Version2.1 2021-01-12T23:35:10Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 10-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[C@H](C)N([C@H]1CCS(=O)(=O)C1)C(=O)COC(=O)CCNC(=O)c2ccc(cc2)[N+](=O)[O-] C09127717 RHF 6-31G(d) (6D,7F) CC[C@H](C)N([C@H]1CCS(=O)(=O)C1)C(=O)COC(=O)CCNC(=O)c2ccc(cc2)[N+](=O)[O-] C01[X(C20H27N3O8S1)] 171 C1 538 CC[C@@H](N([C@H]1CCS(=O)(=O)C1)C(=O)COC(=O)CCNC(=O)c1ccc(cc1)[N+](=O)[O-])C CC[C@@H](N([C@H]1CCS(=O)(=O)C1)C(=O)COC(=O)CCNC(=O)c1ccc(cc1)[N+](=O)[O-])C CC[C@H](C)N([C@H]1CC[S](=O)(=O)C1)C(=O)COC(=O)CCNC(=O)c2ccc(cc2)[N+]([O-])=O InChIKey=XOZZZEWVCWZQNC-YOEHRIQHSA-N InChI=1S/C20H27N3O8S/c1-3-14(2)22(17-9-11-32(29,30)13-17)18(24)12-31-19(25)8-10-21-20(26)15-4-6-16(7-5-15)23(27)28/h4-7,14,17H,3,8-13H2,1-2H3,(H,21,26)/t14-,17-/m0/s1 InChI=1/C20H27N3O8S/c1-3-14(2)22(17-9-11-32(29,30)13-17)18(24)12-31-19(25)8-10-21-20(26)15-4-6-16(7-5-15)23(27)28/h4-7,14,17H,3,8-13H2,1-2H3,(H,21,26)/t14-,17-/m0/s1/f/h21H CC[C@H](C)N([C@H]1CCS(=O)(=O)C1)C(=O)COC(=O)CCNC(=O)c2ccc(cc2)[N+](=O)[O-] C01[X(C20H27N3O8S1)] 171 C01 538 CC[C@@H](N([C@H]1CCS(=O)(=O)C1)C(=O)COC(=O)CCNC(=O)c1ccc(cc1)[N+](=O)[O-])C CC[C@@H](N([C@H]1CC[S@](=O)([O])C1)C(=O)COC(=O)CCNC(=O)[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])C CC[C@H](C)N([C@H]1CC[S]([O])(=O)C1)C(=O)COC(=O)CCNC(=O)[C]2[CH][CH][C]([CH][CH]2)N([O])[O] InChIKey=XOZZZEWVCWZQNC-YOEHRIQHSA-N InChI=1S/C20H27N3O8S/c1-3-14(2)22(17-9-11-32(29,30)13-17)18(24)12-31-19(25)8-10-21-20(26)15-4-6-16(7-5-15)23(27)28/h4-7,14,17H,3,8-13H2,1-2H3,(H,21,26)/t14-,17-/m0/s1 InChI=1/C20H27N3O8S/c1-3-14(2)22(17-9-11-32(29,30)13-17)18(24)12-31-19(25)8-10-21-20(26)15-4-6-16(7-5-15)23(27)28/h4-7,14,17H,3,8-13H2,1-2H3,(H,21,26)/t14-,17-/m0/s1/f/h21H 3283.7283169661 -1932.7047016 1-A 34012.7564 124 414 538 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4661.87 4689.81 4692.12 4703.19 4703.29 4716.37 4716.73 4719.48 4722.59 4727.24 4731.08 4764.56 4772.04 4779.47 4788.97 4807.66 4815.96 4842.43 4876.09 4918.38 4951.34 4952.88 5614.43 0.513100 0.543465 0.544409 0.444528 -1932.191602 -1932.161237 -1932.160293 -1932.260173 3.349992D-04 MUNgauss RevisionA2.0 retrievium 12-Jan-2021 DUDE CC[C@H](C)N([C@H]1CCS(=O)(=O)C1)C(=O)COC(=O)CCNC(=O)c2ccc(cc2)[N+](=O)[O-] C09127717 RHF 6-31G(d) (6D,10F) C1 469.151887 |X|Y|Z| 172.178224 57.484383 32.602052 68.589507 20 6 7 8 16 16 2 1 1 |36.858105| |12.467832|36.858105| |7.407328|12.404205|36.858105| |6.992717|9.012876|17.658695|0.500000| |4.861786|7.487928|12.434844|0.250498|36.858105| |6.182197|7.610789|12.926585|0.256130|7.668913|53.358707| |5.016891|6.122931|7.563449|0.155778|6.214449|17.716367|36.858105| |5.113405|6.941033|7.716078|0.150595|7.018138|12.699339|17.709766|0.500000| |3.577745|4.207472|5.241547|0.119961|5.165459|10.172180|12.158101|0.247081|36.858105| |3.083837|3.377127|3.867302|0.093350|3.677049|7.108625|7.520467|0.165287|12.428632|36.858105| |3.376808|3.581024|3.738683|0.088996|3.399620|6.587152|7.252194|0.173975|7.297136|10.713718|388.023441| |3.173978|3.498787|3.526783|0.082839|3.380020|5.716042|6.167534|0.176368|6.222051|7.289318|93.948114|73.516695| |2.965464|2.985021|3.055699|0.075717|2.756570|5.199429|4.936289|0.120771|4.944905|7.110652|94.440753|13.614511|73.516695| |4.879632|5.096505|5.268463|0.120354|4.261407|10.340640|12.339379|0.249618|7.505729|7.344425|76.135214|12.991941|12.673047|36.858105| |5.060859|5.300733|7.598149|0.206536|5.419106|19.079013|7.903428|0.161769|6.278526|4.981314|31.004677|6.403100|6.571190|6.228397|36.858105| |4.081360|4.146520|5.288609|0.140761|4.244496|11.586604|7.116571|0.142356|6.603516|5.935048