Version2.1 2021-01-12T16:30:55Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 24-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)[C@@H]2c3c(c4ccccc4[nH]3)C[C@@H]5N2C(=O)CN(C5=O)Cc6ccco6 C02105267 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)[C@@H]2c3c(c4ccccc4[nH]3)C[C@@H]5N2C(=O)CN(C5=O)Cc6ccco6 C01[X(C26H23N3O3)] 159 C1 526 Cc1ccc(cc1)[C@H]1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccco1 Cc1ccc(cc1)[C@H]1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccco1 Cc1ccc(cc1)[C@H]2N3[C@@H](Cc4c2[nH]c5ccccc45)C(=O)N(CC3=O)Cc6occc6 InChIKey=XFTQWUTXPFMYDX-WIOPSUGQSA-N InChI=1S/C26H23N3O3/c1-16-8-10-17(11-9-16)25-24-20(19-6-2-3-7-21(19)27-24)13-22-26(31)28(15-23(30)29(22)25)14-18-5-4-12-32-18/h2-12,22,25,27H,13-15H2,1H3/t22-,25+/m0/s1 InChI=1/C26H23N3O3/c1-16-8-10-17(11-9-16)25-24-20(19-6-2-3-7-21(19)27-24)13-22-26(31)28(15-23(30)29(22)25)14-18-5-4-12-32-18/h2-12,22,25,27H,13-15H2,1H3/t22-,25+/m0/s1 Cc1ccc(cc1)[C@@H]2c3c(c4ccccc4[nH]3)C[C@@H]5N2C(=O)CN(C5=O)Cc6ccco6 C01[X(C26H23N3O3)] 159 C01 526 Cc1ccc(cc1)[C@H]1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccco1 O=C1CN(CC2=[CH][CH]=CO2)C(=O)[C@H]2N1[C@H]([C]1[CH][CH][C]([CH][CH]1)C)C1=[C]([C]3[C]([CH][CH][CH][CH]3)N1)C2 C[C]1[CH][CH][C]([CH][CH]1)[C@H]2N3[C@@H](CC4=C2N[C]5[CH][CH][CH][CH][C]45)C(=O)N(CC3=O)Cc6occc6 InChIKey=XFTQWUTXPFMYDX-WIOPSUGQSA-N InChI=1S/C26H23N3O3/c1-16-8-10-17(11-9-16)25-24-20(19-6-2-3-7-21(19)27-24)13-22-26(31)28(15-23(30)29(22)25)14-18-5-4-12-32-18/h2-12,22,25,27H,13-15H2,1H3/t22-,25+/m0/s1 InChI=1/C26H23N3O3/c1-16-8-10-17(11-9-16)25-24-20(19-6-2-3-7-21(19)27-24)13-22-26(31)28(15-23(30)29(22)25)14-18-5-4-12-32-18/h2-12,22,25,27H,13-15H2,1H3/t22-,25+/m0/s1 3115.8745678595 -1385.9311858 1-A 15255.3162 112 414 526 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.63021 -20.52940 -20.52902 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88.3569 2.3370 27.5519 47.5802 22.3120 9.5903 30.3001 15.2828 7.0282 0.5066 1.1729 2.9065 9.9340 3.7649 1.4895 8.8319 8.8211 1.4898 0.3942 2.0068 0.0148 11.1009 13.4967 0.8777 4.2878 4.1760 1.6107 1.1226 1.2358 2.8357 42.2470 0.9296 0.7701 12.5214 31.9890 12.3174 18.1594 32.0611 132.3724 7.2217 3.1954 1.8580 12.6904 13.1655 20.9077 32.7956 43.7875 47.0127 3.7901 34.7335 36.5274 3.6879 31.9761 22.7073 182.5032 20.9771 15.4938 128.8049 43.5379 7.0938 12.1392 16.4257 2.2800 17.2201 58.1373 46.7277 270.7542 4.2537 105.2362 28.7696 39.1014 37.8729 6.7451 59.7970 22.2358 24.6273 9.0253 3.2169 1.8621 2.1458 5.1863 12.5481 470.8321 254.3892 37.4703 43.7219 21.6153 32.4205 28.3011 3.5207 15.6708 23.2210 3.6850 4.0244 1.9391 22.1290 0.9955 18.6872 4.4933 40.8679 14.6092 6.9534 37.4882 5.5021 0.4055 3.2516 83.7788 1.8820 0.8326 0.4181 