Version2.1 2020-12-14T02:13:50Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 23-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@]1(C(=O)N(C(=O)N1)CC(=O)c2ccc3c(c2)-c4ccccc4C3)c5ccc6c(c5)OCO6 C09092679 RHF 6-31G(d) (6D,7F) C[C@]1(C(=O)N(C(=O)N1)CC(=O)c2ccc3c(c2)-c4ccccc4C3)c5ccc6c(c5)OCO6 C01[X(C26H20N2O5)] 153 C1 535 O=C(c1ccc2c(-c3ccccc3C2)c1)CN1C(=O)N[C@](C1=O)(C)c1ccc2c(c1)OCO2 O=C(c1ccc2c(-c3ccccc3C2)c1)CN1C(=O)N[C@](C1=O)(C)c1ccc2c(c1)OCO2 C[C@@]1(NC(=O)N(CC(=O)c2ccc3Cc4ccccc4c3c2)C1=O)c5ccc6OCOc6c5 InChIKey=FWTOKFZHEUHYQV-AREMUKBSSA-N InChI=1S/C26H20N2O5/c1-26(18-8-9-22-23(12-18)33-14-32-22)24(30)28(25(31)27-26)13-21(29)17-7-6-16-10-15-4-2-3-5-19(15)20(16)11-17/h2-9,11-12H,10,13-14H2,1H3,(H,27,31)/t26-/m1/s1 InChI=1/C26H20N2O5/c1-26(18-8-9-22-23(12-18)33-14-32-22)24(30)28(25(31)27-26)13-21(29)17-7-6-16-10-15-4-2-3-5-19(15)20(16)11-17/h2-9,11-12H,10,13-14H2,1H3,(H,27,31)/t26-/m1/s1/f/h27H C[C@]1(C(=O)N(C(=O)N1)CC(=O)c2ccc3c(c2)-c4ccccc4C3)c5ccc6c(c5)OCO6 C01[X(C26H20N2O5)] 153 C01 535 O=C(c1ccc2c(-c3ccccc3C2)c1)CN1C(=O)N[C@](C1=O)(C)c1ccc2c(c1)OCO2 O=C1N[C@](C(=O)N1CC(=O)[C]1[CH][CH][C]2[C]([CH]1)[C]1[CH][CH][CH][CH][C]1C2)(C)[C]1[CH][CH][C]2[C]([CH]1)OCO2 C[C@@]1(NC(=O)N(CC(=O)[C]2[CH][CH][C]3C[C]4[CH][CH][CH][CH][C]4[C]3[CH]2)C1=O)[C]5[CH][CH][C]6OCO[C]6[CH]5 InChIKey=FWTOKFZHEUHYQV-AREMUKBSSA-N InChI=1S/C26H20N2O5/c1-26(18-8-9-22-23(12-18)33-14-32-22)24(30)28(25(31)27-26)13-21(29)17-7-6-16-10-15-4-2-3-5-19(15)20(16)11-17/h2-9,11-12H,10,13-14H2,1H3,(H,27,31)/t26-/m1/s1 InChI=1/C26H20N2O5/c1-26(18-8-9-22-23(12-18)33-14-32-22)24(30)28(25(31)27-26)13-21(29)17-7-6-16-10-15-4-2-3-5-19(15)20(16)11-17/h2-9,11-12H,10,13-14H2,1H3,(H,27,31)/t26-/m1/s1/f/h27H 3045.9495216141 -1479.5060285 1-A 25543.5295 115 420 535 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736.44 750.31 774.02 815.82 849.00 895.26 909.38 959.79 978.54 992.13 993.66 1035.52 1043.57 1092.57 1112.41 1138.22 1147.31 1157.29 1181.95 1189.85 1202.15 1224.93 1240.76 1260.93 1281.86 1294.35 1307.01 1322.22 1349.68 1351.09 1415.24 1429.38 1446.28 1474.45 1503.37 1529.35 1541.45 1547.01 1550.30 1571.94 1575.10 1606.49 1611.68 1626.90 1630.10 1634.04 1675.07 1703.53 1726.72 1747.46 1760.10 1762.94 1776.65 1805.20 1822.32 1833.13 1845.16 1849.99 1860.68 1866.85 1868.58 1891.51 1904.79 1920.92 1931.58 1961.87 1983.51 2019.89 2024.77 2048.92 2063.90 2111.45 2114.85 2167.18 2213.07 2242.85 2253.17 2277.27 2279.46 2299.15 2308.28 2313.08 2324.45 2330.75 2353.16 2362.83 2372.53 2394.25 2418.01 2465.37 2548.29 2563.19 2609.86 2609.91 2615.50 2627.60 2853.44 2863.53 2949.45 4616.04 4633.78 4661.95 4673.46 4710.31 4734.35 4781.87 4790.43 4796.85 4824.16 4837.29 4840.46 4854.55 4873.04 4880.39 4888.96 4904.43 4914.27 4934.14 5578.08 0.444247 0.469005 0.469950 0.385696 -1479.061782 -1479.037023 -1479.036079 -1479.120332 2.825859D-04 MUNgauss RevisionA2.0 retrievium 14-Dec-2020 DUDE