Version2.1 2021-01-12T21:18:29Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 31-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOCCCN1[C@H](C2=C(N=N[C@H]2C1=O)c3ccccc3O)c4ccc(c(c4)OC)OC C08845451 RHF 6-31G(d) (6D,7F) CCOCCCN1[C@H](C2=C(N=N[C@H]2C1=O)c3ccccc3O)c4ccc(c(c4)OC)OC C01[X(C24H27N3O5)] 171 C1 534 CCOCCCN1C(=O)[C@H]2C(=C(N=N2)c2ccccc2O)[C@@H]1c1ccc(c(c1)OC)OC CCOCCCN1C(=O)[C@H]2C(=C(N=N2)c2ccccc2O)[C@@H]1c1ccc(c(c1)OC)OC CCOCCCN1[C@@H](c2ccc(OC)c(OC)c2)C3=C(N=N[C@H]3C1=O)c4ccccc4O InChIKey=BHCBTQQLGFNBHC-PKTZIBPZSA-N InChI=1S/C24H27N3O5/c1-4-32-13-7-12-27-23(15-10-11-18(30-2)19(14-15)31-3)20-21(25-26-22(20)24(27)29)16-8-5-6-9-17(16)28/h5-6,8-11,14,22-23,28H,4,7,12-13H2,1-3H3/t22-,23+/m1/s1 InChI=1/C24H27N3O5/c1-4-32-13-7-12-27-23(15-10-11-18(30-2)19(14-15)31-3)20-21(25-26-22(20)24(27)29)16-8-5-6-9-17(16)28/h5-6,8-11,14,22-23,28H,4,7,12-13H2,1-3H3/t22-,23+/m1/s1 CCOCCCN1[C@H](C2=C(N=N[C@H]2C1=O)c3ccccc3O)c4ccc(c(c4)OC)OC C01[X(C24H27N3O5)] 171 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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 8 6 6 6 7 6 1 6 6 7 7 6 1 6 8 6 6 6 6 6 6 8 6 6 6 6 6 6 8 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 1 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 14.00307 12.00000 1.00783 12.00000 12.00000 14.00307 14.00307 12.00000 1.00783 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 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 1.00783 10867.7426 19597.7288 25651.5329 0.99997 0.00199 0.00803 -0.00197 0.99999 -0.00325 -0.00804 0.00324 0.99996 1 0.00797 0.00442 0.00338 0.16606 0.09209 0.07036 12.89 25.57 30.44 41.63 59.54 66.96 84.10 88.31 97.67 110.14 118.41 135.48 154.97 169.31 207.90 223.94 226.15 229.76 263.94 286.34 318.97 337.43 350.31 388.70 397.19 411.30 428.83 450.90 469.41 481.47 500.69 542.31 574.81 585.10 603.00 613.62 636.10 718.50 734.32 750.13 755.73 775.00 782.92 851.04 866.52 901.75 913.63 942.87 953.54 977.16 988.07 1054.38 1123.42 1134.89 1156.80 1181.97 1190.35 1205.62 1226.47 1233.03 1253.10 1278.89 1298.47 1342.22 1365.69 1385.23 1404.52 1409.74 1413.16 1447.27 1482.53 1526.62 1534.47 1557.77 1591.64 1602.99 1605.27 1636.60 1644.62 1654.40 1668.29 1673.38 1684.77 1719.27 1725.46 1758.34 1776.56 1791.70 1795.45 1826.59 1838.38 1862.02 1863.38 1865.73 1870.37 1874.48 1888.71 1909.83 1922.13 1932.57 1938.66 1968.42 1983.75 2005.46 2013.95 2017.77 2029.28 2050.97 2054.35 2073.46 2080.46 2095.48 2111.76 2119.47 2130.00 2160.33 2209.77 2237.06 2254.86 2265.84 2299.20 2325.26 2339.66 2344.10 2348.38 2360.57 2360.86 2367.17 2371.69 2376.47 2376.86 2388.55 2391.44 2394.86 2406.80 2434.49 2462.89 2561.17 2579.20 2587.73 2606.25 2622.64 2721.68 2863.91 4538.65 4563.44 4583.16 4597.27 4599.35 4610.52 4610.58 4612.84 4622.83 4631.79 4684.71 4697.81 4701.07 4701.54 4715.98 4732.63 4772.43 4789.98 4791.33 4843.04 4859.01 4864.74 4884.01 4891.71 4895.88 4905.50 5889.95 0.519530 0.548327 0.549271 0.455078 -1461.593468 -1461.564672 -1461.563727 -1461.657920 3.159249D-04 MUNgauss RevisionA2.0 retrievium 12-Jan-2021 DUDE CCOCCCN1[C@H](C2=C(N=N[C@H]2C1=O)c3ccccc3O)c4ccc(c(c4)OC)OC C08845451 RHF 6-31G(d) (6D,10F) C1 437.195071 |X|Y|Z| 68.135166 98.380230 38.965165 63.922226 20 6 7 17 