4.2890 3.0646 5.3055 5.3455 7.9516 2.8079 1.0652 0.2531 1.0790 0.2581 2.4552 2.6836 1.4120 0.4513 4.1616 0.8572 0.9677 2.3371 2.1551 0.4466 2.5703 1.2073 0.4057 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25592.9591 1.00000 -0.00232 -0.00121 0.00231 0.99997 -0.00803 0.00123 0.00803 0.99997 1 0.00902 0.00438 0.00338 0.18791 0.09135 0.07052 21.82 27.82 41.93 51.45 55.97 61.23 72.23 82.44 98.84 114.82 158.17 182.97 207.19 218.17 276.71 307.21 332.14 343.00 365.35 396.29 423.75 438.05 492.01 497.80 538.15 564.81 569.32 591.45 661.80 665.36 694.28 714.39 723.29 769.73 785.21 837.50 874.68 911.81 919.48 944.08 949.78 965.59 992.43 1002.96 1025.31 1051.51 1079.75 1127.92 1135.77 1189.39 1198.68 1206.27 1210.33 1217.46 1227.16 1239.20 1250.73 1322.99 1347.74 1364.58 1374.12 1383.34 1385.44 1397.21 1402.45 1440.00 1453.97 1467.49 1521.16 1524.75 1566.66 1572.19 1584.32 1589.17 1591.17 1605.68 1608.09 1610.56 1612.28 1640.12 1653.09 1689.53 1719.81 1725.35 1745.74 1768.27 1775.35 1807.38 1840.37 1848.94 1871.43 1880.83 1893.86 1902.17 1912.71 1919.96 1928.72 1943.23 1948.86 1998.38 2004.06 2004.63 2019.02 2037.29 2060.16 2084.91 2122.52 2139.66 2158.50 2174.07 2196.44 2205.41 2209.23 2250.38 2254.82 2273.53 2321.93 2326.55 2338.51 2347.56 2351.37 2356.30 2359.22 2361.46 2395.10 2416.61 2434.74 2451.21 2537.27 2548.40 2589.10 2613.98 2623.80 2632.82 2756.07 2769.12 4588.54 4609.63 4633.26 4671.66 4684.77 4693.28 4715.25 4722.02 4742.66 4751.61 4821.53 4822.43 4824.13 4829.54 4835.68 4852.78 4863.03 4870.48 4870.87 4947.70 4968.35 5009.96 5627.99 0.478070 0.502937 0.503881 0.418563 -1385.453115 -1385.428249 -1385.427305 -1385.512623 2.861580D-04 MUNgauss RevisionA2.0 retrievium 12-Jan-2021 DUDE Cc1ccc(cc1)[C@@H]2c3c(c4ccccc4[nH]3)C[C@@H]5N2C(=O)CN(C5=O)Cc6ccco6 C02105267 RHF 6-31G(d) (6D,10F) C1 425.173942 |X|Y|Z| 66.442596 98.245462 34.474980 60.825782 29 6 7 8 25 3 1 |36.858105| |12.609570|36.858105| |7.551039|13.665795|36.858105| |5.015251|7.884746|13.805313|36.858105| |4.404928|6.769761|7.898737|13.660357|36.858105| |5.001437|7.884102|6.910441|7.982420|13.748775|36.858105| |7.536433|13.756166|8.000618|6.910260|7.897457|13.711343|36.858105| 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|2.091555|2.307031|2.399715|2.556815|2.620952|2.504617|2.355752|2.674465|0.068801|2.407948|2.490404|2.121849|1.975983|1.731630|1.625977|1.698662|1.932732|2.798851|0.053948|2.993906|3.643023|0.099641|4.469877|3.431171|5.265066|4.275926|7.425623|4.899779|9.228293|7.333734|14.215466|36.858105| |2.102772|2.273559|2.379331|2.475427|2.454953|2.341625|2.259680|2.440907|0.063807|2.171770|2.193636|1.893861|1.759594|1.564740|1.488598|1.562387|1.760414|2.567883|0.050221|2.539330|3.061193|0.084976