C[C@]1(C(=O)N(C(=O)N1)CC(=O)c2ccc3c(c2)-c4ccccc4C3)c5ccc6c(c5)OCO6 C09092679 RHF 6-31G(d) (6D,10F) C1 440.137222 |X|Y|Z| 152.267834 36.934578 31.525991 56.178485 29 6 7 8 25 2 2 |36.858105| |12.393961|36.858105| |7.630660|12.412548|36.858105| |6.241213|7.799344|16.021576|73.516695| |5.649423|8.147880|13.929944|14.871603|53.358707| |5.702678|8.115560|8.345975|9.894158|18.679470|36.858105| |4.368220|5.445280|5.573512|7.516976|11.310475|15.995414|73.516695| |7.731692|13.102028|8.297315|9.787946|11.765597|14.012616|14.763463|53.358707| |4.171824|5.123665|7.722127|11.802983|18.062952|7.703044|11.845941|7.256235|36.858105| |4.048438|4.393103|5.966268|9.835776|10.609533|5.925465|9.819008|6.109436|12.455592|36.858105| |4.799424|4.809961|6.115950|9.808761|9.766889|6.025438|9.677777|6.597159|8.064044|15.953818|73.516695| |3.100970|3.276823|4.154538|7.303096|6.777423|4.147598|7.335602|4.543487|7.331307|12.753632|14.401870|36.858105| |2.664224|2.891837|3.630957|6.477206|5.902361|3.637380|6.537530|4.023696|6.404148|7.530881|9.384657|13.679467|36.858105| |2.252662|2.393780|2.884153|5.204624|4.485745|2.889264|5.248310|3.317919|4.367220|5.010859|7.101534|7.876735|13.726381|36.858105| |2.153057|2.222423|2.615353|4.726286|3.967665|2.616428|4.753658|3.067112|3.668035|4.467771|6.803287|6.875697|7.991508|13.813098|36.858105| |2.364129|2.382467|2.790446|5.017379|4.200986|2.786749|5.032803|3.277973|3.816553|5.087966|8.146941|7.960311|6.898482|7.900581|13.629849|36.858105| |2.847224|2.864722|3.437861|6.107298|5.274087|3.427741|6.115075|3.942937|4.935095|7.703391|12.187877|13.664025|7.899663|6.806777|7.900307|13.809140|36.858105| |2.096856|2.071913|2.352438|4.237875|3.451411|2.348675|4.245451|2.840850|2.974557|3.758361|6.421078|4.986128|4.518935|5.228976|8.171797|12.918541|7.333755|36.858105| 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|1.851632|1.892266|2.169995|3.931484|3.221800|2.171061|3.951788|2.605675|2.841863|3.308529|5.290042|4.462588|4.961566|7.290174|12.590596|7.973162|5.150981|7.972339|5.141419|4.468975|4.958377|7.283430|12.579734|36.858105| |7.483358|12.436985|7.517582|10.986202|7.522467|5.442368|7.359831|10.432450|3.971412|3.368785|6.258077|2.687463|2.471891|2.098163|1.942828|2.041392|2.376005|1.801969|1.744633|1.551727|1.442362|1.473963|1.636071|1.685028|36.858105| |6.159747|7.542610|6.132300|10.818114|6.040539|4.084244|5.819218|6.881218|3.475441|3.035915|5.605599|2.496884|2.317526|1.995492|1.857697|1.945416|2.236319|1.731898|1.680849|1.504165|1.402176|1.431134|1.580574|1.625151|13.734486|36.858105| |4.332595|4.976140|4.316550|7.760828|4.693855|3.255802|4.865272|5.272585|2.850297|2.511125|4.566400|2.138275|2.026253|1.778076|1.658201|1.717136|1.934801|1.546057|1.501593|1.359308|1.277398|1.304253|1.428184|1.471194|7.827224|13.633655|36.858105| |3.775806|4.448505|3.770225|6.451915|4.359230|3.156611|4.817608|5.141664|2.653615|2.317954|4.184720|1.989018|1.903028|1.678188|1.561390|1.607