Version2.0 2019-11-11T15:15:29Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 30-Sep-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)n2c(nnc2SCC(=O)N3CC(=O)Nc4c3cccc4)[C@@H]5COc6ccccc6O5 C03340589 RHF 6-31G(d) (6D,7F) c1ccc(cc1)n2c(nnc2SCC(=O)N3CC(=O)Nc4c3cccc4)[C@@H]5COc6ccccc6O5 C01[X(C26H21N5O4S1)] 165 C1 586 O=C1Nc2ccccc2N(C1)C(=O)CSc1nnc(n1c1ccccc1)[C@@H]1COc2c(O1)cccc2 O=C1Nc2ccccc2N(C1)C(=O)CSc1nnc(n1c1ccccc1)[C@@H]1COc2c(O1)cccc2 O=C1CN(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)n2c5ccccc5)c6ccccc6N1 InChIKey=NMXOKLHJCMERMR-QFIPXVFZSA-N InChI=1S/C26H21N5O4S/c32-23-14-30(19-11-5-4-10-18(19)27-23)24(33)16-36-26-29-28-25(31(26)17-8-2-1-3-9-17)22-15-34-20-12-6-7-13-21(20)35-22/h1-13,22H,14-16H2,(H,27,32)/t22-/m0/s1 InChI=1/C26H21N5O4S/c32-23-14-30(19-11-5-4-10-18(19)27-23)24(33)16-36-26-29-28-25(31(26)17-8-2-1-3-9-17)22-15-34-20-12-6-7-13-21(20)35-22/h1-13,22H,14-16H2,(H,27,32)/t22-/m0/s1/f/h27H c1ccc(cc1)n2c(nnc2SCC(=O)N3CC(=O)Nc4c3cccc4)[C@@H]5COc6ccccc6O5 C01[X(C26H21N5O4S1)] 165 C01 586 O=C1Nc2ccccc2N(C1)C(=O)CSc1nnc(n1c1ccccc1)[C@@H]1COc2c(O1)cccc2 O=C1Nc2ccccc2N(C1)C(=O)CS[C@@H]1NN=C(N1c1ccccc1)[C@@H]1COc2c(O1)cccc2 O=C1CN(C(=O)CS[C@@H]2NN=C([C@@H]3COc4ccccc4O3)N2c5ccccc5)c6ccccc6N1 InChIKey=ONVJAONPGBJHQC-BKMJKUGQSA-N InChI=1S/C26H23N5O4S/c32-23-14-30(19-11-5-4-10-18(19)27-23)24(33)16-36-26-29-28-25(31(26)17-8-2-1-3-9-17)22-15-34-20-12-6-7-13-21(20)35-22/h1-13,22,26,29H,14-16H2,(H,27,32)/t22-,26+/m0/s1 InChI=1/C26H23N5O4S/c32-23-14-30(19-11-5-4-10-18(19)27-23)24(33)16-36-26-29-28-25(31(26)17-8-2-1-3-9-17)22-15-34-20-12-6-7-13-21(20)35-22/h1-13,22,26,29H,14-16H2,(H,27,32)/t22-,26+/m0/s1/f/h27H 3734.8795032432 -1966.01189 1-A 28464.8575 130 456 586 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1431.66 1450.64 1469.33 1486.92 1515.50 1528.64 1543.75 1573.34 1578.91 1589.32 1592.87 1598.17 1600.53 1619.18 1624.76 1629.65 1643.88 1656.06 1695.67 1697.97 1731.23 1735.50 1745.19 1755.32 1757.70 1763.74 1775.93 1793.76 1801.02 1862.69 1894.57 1899.50 1906.23 1911.23 1921.34 1923.14 1966.88 1968.83 1981.10 2010.52 2049.44 2051.06 2074.38 2081.72 2084.92 2115.12 2123.72 2150.84 2185.19 2187.62 2235.73 2258.61 2278.80 2309.38 2312.20 2329.07 2350.69 2351.40 2374.71 2389.26 2408.32 2415.57 2421.17 2428.20 2560.43 2575.01 2587.59 2589.64 2601.72 2609.37 2610.02 2805.79 2876.50 4636.69 4638.87 4702.63 4710.09 4790.04 4814.77 4836.02 4842.83 4845.13 4858.17 4861.27 4863.47 4874.30 4874.70 4880.33 4881.29 4888.03 4889.32 4904.69 4940.42 5549.92 0.471982 0.499493 0.500437 0.407690 -1965.539908 -1965.512397 -1965.511453 -1965.604200 3.110750D-04 MUNgauss RevisionA1.9 retrievium 11-Nov-2019 DUDE c1ccc(cc1)n2c(nnc2SCC(=O)N3CC(=O)Nc4c3cccc4)[C@@H]5COc6ccccc6O5 C03340589 RHF 6-31G(d) (6D,10F) 