Version2.0 2019-11-11T09:35:21Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 17-Oct-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1cccc(c1)[C@@H]2C3=C(C[C@H](CC3=O)c4cc(c(c(c4)OC)OC)OC)Nc5ccccc5N2 C01437499 RHF 6-31G(d) (6D,7F) COc1cccc(c1)[C@@H]2C3=C(C[C@H](CC3=O)c4cc(c(c(c4)OC)OC)OC)Nc5ccccc5N2 C01[X(C29H30N2O5)] 192 C1 600 COc1cccc(c1)[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](C2)c1cc(OC)c(c(c1)OC)OC COc1cccc(c1)[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](C2)c1cc(OC)c(c(c1)OC)OC COc1cccc(c1)[C@H]2Nc3ccccc3NC4=C2C(=O)C[C@@H](C4)c5cc(OC)c(OC)c(OC)c5 InChIKey=VOAGNIKZDUYOID-KWMCUTETSA-N InChI=1S/C29H30N2O5/c1-33-20-9-7-8-17(12-20)28-27-23(30-21-10-5-6-11-22(21)31-28)13-18(14-24(27)32)19-15-25(34-2)29(36-4)26(16-19)35-3/h5-12,15-16,18,28,30-31H,13-14H2,1-4H3/t18-,28-/m1/s1 InChI=1/C29H30N2O5/c1-33-20-9-7-8-17(12-20)28-27-23(30-21-10-5-6-11-22(21)31-28)13-18(14-24(27)32)19-15-25(34-2)29(36-4)26(16-19)35-3/h5-12,15-16,18,28,30-31H,13-14H2,1-4H3/t18-,28-/m1/s1 COc1cccc(c1)[C@@H]2C3=C(C[C@H](CC3=O)c4cc(c(c(c4)OC)OC)OC)Nc5ccccc5N2 C01[X(C29H30N2O5)] 192 C01 600 COc1cccc(c1)[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](C2)c1cc(OC)c(c(c1)OC)OC COc1cccc(c1)[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](C2)c1cc(OC)c(c(c1)OC)OC COc1cccc(c1)[C@H]2Nc3ccccc3NC4=C2C(=O)C[C@@H](C4)c5cc(OC)c(OC)c(OC)c5 InChIKey=VOAGNIKZDUYOID-KWMCUTETSA-N InChI=1S/C29H30N2O5/c1-33-20-9-7-8-17(12-20)28-27-23(30-21-10-5-6-11-22(21)31-28)13-18(14-24(27)32)19-15-25(34-2)29(36-4)26(16-19)35-3/h5-12,15-16,18,28,30-31H,13-14H2,1-4H3/t18-,28-/m1/s1 InChI=1/C29H30N2O5/c1-33-20-9-7-8-17(12-20)28-27-23(30-21-10-5-6-11-22(21)31-28)13-18(14-24(27)32)19-15-25(34-2)29(36-4)26(16-19)35-3/h5-12,15-16,18,28,30-31H,13-14H2,1-4H3/t18-,28-/m1/s1 3745.2517412571 -1598.7954503 1-A 24728.6323 129 471 600 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4901.18 5470.94 5573.42 0.584174 0.615133 0.616077 0.518523 -1598.211276 -1598.180317 -1598.179373 -1598.276927 3.271977D-04 MUNgauss RevisionA1.9 retrievium 11-Nov-2019 DUDE COc1cccc(c1)[C@@H]2C3=C(C[C@H](CC3=O)c4cc(c(c(c4)OC)OC)OC)Nc5ccccc5N2 C01437499 RHF 6-31G(d) (6D,10F) C1 486.215441 |X|Y|Z| 58.807821 44.424184 138.912725 71.328900 27 6 7 25 2 |36.858105| |13.629628|73.516695| |8.017254|25.079081|36.858105| |6.732789|13.985185|13.752097|36.858105| |4.518892|9.257836|7.976281|13.714953|36.858105| |3.791973|8.212629|6.860557|7.889176|13.809728|36.858105| |3.976938|9.388540|7.878987|6.808417|7.936508|13.664048|36.858105| |5.266480|14.593370|13.692360|7.930335|6.935679|7.970852|13.777125|36.858105| |3.115446|7.029828|5.011757|4.402612|4.979908|7.414015|12.444258|7.611396|36.858105| |3.131292|7.171655|4.839725|4.025437|4.246700|5.658596|9.043993|7.448078|17.641974|0.500000| |2.623630|5.612343|3.870936|3.671109|4.339983|6.265680|7.436186|5.085922|12.584816|0.254974|36.858105| 