|3.946433|3.081315|4.922666|3.690190|5.754169|3.790493|6.829175|5.140071|8.571042|13.224967|36.858105| |2.119335|2.309734|2.485817|2.617066|2.539116|2.355100|2.258066|2.546746|0.067783|2.219964|2.208505|1.895985|1.745351|1.553863|1.488018|1.573067|1.776918|2.620473|0.051514|2.532284|3.077651|0.083491|4.146107|3.389787|5.518271|4.164081|6.057339|3.744974|6.364294|5.334055|8.765025|8.599115|14.236841|36.858105| |2.117417|2.363430|2.579461|2.812547|2.770639|2.511736|2.341121|2.879667|0.076800|2.486855|2.489649|2.100458|1.920311|1.690214|1.609758|1.705571|1.948248|2.883204|0.056157|2.920056|3.610832|0.094216|4.894351|4.171054|6.594186|5.664643|8.270467|4.599509|7.456920|7.846574|14.095215|8.631478|8.628165|14.155277|73.516695| |17.543438|8.840330|6.714662|4.596897|3.951815|4.290651|5.873011|3.014558|0.080541|2.675721|2.330013|2.144515|1.883777|1.779242|1.866303|2.111918|2.297277|3.608717|0.079651|2.189094|2.464178|0.075273|3.630597|2.491056|4.505658|2.176188|2.853239|2.201242|3.678470|1.870864|1.923057|1.900497|1.917472|1.950260|3.472423|0.500000| |17.580392|8.835893|5.566250|4.167475|3.943191|4.736149|7.228920|3.004592|0.077136|2.740669|2.444579|2.252474|1.992766|1.872293|1.941306|2.171614|2.370762|3.649223|0.078475|2.319713|2.612161|0.082445|3.685937|2.458142|4.292193|2.180052|2.949482|2.336027|3.985593|1.938169|1.998681|2.011757|2.008472|1.994304|3.532518|0.301742|0.500000| |17.544686|8.843612|6.712361|4.595784|3.952264|4.290477|5.874046|3.017962|0.078860|2.626017|2.336586|2.104797|1.858609|1.728783|1.774684|1.978466|2.184456|3.398945|0.072650|2.273300|2.639621|0.081950|3.816330|2.634828|4.664318|2.352646|3.133872|2.417370|4.067514|2.070576|2.182876|2.192283|2.244208|2.262283|3.951177|0.302303|0.301780|0.500000| |7.011906|8.898779|17.693246|8.962661|5.634163|4.969592|5.669570|4.103002|0.113699|3.248285|2.725930|2.383950|2.039281|1.876107|1.943277|2.225172|2.519557|4.143275|0.090870|2.602744|3.092916|0.091833|4.950052|3.547802|6.720951|2.954323|3.671938|2.738972|4.366799|2.337890|2.402763|2.291018|2.320301|2.455243|4.468612|0.190864|0.140481|0.190630|0.500000| |4.094702|5.625566|8.943160|17.719030|8.909269|5.666699|4.971483|7.078037|0.219135|4.647856|3.643519|3.005288|2.468639|2.209011|2.271734|2.654333|3.158101|5.522406|0.119262|3.440901|4.242540|0.118156|8.000351|5.956820|12.485978|4.243749|4.848064|3.539591|5.290422|2.889894|2.821857|2.551918|2.487634|2.695779|5.224864|0.108353|0.095944|0.108371|0.216675|0.500000| |4.090529|5.636914|4.971814|5.655569|8.907670|17.719206|8.943058|6.864945|0.143002|7.229288|5.971625|4.973179|3.850687|3.316653|3.366410|4.006613|5.123091|8.581441|0.163750|4.982860|5.483858|0.193346|7.301236|3.979680|6.359905|3.245489|4.505164|3.975170|6.514153