065|1.798923|1.450795|1.407540|1.279653|1.207395|1.234226|1.347578|1.391803|6.924761|8.083169|13.942403|36.858105| |4.026964|5.038417|4.034931|6.490208|4.827798|3.669914|5.584871|6.211919|2.854990|2.455256|4.433702|2.080545|1.985143|1.737365|1.610343|1.659191|1.868380|1.490585|1.443673|1.307962|1.232256|1.260895|1.380938|1.428371|8.052779|7.001026|7.958844|13.828274|36.858105| |5.251301|7.479140|5.287334|7.866451|6.238293|4.926563|7.111358|9.233693|3.450735|2.914765|5.317480|2.391735|2.245071|1.930448|1.784014|1.854043|2.123922|1.648448|1.594488|1.430506|1.338937|1.370198|1.512044|1.562717|13.580072|7.890545|6.746980|7.920847|13.940961|36.858105| 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|2.055973|2.203792|2.625229|4.748471|4.047649|2.632349|4.793125|3.056433|3.832512|4.082218|5.928302|5.619008|8.905908|17.710903|8.893283|5.615832|4.917070|4.259990|3.267797|2.808205|2.865383|3.461103|4.468492|6.567604|1.970843|1.883559|1.699570|1.614333|1.667878|1.834057|2.734750|1.442654|2.614493|0.055712|0.051689|0.060675|0.057431|0.111999|0.111606|0.217073|0.500000| |3.074643|2.984552|3.498802|6.161080|5.234031|3.480712|6.144801|4.086577|4.581840|7.224760|13.829714|8.938914|5.641713|4.920497|5.611191|8.866773|17.752646|6.523954|6.067799|4.215860|3.501145|3.576166|4.520790|4.198808|2.437052|2.289786|1.966824|1.821405|1.891937|2.161423|3.015270|1.558705|2.869625|0.082159|0.075226|0.100312|0.077940|0.115030|0.115062|0.123984|0.106966|0.500000| |2.280492|2.164044|2.390782|4.271256|3.426255|2.382113|4.262783|2.950106|2.808259|3.615092|6.803901|4.222265|3.507113|3.581105|4.524795|6.545080|6.094428|8.871878|17.713676|8.902038|5.628506|4.914452|5.611685|4.200072|1.857888|1.784179|1.581412|1.477118|1.517354|1.686404|2.465010|1.293435|2.376800|0.062223|0.058205|0.071938|0.058086|0.073885|0.073896|0.081803|0.084055|0.200819|0.500000| |1.776756|1.694214|1.829847|3.284254|2.588298|1.825219|3.280851|2.308333|2.076131|2.479742|4.552979|2.813410|2.551996|2.719840|3.352609|4.037796|3.538561|5.667308|8.926189|17.716297|8.918194|5.633068|4.963142|3.569466|1.501277|1.458067|1.320750|1.243862|1.269772|1.385629|2.091306|1.109134|2.032015|0.048900|0.046334|0.054472|0.045953|0.055731|0.055731|0.061989|0.067734|0.104419|0.215024|0.500000| |1.520642|1.483585|1.611828|2.906556|2.293850|1.609818|2.909434|2.026938|1.861179|2.148606|3.796334|2.488523|2.400290|2.693138|3.341258|3.602847|2.977543|4.967990|5.636134|8.918013|17.715352|8.916370|5.667712|4.019664|1.337312|1.304010|1.195397|1.132775|1.153937|1.247129|1.915718|1.022536|1.866102|0.041914|0.039734|0.045758|0.040170|0.050814|0.050795|0.058912|0.069589|0.081739|0.124032|0.215717|0.500000| |1.532452|1.529642|1.692589|3.062721|2.443422|1.692213|3.072009|2.097111|2.036153|2.321877|3.944029|2.805863|2.866551|3.462891|4.469756|4.262387|3.272147|5.620654|4.913478|5.625513|8.893923|17.700828|8.890659|6.568736|1.383061|1.346289|1.235360|1.173043