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|2.216246|4.380879|2.854878|2.960182|3.412359|3.871685|3.643685|3.113408|3.730449|0.087343|3.499890|3.892413|3.190493|2.587279|0.070234|2.480954|2.766879|4.455674|2.244635|2.038092|1.819024|1.763020|1.893953|2.144201|3.161474|1.834994|2.815859|1.564377|2.958354|1.653594|7.055426|7.891368|13.785689|36.858105| |2.471050|4.954809|3.213275|3.239196|3.597584|4.038534|3.988565|3.523382|4.006182|0.094700|3.485971|3.642650|2.920454|2.451150|0.067522|2.406546|2.762646|4.562291|2.106402|1.924837|1.713987|1.651409|1.763703|1.995183|2.938831|1.703071|2.643960|1.457362|2.803588|1.581133|6.197510|6.853520|7.979089|13.764576|36.858105| |2.763244|5.775908|3.822433|3.669900|4.035221|4.796022|5.153428|4.466422|5.358400|0.123293|4.257664|4.236086|3.213567|2.720745|0.075856|2.712486|3.248827|5.394952|2.272838|2.066942|1.813282|1.730266|1.847661|2.117273|3.045254|1.759288|2.747632|1.497873|2.954337|1.677246|7.007707|7.967613|6.941740|7.967804|13.781340|36.858105| |2.690328|5.717299|3.889907|3.711788|4.266664|5.625058|6.310484|4.859804|7.697398|0.159514|6.027326|6.082783|4.157935|3.391534|0.094659|3.347668|4.146209|6.595866|2.718843|2.430658|2.085028|1.972292|2.119707|2.484644|3.439418|1.980051|3.083311|1.668215|3.352007|1.901981|10.575369|13.687016|7.919141|6.814828|7.869336|13.699591|36.858105| |2.840600|6.259643|4.240224|3.779978|4.172209|5.631768|7.637867|5.847200|12.975119|0.260431|7.678101|6.482637|4.310525|3.729762|0.107499|3.798927|5.087121|8.265542|2.889159|2.589240|2.184719|2.038064|2.177370|2.575472|3.489827|1.994130|3.165908|1.689331|3.510222|2.014149|9.112791|7.875492|5.167337|4.540710|5.142238|7.821899|13.594235|53.358707| |17.640914|17.007115|5.880609|4.906128|3.621118|3.184927|3.407762|4.421010|2.801842|0.079785|2.379176|2.087284|1.833564|1.797703|0.049353|2.011956|2.341342|4.583713|1.593381|1.465333|1.335907|1.309384|1.399048|1.549280|2.386888|1.410546|2.140826|1.138881|2.205722|1.241552|2.737857|2.150462|1.986766|2.022997|2.256269|2.513346|2.439343|3.533180|0.500000| |17.557756|16.445987|7.064871|6.744860|4.591647|3.752881|3.798781|4.791500|2.975484|0.082785|2.581180|2.253944|1.987204|1.944349|0.052466|2.217479|2.572719|5.035076|1.722733|1.561264|1.422778|1.407826|1.523670|1.696837|2.614748|1.566198|2.294495|1.216349|2.326664|1.296391|2.920449|2.269013|2.096009|2.101992|2.294741|2.537097|2.519073|3.611677|0.299970|0.500000| |17.553313|16.438528|7.011857|6.730468|4.568898|3.726172|3.766756|4.744952|2.960607|0.080758|2.504958|2.227303|1.935573|1.853355|0.050327|2.058271|2.394006|4.555010|1.638395|1.493003|1.360222|1.340597|1.443775|1.604972|2.473085|1.473137|2.187382|1.170100|2.233709|1.249491|2.974997|2.389296|2.240535|2.316664|2.602033|2.856461|2.707949|3.775945|0.300047|0.299008|0.500000| |7.441410|12.455378|8.860063|17.760584|8.927279|5.638958|4.921965|5.627907|3.528112|0.091460|3.057110|2.706557|2.331820|2