3 |36.858105| |12.566371|36.858105| |8.048889|13.627007|73.516695| |5.208657|8.103452|24.293159|36.858105| |4.041317|5.205157|14.325986|12.533631|36.858105| |3.125438|3.908267|9.076832|7.536199|12.458720|36.858105| |2.647509|3.115633|6.985245|4.978578|7.667025|13.109618|53.358707| |2.441986|2.784727|6.115576|4.076174|5.775626|7.419162|17.577219|36.858105| |2.629368|2.953552|6.624126|4.240574|6.143637|6.571830|12.324875|17.524708|0.500000| 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|4.753379|7.246047|16.561259|17.467206|8.826313|6.900780|6.287614|3.968721|0.113170|3.081232|2.577391|3.173027|3.384194|3.008647|0.080891|3.702685|6.350976|2.319834|2.086692|1.893339|1.872196|2.026289|2.270632|4.298007|3.896181|3.589172|3.217738|3.097543|3.291962|3.701470|5.222049|2.830310|4.791285|2.441178|0.112400|0.126474|0.116537|0.218390|0.176527|0.500000| |4.762235|7.285689|16.552279|17.478883|8.837372|6.844625|6.284362|3.650169|0.101701|2.999850|2.510220|3.209504|3.532442|3.129977|0.085259|4.029134|7.461440|2.204023|2.000643|1.795640|1.747177|1.870383|2.107490|3.946773|3.352527|3.169689|2.781391|2.591120|2.688938|3.039399|4.262551|2.323398|4.043445|2.117380|0.112713|0.116678|0.126454|0.177982|0.219844|0.301411|0.500000| |3.980319|4.859947|12.999160|8.927436|17.557969|8.848688|9.516453|5.207496|0.154983|4.181514|3.246381|4.104572|4.678712|4.565126|0.131772|6.031786|10.266448|2.699502|2.346110|2.050733|1.999237|2.195534|2.573107|4.985687|4.076014|3.526726|2.905416|2.703734|2.932821|3.576028|4.572877|2.569076|4.092515|2.093519|0.091493|0.106442|0.114295|0.117148|0.127816|0.173829|0.213774|0.500000| |4.011737|4.885215|13.195346|8.955243|17.541105|8.806218|9.406540|6.222777|0.207362|4.384733|3.378413|4.012142|4.332547|4.192938|0.117009|5.039271|7.784515|2.907157|2.476250|2.190394|2.184697|2.451995|2.877477|5.742822|5.134297|4.090042|3.383312|3.270230|3.747374|4.787541|5.799971|3.305379|4.842854|2.390016|0.091945|0.114937|0.107881|0.127342|0.117921|0.212068|0.174226|0.302521|0.500000| |3.005995|3.776103|8.380907|6.857709|8.812740|17.598713|12.542394|6.967634|0.169332|4.729929|3.742702|4.405768|4.683368|4.372612|0.108020|5.860282|9.081713|3.246310|2.860383|2.497489|2.412691|2.616827|3.047107|5.619873|7.078937|6.601035|5.052796|4.356419|4.487201|5.489758|6.340527|3.245671|6.131003|3.084470|0.073873|0.082514|0.079497|0.106157|0.099936|0.206148|0.168673|0.173353|0.210709|0.500000| |3.000161|3.775641|8.357066|6.871411|8.827974|17.630885|12.676830|5.597344|0.136737|4.459727|3.553328|4.513450|5.109989|4.778039|0.118938|7.552182|13.861477|2.956403|2.657709|2.291082|2.165566|2.307590|2.686811|4.896611|4.850443|4.769888|3.761576|3.222145|3.245074|3.835464|4.820830|2.539838|4.779094|2.510607|0.073808|0.079378|0.082157|0.100311|0.106065|0.171050|0.204570|0.211766|0.173102|0.302865|0.500000| |1.510368|1.652083|3.293483|2.065847|2.399201|2.830621|4.718715|3.892698|0.092241|4.947488|7.149512|9.673864|6.914318|4.257139|0.099001|3.600281|5.609072|8.939106|17.733344|8.944255|5.660718|4.963307|5.656591|7.470916|3.968284|4.336914|3.846672|3.291639|3.119003|3.361947|4.716534|2.441956|5.071669|2.775921|0.038967|0.042242|0.041744|0.045544|0.044918|0.057208|0.055863|0.064956|0.066760|0.078735|0.075595|0.500