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|2.470813|2.657439|3.045598|3.222092|2.905769|2.562781|4.886014|3.091835|4.531645|5.943963|4.702749|49.968499|12.535701|36.858105| |2.624528|2.807389|3.138599|3.253263|2.978384|2.690579|4.683865|2.894022|4.079316|5.144325|4.288930|48.452353|8.047066|15.927275|73.516695| |2.099659|2.237181|2.520280|2.651312|2.431436|2.174153|4.019972|2.664187|3.975140|5.014428|3.714562|33.853913|7.740656|13.903524|15.045384|53.358707| |1.929282|2.058064|2.335457|2.473833|2.259958|2.005764|3.848528|2.654326|4.098029|5.122695|3.543317|28.944240|6.596558|7.613103|9.422486|17.825794|36.858105| |1.756120|1.888163|2.119840|2.189200|1.991114|1.795561|3.351736|2.344710|3.585061|4.304540|2.979172|23.651631|4.773028|5.384124|7.534389|10.570180|12.545645|36.858105| |1.680851|1.815049|2.044147|2.104047|1.903140|1.714337|3.247241|2.323345|3.596263|4.228943|2.849519|21.530928|4.161676|4.285449|6.199994|7.363818|7.982805|15.951586|73.516695| |1.681316|1.801041|1.986953|2.024199|1.859045|1.704189|3.018712|2.087169|3.110667|3.667851|2.624054|21.427807|4.039395|4.938839|7.469945|9.607841|7.900656|14.026959|15.059113|53.358707| |1.715759|1.819589|1.985026|2.026921|1.886817|1.742973|2.973152|2.022715|2.965235|3.498593|2.571313|21.799969|4.004751|5.374888|8.583669|10.835555|6.906567|7.829605|9.590146|18.501071|36.858105| |1.908808|2.014831|2.210148|2.285971|2.135224|1.957361|3.356524|2.239049|3.269951|3.945418|2.958385|26.381952|5.019393|7.834960|12.300573|18.207554|7.895490|6.658354|8.358032|10.795802|13.702427|36.858105| |1.904321|1.978363|2.129528|2.204168|2.103789|1.957276|3.158358|2.089218|2.989903|3.542789|2.717874|24.488997|4.220451|6.258401|11.741047|10.457514|5.237875|4.500244|6.240587|7.062345|7.937551|13.744568|36.858105| |1.712879|1.770896|1.876287|1.920102|1.847271|1.746108|2.715572|1.817288|2.581763|2.985042|2.277790|19.795698|3.247650|4.354142|8.242473|6.951667|4.024215|3.782300|5.457496|6.221364|6.886042|7.941320|13.771563|36.858105| |1.570470|1.635301|1.734041|1.760069|1.680405|1.589893|2.501897|1.696726|2.424880|2.778407|2.087809|17.640256|2.919850|3.754569|6.799855|6.181575|3.872667|3.963148|5.760609|7.037819|7.956010|6.870666|7.939071|13.745907|36.858105| |1.570588|1.652829|1.773589|1.798156|1.694117|1.587846|2.593313|1.771997|2.564501|2.956616|2.187740|18.272990|3.142875|4.015363|6.882062|7.048768|4.646249|5.204074|7.293050|10.682968|13.738658|7.911395|6.866162|7.940783|13.786243|36.858105| |3.623537|3.879874|4.900963|6.119022|5.235566|4.042243|10.225729|12.738810|10.526534|7.217276|5.294379|25.887397|3.069366|2.493147|4.228822|2.999178|2.201892|1.989785|3.533025|2.447018|1.746116|1.905033|1.799745|1.594540|1.498589|1.556101|36.858105| |4.019353|4.453071|5.631390|6.423959|5.285761|4.280400|9.317585|8.