.194184|0.058080|2.485539|2.903783|5.417371|1.921547|1.708418|1.547123|1.540718|1.692954|1.910258|2.910713|1.766464|2.490960|1.328213|2.500496|1.380773|3.573194|2.847857|2.658186|2.671438|2.898197|3.167054|3.128960|4.267588|0.145630|0.222772|0.224910|0.500000| |3.912835|7.458793|5.670251|8.948836|17.706376|8.951306|5.645197|4.983588|4.058119|0.097322|3.776546|3.475475|2.965153|2.658826|0.068069|2.992887|3.438718|5.975504|2.306266|1.991221|1.789956|1.802151|2.028003|2.334486|3.494155|2.163121|2.877759|1.539002|2.841053|1.546484|4.630505|3.666401|3.460418|3.323362|3.382611|3.598140|3.745949|4.815866|0.089019|0.113193|0.112872|0.216904|0.500000| |3.135769|6.516471|4.947971|5.633953|8.955850|17.746541|8.871939|5.655544|6.823958|0.141595|6.879293|6.265359|4.675033|3.861880|0.096667|4.332646|5.340758|8.318818|3.103931|2.584452|2.234327|2.208057|2.510228|3.038655|4.166819|2.535735|3.421323|1.817434|3.473010|1.894425|7.989261|6.038990|4.969392|4.198156|4.107140|4.685346|5.774159|7.385086|0.075095|0.087023|0.086441|0.124400|0.216481|0.500000| |4.900721|13.594694|8.993922|5.667565|4.984998|5.644024|8.885143|17.714736|7.064134|0.226170|4.717752|3.648056|2.910951|2.833201|0.079546|3.251971|4.368460|8.945646|2.324690|2.096244|1.826570|1.741963|1.867934|2.158275|3.071525|1.788600|2.760742|1.452511|2.963057|1.688158|4.565699|3.579373|2.963115|2.857461|3.257814|4.154999|4.489142|7.823678|0.122000|0.121187|0.119798|0.124311|0.108053|0.123808|0.500000| |1.825536|3.656841|2.361367|2.360129|2.734862|3.355800|3.358151|2.733265|4.125006|0.102339|5.760720|8.938160|17.541698|8.873420|0.219442|5.566911|4.959697|6.745179|6.868217|5.545310|4.199142|3.787251|4.150112|5.427035|6.030000|3.243635|5.374220|2.870756|6.126147|3.321987|10.494571|4.935273|4.156816|3.204755|2.882907|3.108357|3.949505|5.411243|0.047069|0.050333|0.049635|0.058520|0.072935|0.108544|0.072586|0.500000| |1.973248|3.931852|2.592602|2.673124|3.216353|3.983153|3.726292|2.953248|4.260517|0.102849|6.202195|8.964556|17.516357|8.813626|0.174724|6.775794|5.633443|7.437689|6.937288|4.841405|3.875523|3.815643|4.639953|6.645967|6.960822|4.020652|5.412834|2.840114|5.514517|2.870724|9.385730|4.729103|4.068747|3.160972|2.838528|3.041051|3.811449|5.155064|0.050209|0.055220|0.053608|0.066049|0.087401|0.136535|0.075901|0.303768|0.500000| |2.093228|4.229355|2.687638|2.598334|2.867749|3.399121|3.603543|3.117852|4.140998|0.118277|5.558742|4.899515|5.533367|8.753674|0.213158|17.605951|9.007601|13.666912|6.762570|5.232112|4.038251|3.740568|4.201773|5.594413|6.160265|3.421878|5.352117|2.568484|5.855109|3.176194|4.942072|2.999378|2.534932|2.190183|2.148428|2.411504|2.896152|4.505000|0.054280|0.059445|0.054480|0.064308|0.074167|0.099450|0.084833|0.123702|0.139002|0.500000| |2.201203|4.417554|2.902997|2.934775|3.418762|4.137708|4.043292|3.313714|4.404850|0.115299|6.300123|5.894615|6.924961|8.804060|0.174369|17.512673|9.004779|11