000| |1.331777|1.439553|2.815928|1.734637|1.949535|2.217795|3.472355|2.888239|0.072363|3.288415|4.129503|5.219232|4.233663|2.835027|0.070276|2.530110|4.049686|5.620290|8.937245|17.731824|8.878953|5.638496|4.943532|6.508749|3.137258|3.397643|3.402303|3.147742|2.935466|2.931258|4.671909|2.403941|5.193852|2.907422|0.034702|0.037524|0.036539|0.040156|0.038955|0.048840|0.046646|0.052232|0.055132|0.063352|0.058933|0.215328|0.500000| |1.336709|1.429162|2.790769|1.691638|1.891734|2.086459|3.210099|2.774019|0.072623|3.011808|3.574856|4.220472|3.545461|2.519320|0.064509|2.256868|3.576391|4.939638|5.663077|8.897231|17.716253|8.967891|5.657218|7.598494|3.084596|3.131227|3.239275|3.306114|3.255211|3.141907|5.474890|2.881273|5.614265|2.980623|0.034827|0.038156|0.036485|0.040104|0.038177|0.048001|0.044720|0.050289|0.054905|0.060222|0.054193|0.124292|0.213914|0.500000| |1.521884|1.617900|3.207847|1.925506|2.196326|2.367754|3.691080|3.394439|0.092918|3.611576|4.120751|4.499371|3.827683|2.869546|0.075036|2.519536|3.886768|5.643136|4.964089|5.625766|8.881125|17.740589|8.975290|13.415120|3.742213|3.435360|3.400403|3.656078|4.051934|4.098245|6.965586|3.940750|5.901873|2.888242|0.039248|0.044017|0.041516|0.045285|0.042575|0.054479|0.049834|0.058157|0.065764|0.068087|0.059664|0.107739|0.123689|0.214423|0.500000| |1.917437|2.055752|4.273799|2.586018|3.199862|3.430140|5.944714|6.305283|0.184105|7.645702|7.782141|7.156539|6.181705|5.182171|0.138917|4.032974|5.750428|7.724336|4.965379|4.167071|4.449567|6.093561|10.020874|35.723091|5.495227|4.277518|3.580168|3.536082|4.158058|5.353266|6.435979|3.777980|5.198680|2.532811|0.048202|0.055415|0.053120|0.056088|0.053709|0.070523|0.065745|0.086620|0.098329|0.093157|0.082874|0.116329|0.093965|0.101498|0.153925|0.500000| |2.055512|2.380383|4.880565|3.342119|3.997725|5.699855|9.302302|6.947265|0.140540|6.088670|5.563678|6.203634|5.995107|4.987313|0.109894|5.634997|8.302773|4.995888|4.613017|3.776815|3.394228|3.516320|4.166128|6.772662|8.935725|17.726492|8.929453|5.646668|4.944879|5.652840|6.519401|3.141393|7.456600|3.923683|0.052287|0.056991|0.055582|0.066739|0.064501|0.096042|0.089512|0.099198|0.107178|0.178581|0.146664|0.130416|0.094460|0.081483|0.085550|0.108830|0.500000| |1.824769|2.085086|4.090385|2.700366|2.952913|3.687592|5.196435|4.092192|0.096779|3.657989|3.636923|4.208145|3.944043|3.090808|0.074190|3.292370|5.252743|3.828457|3.862951|3.632412|3.406254|3.364069|3.546204|5.669503|5.665173|8.948876|17.765491|8.937763|5.634477|4.976703|7.590387|3.331308|12.564555|7.512316|0.047355|0.051024|0.048531|0.060259|0.056266|0.081279|0.072135|0.072962|0.081777|0.121192|0.096667|0.104623|0.094734|0.085956|0.084362|0.085345|0.217407|0.500000| |2.401342|2.656228|5.606541|3.474876|4.231549|4.439596|6.630098|7.081137|0.231126|5.100823|4.322245|4.478402|4.283620|3.825995|0.100079|3.760831|5.499858|4.279573|3.410991|3.106012|3.334874|4.103415|4.896456|10.677348|8.924194|5.677762|4.976376|5.639132|8.970220|17.763060|12.640215|7.561170|7.604672|3.333135|0.059735|0.070949|0.063920|0.075254|0.067016|0.101281|0.083210|0.102246|0.142619|0.135256|0.099327|0.084650|0.074468|0.081994|0.113186|0.162362|0.124432|0.107988|0.500000| |1.987825|2.119779|4.238547|2.510942|2.819873