|2.697081|2.553646|2.454911|2.254921|2.238188|4.263164|0.099569|0.113109|0.099506|0.107812|0.124200|0.500000| |6.972790|8.926655|5.665943|4.970394|5.639244|8.937866|17.704009|4.064369|0.097446|3.847798|3.387762|3.077275|2.637785|2.424557|2.504376|2.857022|3.237061|5.058775|0.106430|3.114156|3.494731|0.116801|4.778476|2.961032|4.978005|2.552615|3.522876|2.932904|4.993911|2.236326|2.234966|2.224575|2.132159|2.098474|3.828509|0.151789|0.221517|0.151790|0.124276|0.107822|0.217302|0.500000| |1.889666|2.179105|2.156216|2.436193|2.944063|3.011095|2.521025|3.466805|0.086723|4.559159|6.447002|8.845664|17.706918|8.930881|5.614924|4.886158|5.610210|5.899121|0.098926|5.872420|4.021798|0.106252|4.707305|2.911115|4.606935|2.716958|3.967281|3.434271|6.095472|2.529095|2.190412|2.068670|1.819510|1.791693|3.516341|0.049436|0.052598|0.049535|0.053742|0.064670|0.097497|0.068669|0.500000| |1.699210|1.911697|1.872326|2.059454|2.407672|2.497959|2.180807|2.694158|0.070201|3.410413|4.034959|5.656132|8.956380|17.718082|8.884183|5.627876|4.981170|5.008091|0.089496|3.468120|2.753211|0.075108|3.472111|2.232025|3.697434|2.067678|2.917199|2.408822|4.256711|1.914054|1.715015|1.640103|1.483220|1.466754|2.823819|0.045257|0.047727|0.044190|0.047278|0.054742|0.079169|0.060497|0.215449|0.500000| |1.795321|2.014734|1.969118|2.149661|2.487934|2.587438|2.286203|2.713916|0.072501|3.422352|3.622281|4.951089|5.634933|8.883746|17.714249|8.975945|5.690327|5.627633|0.106392|2.932458|2.477418|0.068532|3.301333|2.135911|3.648554|1.919960|2.623547|2.124770|3.663948|1.709925|1.560565|1.490542|1.374143|1.373059|2.623605|0.048625|0.050391|0.045964|0.049776|0.056943|0.080713|0.063369|0.123974|0.215579|0.500000| |2.196964|2.535370|2.501058|2.779779|3.272759|3.362792|2.896417|3.551083|0.096468|4.610691|4.296185|5.569026|4.886290|5.599768|8.897899|17.709231|8.832076|9.128432|0.187688|3.222130|2.830435|0.078795|3.982569|2.535447|4.421569|2.175288|2.887909|2.327639|3.889927|1.836685|1.686164|1.595868|1.483612|1.499669|2.872482|0.060063|0.060830|0.055100|0.062283|0.072924|0.103574|0.078242|0.106376|0.123736|0.215054|0.500000| |2.283386|2.722109|2.720060|3.162761|3.983384|4.006232|3.197419|4.834222|0.110438|5.785517|8.859897|6.464902|5.756741|4.086974|3.451709|3.562424|4.557534|5.999442|0.100991|17.588353|8.889465|0.221751|7.679253|4.311268|6.177860|4.097624|6.642892|6.964472|12.448854|3.877595|3.222021|2.995301|2.511948|2.445628|4.926738|0.058016|0.062751|0.060730|0.066435|0.082884|0.129960|0.084588|0.181756|0.100554|0.080712|0.084174|0.500000| |2.138976|2.555620|2.670603|3.210213|3.924187|3.598300|2.877857|5.302457|0.128543|6.111062|8.874366|6.100957|5.206721|3.812669|3.308368|3.481479|4.489317|6.139011|0.103329|17.499968|8.796229