.838481|6.726517|4.639303|3.733223|3.709057|4.560570|6.606731|6.913782|4.127402|5.304304|2.608029|5.320720|2.785893|5.778190|3.427714|2.912660|2.462273|2.363746|2.619029|3.176497|4.717588|0.055998|0.063028|0.058012|0.072153|0.090243|0.128780|0.085754|0.140434|0.200071|0.302710|0.500000| |1.554024|3.072807|1.899449|1.849895|2.024684|2.342371|2.445378|2.157922|2.895934|0.080445|3.619031|3.951827|5.135463|7.099124|0.235366|4.949118|3.933080|6.004659|8.954168|17.767656|8.887453|5.630867|4.955624|5.656812|6.529894|3.142358|7.492937|3.631192|12.575915|7.521464|4.568354|2.712475|2.391366|2.053307|1.957090|2.120346|2.501588|3.685093|0.040993|0.043210|0.041523|0.046874|0.053780|0.070022|0.059795|0.150792|0.121277|0.138904|0.116286|0.500000| |1.769711|3.443708|2.204430|2.278323|2.632367|3.016294|2.847911|2.418973|3.061262|0.079545|3.998133|4.430097|6.196919|6.964832|0.140564|6.464945|4.469964|6.547914|8.915038|5.652474|4.951541|5.631951|8.918371|17.774206|12.615919|7.540175|7.501461|3.633765|6.526100|3.141150|4.972028|2.946551|2.674573|2.256854|2.092791|2.217789|2.606207|3.643231|0.045507|0.050537|0.047576|0.057922|0.072881|0.095716|0.063178|0.145184|0.212475|0.155305|0.223607|0.124438|0.500000| |1.565185|2.969375|1.874381|1.980922|2.269275|2.470554|2.270445|1.984770|2.337463|0.060716|2.816342|3.097001|3.837004|3.826047|0.088294|3.660285|2.969583|4.644280|4.561242|3.722624|3.762196|4.716786|6.969721|6.716331|16.426482|17.554575|7.312852|3.826726|5.403598|2.564385|3.830750|2.413779|2.318962|2.011153|1.843227|1.891821|2.137436|2.888535|0.040362|0.044942|0.042606|0.051706|0.065078|0.077540|0.051647|0.099430|0.129428|0.093865|0.119212|0.086377|0.228470|0.500000| |1.602715|3.038802|1.903710|1.992131|2.242877|2.424408|2.267709|2.012721|2.322108|0.061622|2.784565|2.912257|3.517004|3.836548|0.089110|3.961638|3.110726|4.994873|4.606482|3.775503|3.828986|4.817139|7.091758|6.756907|16.444713|17.565551|7.496588|3.597392|5.490044|2.608323|3.484519|2.215621|2.082372|1.830436|1.716497|1.790704|2.021533|2.805355|0.041479|0.046420|0.043120|0.052070|0.063509|0.074135|0.052739|0.088539|0.112042|0.107356|0.131805|0.087452|0.224324|0.298864|0.500000| |1.423351|2.670517|1.657000|1.740591|1.945145|2.071015|1.932689|1.733874|1.973436|0.052264|2.305547|2.453971|2.914764|3.033173|0.073121|2.982980|2.471907|4.006620|3.621715|3.192198|3.418704|4.431620|5.889503|4.911478|17.021276|17.647100|7.649832|3.954886|5.124789|2.411040|3.060002|1.980059|1.909787|1.696678|1.577890|1.618278|1.797593|2.452061|0.037014|0.041052|0.038646|0.046022|0.055679|0.063135|0.045585|0.076787|0.092089|0.080475|0.094077|0.075248|0.146977|0.300133|0.299968|0.500000| |1.185505|2.260100|1.378396|1.390339|1.518279|1.664853|1.644129|1.486578|1.790710|0.048401|2.080291|2.292263|2.795653|2.985740|0.079672|2.542141|2.154430|3.461956|3.839155|4.483839|6.268504|7.210652|5.180840|4.032594|8.411618|3.557383|16.444723|17