.600554|1.540486|1.634789|1.576451|1.630892|1.770208|1.858189|1.773394|2.012285|3.661698|2.046967|1.922992|3.190229|1.909764|3.190895|2.761215|2.150218|0.055650|2.572357|2.637233|3.139012|3.923405|3.743837|2.959639|8.859490|7.377086|9.237881|10.857318|26.091285|1.993103|1.848116|1.940862|1.775367|1.584949|1.530914|1.634852|12.166118|0.044019|0.048585|0.042016|0.039463|0.042651|0.041050|0.043410|0.050226|0.064930|0.084822|0.118237|0.077087|0.229741|0.177652|0.500000| |1.439516|1.395372|1.468385|1.411934|1.453896|1.572895|1.655381|1.589547|1.797680|3.304201|1.824126|1.708771|2.832088|1.706792|2.859523|2.486405|1.935041|0.051050|2.284922|2.404069|2.871345|3.404068|3.104541|2.531977|7.809801|5.728261|9.455829|13.740959|26.030639|1.820593|1.727353|1.841565|1.716757|1.532684|1.463041|1.539602|11.360725|0.039382|0.043376|0.038112|0.035962|0.038920|0.036907|0.038747|0.045301|0.060477|0.080721|0.093064|0.065437|0.150426|0.141852|0.312038|0.500000| |1.747309|1.845109|2.137116|2.160838|2.474503|2.952475|2.917397|2.425165|3.465931|5.689041|4.593759|4.524888|6.254520|6.147935|9.636820|12.462600|6.536613|0.157198|6.458094|4.947005|4.143607|4.118316|4.870784|6.358923|5.865374|3.011638|2.484641|4.233362|3.008586|17.583950|8.968298|7.434640|4.832866|4.009752|4.196736|5.590878|36.687735|0.048221|0.050818|0.044347|0.048025|0.050592|0.054164|0.067111|0.065027|0.121769|0.096539|0.119985|0.182533|0.080014|0.090798|0.061154|0.055553|0.500000| |1.727435|1.847435|2.157074|2.236741|2.617361|3.090965|2.915331|2.404081|3.312354|5.260491|4.432016|4.861507|6.853745|7.660382|13.900680|12.727760|5.583065|0.140305|4.634043|3.695628|3.111806|3.053953|3.517390|4.441484|4.548327|2.388211|2.035158|3.479184|2.526859|17.646969|8.845889|5.799419|4.253675|3.952497|4.602400|6.776782|52.902421|0.048025|0.049459|0.043809|0.048727|0.050237|0.056347|0.072674|0.063168|0.096968|0.075498|0.090384|0.135852|0.064818|0.070807|0.051751|0.047291|0.302765|0.500000| |1.591042|1.682199|1.899344|1.868813|2.064250|2.417808|2.501737|2.163936|3.022743|5.332076|3.648708|3.318548|4.802904|3.876370|6.110416|7.196678|5.125675|0.148058|5.565365|5.508104|4.744707|4.248513|4.272057|4.815424|6.232659|3.030517|2.588772|4.611297|3.039742|7.103131|8.951118|17.720311|8.943966|5.662521|4.971256|5.683059|31.490851|0.043278|0.046375|0.040926|0.043828|0.047043|0.047169|0.055191|0.059914|0.146238|0.116893|0.101778|0.119366|0.076962|0.089478|0.060054|0.056822|0.231236|0.149815|0.500000| |1.413022|1.502534|1.659735|1.618242|1.747792|1.996607|2.086774|1.867757|2.458547|4.475380|2.771785|2.531372|3.838989|2.797572|4.546285|4.705366|3.510169|0.109590|3.572075|3.887238|3.531695|3.060088|2.896640|3.090103|4.857264|2.380688|2.162968|3.989612|2.569651|4.099631|5.616785|8.924723|17.725820|8.909430|5.649980|4.969730|27.418955|0.038156|0.040849|0.036833|0.039539|0.042541|0.041304|0.046728|0.052480|0.116160|0.096816|0.071459|0.078261|0.060612|0.068218|0.050230|0.049270|0.115174|0.098518|0.216088|0.500000| |1.368136|1.477330|1.627897|1.597791|1.723583|1.945823|2.010483|1.811190|2.310377|4.154636|2.571539|2.408448|3.732387|2.640004|4.374489|4.226453|3.077125|0.098708|2.861620|2.972484|2.630190|2.319578|2.262846|2.475187|3.711034|1.865243|1.712659|3.121871|2.090063|3.532380|4.914687|5.650142|8.904071|17.723828|8.936568|5.659391|31.752228|0.036930|0.039007|0.035793|0.039374|0.041902|0.041003|0.046354|0.050566|0.091095|0.071903|0.056908|0.065034|0.048844|0.052915|0.041392|0.040416|0.091176|0.090067|0.124294|0.213985|0.500000| 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