961019|8.078582|6.188926|4.783769|24.761480|2.879761|2.383646|4.103704|2.858359|2.076804|1.901394|3.374230|2.363103|1.689027|1.834236|1.738952|1.550036|1.460240|1.513482|17.539722|0.500000| |2.827686|3.014104|3.617545|4.153264|3.701664|3.063799|6.815915|7.610731|9.143903|6.201355|4.148179|21.405560|2.723124|2.242367|3.754419|2.773144|2.086449|1.914401|3.458841|2.340072|1.649287|1.771933|1.661643|1.484148|1.410447|1.474697|12.526488|0.247756|36.858105| |2.671232|2.791020|3.188304|3.527526|3.293606|2.862318|5.293015|5.125571|6.139689|4.667173|3.254344|17.941512|2.283207|1.938123|3.290042|2.417790|1.808593|1.678429|3.030461|2.078919|1.472804|1.572121|1.488775|1.344751|1.281547|1.332420|8.004166|0.203893|13.549285|73.516695| |2.787993|2.804902|3.112688|3.513496|3.479172|3.065370|5.034024|4.610995|5.363966|4.247371|3.055416|17.249455|2.163748|1.859056|3.188356|2.313470|1.712898|1.578798|2.823041|1.970655|1.411093|1.514632|1.450622|1.313408|1.244677|1.283401|7.055487|0.180687|8.170164|24.969615|36.858105| |2.447252|2.428521|2.605017|2.854644|2.884280|2.650812|3.985266|3.453790|4.185508|3.467384|2.502568|14.703786|1.871096|1.639371|2.826404|2.061413|1.526975|1.419381|2.541265|1.784831|1.280567|1.365820|1.315032|1.201267|1.142458|1.174461|4.673694|0.126335|5.299759|14.339664|13.755236|36.858105| |2.414251|2.327834|2.435425|2.675099|2.807686|2.646750|3.635617|3.025577|3.668803|3.133994|2.299091|13.845258|1.754744|1.556385|2.704418|1.958353|1.440490|1.335414|2.375661|1.690441|1.222258|1.306919|1.269573|1.164016|1.103391|1.126916|3.880829|0.105383|4.040850|9.336314|7.944879|13.780859|36.858105| |2.693246|2.522538|2.619125|2.947566|3.229310|3.053262|3.926052|3.195680|3.800877|3.283642|2.452926|14.834066|1.850861|1.642094|2.869199|2.051084|1.495745|1.373517|2.423872|1.741741|1.268544|1.367501|1.336902|1.221882|1.150163|1.168722|4.035787|0.108120|3.881835|8.204452|6.873048|7.939437|13.728276|36.858105| |3.172156|2.954642|3.138213|3.692209|4.143348|3.745928|4.915284|4.042881|4.614753|3.920153|2.965331|17.457250|2.131893|1.862519|3.249564|2.298179|1.668521|1.515885|2.663706|1.912580|1.394700|1.516525|1.479795|1.340219|1.254407|1.275638|5.290433|0.136738|4.672491|9.282685|7.933074|6.878340|7.943567|13.779678|36.858105| |3.250993|3.172133|3.532208|4.217141|4.405614|3.760496|5.906731|5.290519|5.799003|4.641196|3.446998|19.285601|2.351408|2.010081|3.468256|2.469987|1.807226|1.642218|2.903759|2.052681|1.483308|1.610823|1.553230|1.398005|1.312747|1.345893|8.148990|0.196218|7.047889|14.166675|13.733287|7.944204|6.884315|7.950842|13.764947|36.858105| |3.728219|3.704556|4.379567|5.720716|5.805305|4.455450|8.474488|8.108112|7.830314|6.015628|4.562213|23.905127|2.821782|2.346643|4.028641|2.832618|2.061298|1.846887|3.247237|2.291502|1.656690|1.818561|1