|2.884438|4.173540|3.893685|0.117600|3.394904|3.233963|3.537009|3.299090|2.725835|0.072849|2.609119|4.016676|3.534611|3.000125|2.968733|3.445323|4.317171|4.407515|9.311143|4.624890|3.793832|3.844425|4.812248|7.127879|6.789835|16.447310|17.559304|7.593854|3.271585|0.050711|0.059254|0.052812|0.060764|0.053876|0.073562|0.062073|0.071147|0.090060|0.086611|0.069372|0.072974|0.071967|0.089177|0.134516|0.125784|0.087710|0.089150|0.225732|0.500000| |2.338737|2.512560|5.023263|2.950989|3.221900|3.175408|4.324479|3.851252|0.119262|3.149270|2.863788|3.214994|3.098839|2.619761|0.070495|2.628874|4.096144|2.948493|2.548345|2.466013|2.715242|3.201256|3.385649|6.952731|4.548511|3.719521|3.761767|4.700679|6.976553|6.708237|16.431861|17.549078|7.445720|3.209165|0.059316|0.070895|0.060856|0.073505|0.062490|0.088967|0.071057|0.078866|0.105834|0.097607|0.075277|0.064162|0.061217|0.070624|0.094204|0.101923|0.086184|0.087388|0.228529|0.298788|0.500000| |1.941485|2.059335|3.999306|2.343106|2.509194|2.535163|3.501964|3.054597|0.090234|2.664748|2.545259|2.902068|2.748999|2.240535|0.060021|2.211521|3.498858|2.739088|2.448349|2.468977|2.804074|3.256892|3.206299|6.292847|3.619071|3.192704|3.418496|4.413936|5.895751|4.916984|17.021880|17.647083|7.774309|3.345292|0.050233|0.058145|0.050853|0.060232|0.052238|0.070133|0.058228|0.062961|0.078766|0.077271|0.062177|0.061109|0.061883|0.075351|0.099736|0.088830|0.075212|0.082102|0.147264|0.299601|0.300234|0.500000| |1.713104|1.935709|3.668760|2.350924|2.430210|2.814563|3.748348|2.910210|0.073957|2.600212|2.568863|3.070722|2.921003|2.278496|0.057098|2.414756|3.976107|2.727936|2.753895|2.758781|2.733607|2.697196|2.692763|4.473712|3.735275|4.576932|6.737310|7.036848|4.741287|3.792120|7.493667|3.222068|16.438133|17.553905|0.045200|0.048160|0.044960|0.057227|0.052066|0.072438|0.062733|0.060189|0.068144|0.091616|0.074463|0.073798|0.074080|0.072992|0.071321|0.066521|0.113375|0.226298|0.088088|0.082129|0.083730|0.083847|0.500000| |1.564753|1.740893|3.333505|2.108316|2.242547|2.592862|3.630944|2.921646|0.073720|2.724812|2.810927|3.326774|3.070432|2.339298|0.058289|2.386521|3.878973|3.150675|3.304410|3.469588|3.453675|3.267412|3.127378|4.973165|3.749555|4.590918|6.747832|7.068952|4.767282|3.807339|7.533929|3.257852|16.442897|17.556607|0.041145|0.044171|0.041537|0.050636|0.046775|0.063283|0.056157|0.056556|0.063467|0.081723|0.068226|0.086677|0.093997|0.093330|0.085101|0.072288|0.113592|0.225242|0.088448|0.086397|0.081486|0.084856|0.298878|0.500000| |1.560367|1.725881|3.252378|2.027089|2.100322|2.349008|3.188121|2.540918|0.066258|2.321402|2.336414|2.792095|2.623340|2.024796|0.051516|2.083404|3.421105|2.559257|2.598603|2.719077|2.805188|2.747193|2.622167|4.357331|3.182816|3.619751|4.913261|5.896266|4.411597|3.416342|7.766596|3.344058|17.024700|17.648444|0.041344|0.044298|0.041037|0.050886|0.046110|0.061699|0.053684|0.052745|0.059963|0.074275|0.061643|0.068137|0.073440|0.077527|0.074602|0.063484|0.089219|0.146601|0.082152|0.085034|0.083625|0.090808|0.300013|0.299898|0.500000| 1460.364479 -9983.288217 3975.335131 -195.637665 -4743.226272 3281.113230 -1462.113042 2.001197 4092000000000000 44AA003F27D81786 442CB0D2EE2C3D44 4193B163FFFFFFFB 3994000000000000 43258C11CBC7392F