.570933|11.980523|4.766030|2.944765|1.874762|1.799724|1.595575|1.484527|1.525344|1.700905|2.343332|0.031363|0.033293|0.032208|0.036341|0.041976|0.050016|0.040398|0.082980|0.078671|0.069927|0.070096|0.108088|0.094307|0.094182|0.087424|0.092675|0.500000| |1.220176|2.314567|1.419560|1.450196|1.597241|1.739883|1.687104|1.518087|1.806732|0.048338|2.107762|2.327324|2.853542|2.983277|0.076490|2.603185|2.186447|3.501928|3.840284|4.035660|5.187914|7.210178|6.261000|4.484397|11.968815|4.759903|16.444008|17.569713|8.415591|3.560424|2.987376|1.905087|1.845083|1.632262|1.508159|1.540452|1.714867|2.339934|0.032118|0.034468|0.033225|0.038034|0.044654|0.052714|0.040818|0.082644|0.083848|0.070699|0.074353|0.094321|0.108198|0.124229|0.108706|0.126849|0.298592|0.500000| |1.129862|2.136184|1.296220|1.313812|1.426910|1.542747|1.514071|1.382216|1.619375|0.043925|1.857494|2.004601|2.385473|2.558180|0.067540|2.286673|1.948045|3.182860|3.204912|3.533161|4.672610|5.909785|4.669997|3.533476|8.631872|3.664150|16.902440|17.626495|8.625716|3.661313|2.568063|1.662607|1.603761|1.438847|1.346762|1.380890|1.524556|2.101346|0.029938|0.031913|0.030676|0.034601|0.039686|0.046040|0.037494|0.068587|0.068248|0.063782|0.064298|0.085786|0.085871|0.092755|0.089536|0.100850|0.299715|0.299722|0.500000| |1.344921|2.620905|1.582866|1.536546|1.643160|1.841803|1.923295|1.760407|2.196195|0.062279|2.556989|2.667270|3.140733|3.869337|0.119320|3.278461|2.786846|4.574097|4.609642|6.755994|7.085712|4.814956|3.826457|3.772539|5.487552|2.607375|7.483937|3.596180|16.441587|17.566502|3.240186|2.043485|1.853961|1.646815|1.589414|1.702692|1.937018|2.836422|0.035921|0.037463|0.035895|0.039547|0.043895|0.053822|0.049369|0.090653|0.079416|0.097588|0.081481|0.223991|0.087369|0.069234|0.072412|0.065221|0.108782|0.087441|0.089444|0.500000| |1.316047|2.565069|1.557845|1.520958|1.640397|1.848290|1.915858|1.734814|2.205335|0.061370|2.575005|2.799292|3.350893|3.862653|0.119060|3.087919|2.676265|4.290521|4.570464|6.722380|6.975889|4.723664|3.766342|3.725620|5.409697|2.566183|7.312590|3.831000|16.424461|17.557872|3.504189|2.189636|2.006869|1.768123|1.683839|1.785714|2.035232|2.923849|0.035044|0.036465|0.035414|0.039107|0.044005|0.054628|0.048371|0.102632|0.084169|0.086959|0.077502|0.227930|0.086412|0.070018|0.069298|0.064216|0.124464|0.094376|0.092764|0.298891|0.500000| |1.207678|2.331240|1.401830|1.371625|1.465258|1.623249|1.674093|1.539967|1.881583|0.052734|2.150295|2.278335|2.655631|3.052400|0.090681|2.610035|2.273382|3.743783|3.624100|4.911173|5.889639|4.431141|3.417056|3.190944|5.123815|2.410624|7.636873|3.954278|17.020346|17.647119|2.863853|1.834778|1.702499|1.525185|1.461871|1.541767|1.727505|2.476375|0.032318|0.033613|0.032455|0.035582|0.039503|0.047535|0.043000|0.078404|0.068919|0.075420|0.067081|0.146726|0.075219|0.064167|0.065233|0.061671|0.127026|0.092728|0.100727|0.299983|0.300098|0.500000| |1.990684