.745003|1.551492|1.447964|1.487828|13.508173|0.259754|7.965978|12.115799|7.954289|5.216795|4.613197|5.248152|8.061482|13.981643|73.516695| |17.722042|8.920918|5.648929|4.967830|5.646552|8.917868|4.924605|3.063396|3.519795|3.523802|3.077764|22.080831|2.396396|2.228107|4.234419|2.614066|1.764989|1.620854|2.759021|2.131344|1.604283|1.772864|1.783670|1.623765|1.492409|1.483853|3.060110|0.093670|2.480176|4.252101|2.511191|2.261202|2.262655|2.515097|2.876366|2.875651|5.638117|0.500000| |8.906885|17.728970|8.931241|5.657771|4.945575|5.641036|5.684047|3.460919|3.978451|4.028364|3.567577|25.470412|2.719754|2.485630|4.690636|2.882792|1.950142|1.817671|3.116453|2.380817|1.763814|1.931588|1.896008|1.714782|1.595553|1.613585|3.343850|0.106903|2.713152|4.532818|2.533630|2.235309|2.139994|2.280125|2.601162|2.780484|5.593730|0.214836|0.500000| |5.640049|8.886772|17.728280|8.931080|5.639620|4.950303|9.827385|5.457024|6.045392|6.210888|5.856252|37.091744|3.727462|3.137320|5.667307|3.545401|2.433183|2.239342|3.869959|2.845042|2.060881|2.271495|2.153023|1.896858|1.770517|1.831094|4.700200|0.150855|3.629589|5.610194|2.972212|2.495553|2.294867|2.411514|2.834031|3.243929|7.026349|0.124017|0.214423|0.500000| |5.636170|4.947476|5.643511|8.944303|17.751565|8.881326|9.808887|5.775770|6.118286|5.962199|5.432887|32.726774|3.394590|2.879376|5.164377|3.317140|2.287244|1.991505|3.382772|2.514991|1.877377|2.131965|2.104654|1.843221|1.672133|1.683947|5.273063|0.136831|3.791351|5.954750|3.616299|2.985614|2.939553|3.460651|4.575139|4.757067|11.441363|0.123955|0.107446|0.124383|0.500000| |8.909014|5.642517|4.950181|5.661932|8.936039|17.727960|5.679851|3.537333|3.998110|3.957424|3.464655|23.917804|2.581939|2.351402|4.393802|2.756042|1.872460|1.677175|2.844009|2.176823|1.644539|1.843651|1.863027|1.675093|1.522497|1.510124|3.531639|0.101495|2.777826|4.707296|2.898066|2.567003|2.633989|3.104614|3.754653|3.570151|7.192802|0.214936|0.124052|0.107493|0.214192|0.500000| |2.580929|2.878436|3.506507|3.737224|3.147290|2.669964|6.263805|4.074875|6.429347|9.507480|6.739323|56.490149|17.625750|8.818090|11.045710|9.290150|6.670327|5.249869|8.502907|5.785581|3.950990|4.612913|3.750860|2.991834|2.788718|3.086748|3.098927|0.081293|2.809483|4.156456|2.173429|1.877450|1.741113|1.813297|2.074890|2.318280|4.911516|0.063383|0.074335|0.105350|0.086009|0.066496|0.500000| |2.570561|2.742053|3.279658|3.741603|3.339723|2.776554|6.319737|4.125417|6.544772|9.760522|6.839818|56.502210|17.635502|8.820277|10.958595|9.447025|6.705645|4.582787|7.225761|5.145218|3.734786|4.625245|3.962974|3.082212|2.772562|2.969325|3.126853|0.079408|2.809798|4.158878|2.226491|1.922152|1.804838|1.909003|2.205102|2.430091|5.195086|0.063098|0.069211|0.092755|0.095859|0.070479|0.303507|0.500000| |2.033025|2.183619|2