|1.196702|1.293058|1.987920|1.061550|1.932389|0.042139|0.039732|0.045786|0.041120|0.056343|0.056296|0.069722|0.091922|0.083978|0.106848|0.123977|0.214850|0.500000| |1.743284|1.793039|2.034316|3.644107|3.046037|2.084073|3.844899|2.497966|2.665299|3.023818|4.838773|3.948080|4.478901|6.408696|8.805376|6.081422|4.357188|6.076944|4.347082|3.947959|4.467866|6.385588|8.777906|17.530617|1.605801|1.540634|1.402348|1.337308|1.378776|1.504900|2.284096|1.209385|2.188017|0.047309|0.044698|0.052097|0.048334|0.076088|0.073661|0.105103|0.175356|0.101192|0.101163|0.089917|0.104545|0.174840|0.500000| |1.768783|1.810738|2.080603|3.820218|3.045204|2.034451|3.661220|2.465827|2.665462|3.023793|4.839065|3.947872|4.478630|6.408457|8.805010|6.080977|4.356940|6.076477|4.346776|3.947757|4.467747|6.385592|8.777638|17.530487|1.630832|1.588602|1.446784|1.365287|1.391425|1.511355|2.291437|1.221937|2.231654|0.048726|0.045022|0.052595|0.047334|0.073797|0.075983|0.105095|0.175348|0.101185|0.101155|0.089912|0.104543|0.174848|0.302459|0.500000| |6.473364|7.035603|6.470145|12.882898|6.063981|3.911658|5.588846|6.289924|3.584579|3.215198|5.996284|2.641906|2.425064|2.085663|1.952062|2.059074|2.379223|1.831499|1.781014|1.587675|1.474032|1.501938|1.662296|1.702486|8.935274|17.764208|8.950642|5.728084|5.022244|5.627947|6.596994|3.453058|7.416173|0.225444|0.152158|0.138404|0.111375|0.085780|0.102696|0.070267|0.054325|0.068023|0.052700|0.042741|0.037991|0.039114|0.044464|0.046356|0.500000| |3.743401|4.065492|3.726878|6.998957|4.114097|2.816504|4.286188|4.409796|2.586929|2.320943|4.210681|2.012554|1.916830|1.700186|1.593235|1.646224|1.838216|1.492300|1.452218|1.321297|1.244818|1.269618|1.384269|1.423597|5.589422|8.817669|17.747754|8.926181|5.648504|4.888576|7.762969|4.648006|12.134188|0.115693|0.100545|0.086757|0.082847|0.065511|0.074726|0.055958|0.045291|0.051853|0.042369|0.035717|0.032445|0.033477|0.037614|0.039114|0.214444|0.500000| |4.882834|6.864019|4.946405|7.113575|6.371614|5.512183|8.163196|10.581714|3.512392|2.956814|5.384640|2.422324|2.274075|1.952425|1.802294|1.872491|2.146949|1.662654|1.606725|1.440351|1.348180|1.380493|1.524699|1.576958|8.782474|5.609116|4.891922|5.648264|8.971346|17.786245|12.260956|4.676247|7.782978|0.116023|0.140305|0.114605|0.208479|0.094244|0.091052|0.067469|0.051512|0.060641|0.047196|0.038730|0.034864|0.036181|0.042426|0.042109|0.123462|0.106527|0.500000| |2.528035|2.936062|2.669134|4.541727|3.381933|2.509934|4.067258|3.818954|2.170075|1.892553|3.336961|1.679252|1.652444|1.484403|1.374274|1.388867|1.522112|1.262431|1.217613|1.118994|1.069234|1.099133|1.191999|1.241812|3.764269|3.776303|4.649809|6.689522|6.686869|4.651783|16.564221|17.587907|16.564793|0.069102|0.071173|0.062218|0.074937|0.058971|0.061015|0.049186|0.040381|0.042219|0.035065|0.030166|0.028027|0.029301|0.033577|0.033932|0.087862|0.115645|0.116331|0.500000| 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