|4.007518|2.637995|2.674050|3.181020|3.998748|3.879467|3.058437|4.692717|0.107824|5.840428|9.553660|8.048819|4.969027|0.130122|4.114615|4.297190|6.127510|4.003241|3.441761|2.875774|2.715746|2.973427|3.610061|4.679548|2.643956|4.104119|2.250857|4.455267|2.456876|26.093506|9.450938|7.648051|4.941907|4.116555|4.343830|5.831675|6.844235|0.050797|0.054137|0.055098|0.065658|0.084886|0.134193|0.079320|0.251520|0.202478|0.093765|0.109801|0.095517|0.104141|0.082236|0.072472|0.064860|0.064479|0.065525|0.055467|0.067365|0.074797|0.060536|0.500000| |1.992102|3.926150|2.574539|2.698914|3.222424|3.793999|3.468200|2.844141|3.719920|0.086345|3.940944|4.941966|4.249674|3.179267|0.083888|2.903300|3.092351|4.754843|2.771585|2.466266|2.184528|2.128657|2.319545|2.664234|3.840158|2.225185|3.349905|1.874037|3.488006|1.918811|10.019550|8.936782|17.688111|8.932955|5.662203|4.985313|5.642706|5.701761|0.050576|0.053763|0.056661|0.067576|0.089173|0.124687|0.072456|0.122793|0.120881|0.069402|0.080892|0.067908|0.078295|0.069390|0.060672|0.056373|0.053231|0.055042|0.047185|0.052417|0.057443|0.048619|0.232440|0.500000| |2.038956|3.950229|2.531071|2.656531|3.024784|3.302888|3.069859|2.690698|3.094607|0.074289|2.964971|3.292687|2.829519|2.328160|0.062974|2.226202|2.427169|3.938091|2.068341|1.892722|1.713000|1.672835|1.792516|2.000858|3.022986|1.756996|2.696404|1.510693|2.801943|1.560167|5.729670|5.629885|8.934895|17.724659|8.890917|5.651462|4.922373|4.920236|0.051984|0.054011|0.059582|0.068100|0.083964|0.099200|0.068997|0.079773|0.079137|0.055126|0.061898|0.052694|0.058406|0.053556|0.048354|0.045499|0.042784|0.043946|0.038751|0.042920|0.046241|0.040217|0.116758|0.215751|0.500000| |2.431302|4.783143|3.018016|3.043291|3.264386|3.492324|3.454517|3.200512|3.383695|0.082710|2.949347|3.028298|2.507834|2.156126|0.059549|2.131480|2.421715|4.071378|1.883029|1.736887|1.563110|1.511031|1.605852|1.795397|2.695493|1.562512|2.440440|1.348738|2.576541|1.454966|4.930855|4.942398|5.657765|8.899159|17.722755|8.935061|5.621735|5.680285|0.062164|0.062234|0.072178|0.077460|0.086225|0.096439|0.083192|0.068924|0.068118|0.053594|0.058356|0.049043|0.052165|0.046725|0.043735|0.040518|0.038125|0.038714|0.034822|0.040623|0.042873|0.037615|0.093115|0.124219|0.213430|0.500000| |3.003973|6.377495|4.106977|3.766389|3.903715|4.459585|5.061387|4.789956|5.090691|0.123971|3.867787|3.670174|2.853261|2.503630|0.070482|2.540678|3.069329|5.267280|2.105049|1.931669|1.702355|1.621952|1.722134|1.959836|2.845115|1.641495|2.589363|1.406814|2.792531|1.594041|5.671545|5.666780|4.986552|5.659285|8.933491|17.702944|8.957449|9.786657|0.076495|0.074840|0.086406|0.090547|0.094915|0.114790|0.128070|0.076266|0.074784|0.063833|0.067833|0.055298|0.056797|0.048581|0.046653|0.042123|0.039744|0.039987|0.036203|0.045217|0.046912|0.040879|0.099219|0.108055|0.124156|0.215788|0.500000| 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