.526165|2.709964|2.438144|2.126023|4.356099|3.042143|4.854865|6.283794|4.138228|32.137792|7.890218|7.204514|8.829366|12.288656|17.730573|9.043104|13.411758|7.951496|5.050692|5.691311|4.222699|3.342572|3.197708|3.708595|2.469264|0.064001|2.347006|3.556644|1.877195|1.657133|1.550741|1.607035|1.804508|1.978580|4.054741|0.051187|0.057052|0.073570|0.068786|0.054727|0.240977|0.237834|0.500000| |1.807591|1.900997|2.134197|2.282404|2.126813|1.895581|3.525274|2.463049|3.790899|4.608643|3.170371|25.213723|5.268702|5.931373|7.993195|12.411386|17.532575|8.965982|11.692316|9.015729|6.253332|7.004769|5.093242|4.013475|3.853116|4.514358|2.073432|0.054010|1.979771|3.073043|1.648987|1.479001|1.402696|1.458707|1.620316|1.741140|3.502290|0.046179|0.049931|0.060974|0.060543|0.049695|0.141176|0.160725|0.302759|0.500000| |1.573887|1.687825|1.849400|1.867570|1.717033|1.585498|2.766072|1.929210|2.861730|3.309995|2.363020|18.899220|3.406252|3.984112|6.264395|7.044617|5.739305|9.487348|13.777091|26.009113|9.146284|5.782111|4.262171|4.010184|4.753434|7.216463|1.682502|0.045361|1.621592|2.578992|1.372562|1.249608|1.182985|1.213314|1.324549|1.420199|2.796801|0.040929|0.045863|0.054230|0.047264|0.041407|0.100859|0.088924|0.129807|0.141498|0.500000| |2.055552|2.114073|2.271122|2.377456|2.295886|2.133383|3.380374|2.205168|3.126123|3.719902|2.910152|26.966387|4.475828|6.641740|13.542610|9.539467|4.771715|3.909118|5.600324|5.726990|5.655860|8.952026|17.790626|8.919693|5.648751|4.954193|1.891580|0.050651|1.726543|2.747000|1.515757|1.370304|1.328160|1.408779|1.567970|1.638661|3.290930|0.053333|0.055760|0.062937|0.064086|0.056571|0.105635|0.117701|0.112551|0.129756|0.098122|0.500000| |1.684504|1.723718|1.804879|1.846770|1.799225|1.718383|2.578855|1.723558|2.424263|2.772109|2.131746|18.418461|2.902801|3.750928|7.305674|5.631877|3.353804|3.130259|4.663538|4.946415|4.959955|5.653465|8.944887|17.732464|8.904921|5.647096|1.525348|0.041279|1.416136|2.295495|1.269131|1.165385|1.135399|1.195574|1.308173|1.354658|2.660895|0.044664|0.046394|0.050248|0.049923|0.046149|0.073847|0.077175|0.080077|0.093864|0.091049|0.215403|0.500000| |1.462442|1.516697|1.594260|1.611412|1.547137|1.475776|2.273825|1.550332|2.203905|2.492249|1.871782|15.565844|2.509759|3.108277|5.675209|4.920974|3.199192|3.315445|5.008772|5.696046|5.658211|4.951349|5.645441|8.905323|17.724405|8.949525|1.383504|0.037562|1.306957|2.125724|1.163960|1.074124|1.040181|1.082678|1.174653|1.224229|2.384102|0.038858|0.041296|0.045131|0.042739|0.039442|0.067062|0.066629|0.075564|0.089191|0.112321|0.124131|0.214330|0.500000| |1.463056|1.542226|1.650495|1.665028|1.567023|1.473433|2.400517|1.656919|2.400046|2.733221|2.005337|16.365798|2.773747|3.380602|5.763715|5.728281|4.038150|4.806020|7.131983|9.768429|8.926556|5.637086