|0.174382|9.138283|5.421647|7.574261|5.156038|7.795900|7.098952|10.565948|4.305073|3.355742|2.948718|2.490974|2.512927|5.242061|0.055247|0.057597|0.057184|0.066233|0.088141|0.109256|0.074019|0.157152|0.093559|0.077741|0.083204|0.302715|0.500000| |2.098969|2.468395|2.780449|3.365796|3.528597|2.956179|2.534134|4.378044|0.123042|3.731419|3.755835|2.995960|2.635829|2.244840|2.124337|2.289227|2.720304|4.099306|0.077394|4.513194|5.362615|0.117661|8.379476|9.083280|12.868387|17.538591|12.408491|6.058547|8.089229|6.758905|4.951681|3.717717|3.244471|3.654404|8.662245|0.054804|0.054503|0.058213|0.072654|0.102548|0.079911|0.063215|0.074774|0.057267|0.052891|0.059186|0.105709|0.141738|0.500000| |2.370553|2.792432|3.217582|3.849304|3.810661|3.163390|2.782679|4.312848|0.118699|3.444982|3.325870|2.668429|2.338367|2.021165|1.940290|2.107486|2.484345|3.819196|0.073856|3.889647|5.116289|0.121506|8.165596|9.127994|13.390780|17.618211|12.477345|5.948088|8.038386|7.128457|6.361113|4.546805|4.128109|4.987867|12.682022|0.061208|0.060638|0.067137|0.085165|0.118699|0.082508|0.068505|0.065695|0.051645|0.048667|0.055241|0.094437|0.111144|0.303463|0.500000| |1.923703|2.182916|2.289252|2.563094|2.762739|2.585915|2.303950|3.074353|0.078801|2.874987|3.148769|2.623422|2.463731|2.092457|1.911605|1.975860|2.287457|3.249878|0.060828|4.136214|4.771710|0.116660|5.455619|4.169368|6.033394|5.730002|12.556038|7.601663|14.373475|17.686459|9.037555|6.859393|4.639263|4.462058|10.277508|0.049167|0.051570|0.054172|0.059482|0.071851|0.072782|0.060116|0.073759|0.054969|0.048021|0.050499|0.114387|0.122143|0.148091|0.143264|0.500000| 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|2.054380|2.177898|2.246200|2.289411|2.261126|2.193137|2.155166|2.213351|0.057910|1.990359|2.006408|1.756184|1.642216|1.472905|1.405561|1.470765|1.642743|2.384772|0.046878|2.285899|2.703604|0.076368|3.485601|2.673333|4.336589|3.080976|4.715529|3.232412|5.928777|4.033132|5.841856|8.435376|17.801430|8.835542|10.450875|0.052041|0.054897|0.061394|0.061228|0.063341|0.058731|0.057142|0.047083|0.038936|0.036220|0.038943|0.063431|0.061882|0.076401|0.094083|0.105357|0.099792|0.192494|0.500000| |2.085671|2.246063|2.441326|2.539152|2.408904|2.223136|2.156831|2.393066|0.064671|2.078084|2.041111|1.768568|1.626989|1.461172|1.410367|1.495073|1.677789|2.483276|0.049271|2.290432|2.745619|0.074659|3.802513|3.140850|5.295282|3.725653|5.114246|3.202035|5.383471|4.272341|6.028993|5.814567|8.617615|17.835955|16.489969|0.053791|0.054144|0.062302|0.068271|0.073491|0.058180|0.055576|0.046076|0.038330|0.036307|0.039865|0.061078|0.063213|0.092710|0.125761|0.100974|0.114782|0.123038|0.195264|0.500000| 1384.344320 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