|4.947994|5.640181|8.900491|17.710092|1.467283|0.039732|1.402111|2.261992|1.222402|1.123123|1.076385|1.111110|1.206696|1.273708|2.487834|0.038521|0.042033|0.047522|0.043219|0.038964|0.077242|0.073233|0.092447|0.109579|0.215546|0.107537|0.123992|0.215066|0.500000| |2.588475|2.710295|3.216932|3.766603|3.459172|2.851382|6.321744|6.921041|9.497937|6.365655|4.066696|21.056110|2.758898|2.264330|3.751127|2.828241|2.153791|1.959245|3.545612|2.376901|1.673368|1.800055|1.685262|1.501987|1.426534|1.493053|8.876651|0.174422|17.600156|16.499356|7.003721|4.898757|3.874312|3.769930|4.508743|6.421804|12.824633|0.063511|0.067794|0.088964|0.102002|0.073048|0.078556|0.081057|0.067691|0.057336|0.045625|0.048659|0.039770|0.036675|0.039406|0.500000| |2.672375|2.925308|3.537134|3.879436|3.340175|2.812564|6.419717|6.854449|9.030154|6.253051|4.081493|21.232340|2.755150|2.263887|3.766764|2.814106|2.135349|1.985307|3.626682|2.416259|1.684863|1.794945|1.667199|1.490741|1.426523|1.502604|8.810485|0.212573|17.669691|16.881830|5.929355|4.366240|3.409211|3.231511|3.731532|5.117664|10.156051|0.065462|0.074558|0.102747|0.092619|0.070370|0.080941|0.077967|0.067059|0.055801|0.046707|0.047735|0.039321|0.036699|0.039840|0.300461|0.500000| |2.213550|2.227055|2.385349|2.560395|2.539273|2.351596|3.602971|3.112343|3.873124|3.231438|2.307144|13.673000|1.764772|1.553322|2.671358|1.967264|1.465643|1.374258|2.475376|1.728689|1.234427|1.307602|1.254902|1.150685|1.100272|1.134489|4.065719|0.111624|4.853216|13.212350|8.996133|17.732947|8.863084|5.630687|4.956357|5.668101|7.511007|0.057235|0.057781|0.064574|0.072189|0.063034|0.049605|0.050220|0.044141|0.039428|0.033764|0.036130|0.030965|0.028790|0.030256|0.124791|0.117781|0.500000| |2.167522|2.089782|2.160172|2.334121|2.443238|2.343100|3.161605|2.589395|3.198920|2.779345|2.035564|12.476949|1.597125|1.430876|2.491082|1.812199|1.334460|1.244317|2.216644|1.581526|1.143914|1.217550|1.185264|1.092781|1.038951|1.059854|3.199583|0.087836|3.360837|7.543399|5.653759|8.942701|17.724887|8.897685|5.646799|4.958469|6.507547|0.057225|0.054034|0.056933|0.070570|0.065276|0.044082|0.045553|0.039703|0.036197|0.030848|0.034352|0.029665|0.027298|0.028200|0.090402|0.081586|0.213617|0.500000| |2.558373|2.355980|2.399946|2.676121|2.983446|2.899828|3.517349|2.784642|3.358120|2.971018|2.233982|13.833559|1.731670|1.554871|2.732148|1.948332|1.415248|1.300595|2.287667|1.658386|1.213798|1.308362|1.287490|1.181972|1.111246|1.123918|3.356543|0.090694|3.200209|6.509613|4.952668|5.644758|8.895166|17.725458|8.940090|5.655861|7.539876|0.067519|0.059508|0.061189|0.088953|0.084087|0.046873|0.049590|0.041949|0.038495|0.032118|0.037746|0.032265|0.029140|0.029685|0.087374|0.076103|0.123710|0.214072|0.500000| 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