|34.650297|6.705391|7.571922|6.440888|15.871462|73.516695| |4.797785|4.764163|6.554008|0.225815|4.852284|10.495745|4.997419|0.117308|4.282282|3.587984|23.037863|4.992729|5.132781|4.259007|12.483157|14.275466|36.858105| |3.729210|3.574019|4.444748|0.141552|3.623658|7.157854|3.992055|0.094125|3.680802|3.313522|21.047001|4.499350|4.893256|3.661071|8.052461|13.129503|13.580261|73.516695| |3.242965|3.085799|3.686140|0.119947|3.139131|5.441371|3.167699|0.077830|2.965694|2.702578|17.456545|3.832764|4.117301|2.936622|5.280323|8.681355|8.196932|25.542461|36.858105| |3.277137|3.140244|3.725612|0.126272|3.214404|5.131650|2.963160|0.074788|2.741104|2.453013|16.052825|3.603387|3.751575|2.704062|4.629728|7.235672|7.261444|15.290845|16.009198|73.516695| |2.665414|2.524676|2.906674|0.090176|2.554608|4.348272|2.695772|0.066548|2.602710|2.473017|15.990593|3.501114|3.877734|2.585360|4.068090|7.305556|5.217904|14.466087|12.652274|14.116736|36.858105| |2.330465|2.211124|2.486234|0.077263|2.238577|3.571396|2.253348|0.056995|2.179671|2.071314|13.584073|3.037508|3.305024|2.162374|3.150559|5.536731|3.939932|9.194341|7.584242|12.099655|12.487731|36.858105| |2.019764|1.920218|2.125769|0.064505|1.940711|3.076899|2.001018|0.050806|1.964719|1.908267|12.551963|2.811322|3.101245|1.950794|2.665908|4.821166|3.133636|7.048444|5.013629|7.988180|7.726723|13.100775|53.358707| |1.952195|1.828165|1.984844|0.059615|1.798220|2.882727|1.899227|0.048314|1.850502|1.823840|12.209288|2.729625|3.060033|1.890437|2.472943|4.515265|2.832648|6.242919|4.189307|6.679761|5.988313|7.795361|19.178162|36.858105| |2.098881|1.928221|2.069144|0.062239|1.844140|3.008461|1.973935|0.050148|1.891386|1.867040|12.694494|2.826414|3.196481|1.990361|2.583643|4.698272|2.966589|6.522901|4.320828|6.859494|5.911168|6.899624|11.573044|15.862242|73.516695| |1.698988|1.604201|1.727568|0.051210|1.588138|2.503936|1.682649|0.043097|1.658788|1.653337|11.089355|2.496355|2.801941|1.683129|2.108194|3.881847|2.341153|4.982688|3.188985|5.193676|4.194635|5.017057|10.658897|12.645215|14.352246|36.858105| |1.602616|1.502197|1.593622|0.047024|1.463953|2.294301|1.553436|0.040054|1.520836|1.522079|10.362080|2.345214|2.634635|1.568883|1.903582|3.489451|2.091030|4.338443|2.723644|4.520744|3.383814|3.913579|7.135278|7.696305|12.014750|13.708542|36.858105| |1.439451|1.358498|1.435248|0.042033|1.331199|2.061835|1.412021|0.036591|1.392242|1.400962|9.549613|2.174447|2.436729|1.427851|1.691240|3.108275|1.829370|3.728531|2.296242|3.843121|2.765141|3.110026|5.402537|5.067109|8.090944|7.922326|13.790113|36.858105| |1.371937|1.308400|1.391277|0.040599|1.301992|2.004014|1.379558|0.035744|1.375759|1.387701|9.369707|2.136693|2.388009|1.387599|1.642690|3.034954|1.764540|3.593095|2.198561|3.669142|2.647094|2.947235|5.151992|4.480966|6.841904|6.937633|8.015727|13.773614|36.858105| |1.428059|1.371483|1.474670|0.043100|1.384318|2.134998|1.465339|0.037798|1.473269|1.483359|9.886879|2.246907|2.508442|1.462716|1.764939|3.276182|1.901942|3.921812|2.412839|3.986425|2.970867|3.320095|6.050229|5.004384|7.151829|7.916221|6.849132|7.869396|13.794032|36.858105| |1.586940|1.519637|1.647709|0.048525|1.535042|2.395364|1.624421|0.041634|1.627089|1.628068|10.789696|2.435417|2.723968|1.614633|2.009445|3.729222|2.200660|4.649183|2.923774|4.759667|3.781396|4.360349|8.873885|7.491215|9.461504|13.707961|7.921037|6.852027|8.018530|13.771411|36.858105| |1.243544|1.190820|1.259684|0.036550|1.186972|1.808327|1.255755|0.032707|1.256735|1.271988|8.618098|1.977839|2.201460|1.264906|1.466378|2.707504|1.558052|3.121852|1.884582|3.171522|2.206822|2.410345|4.011096|3.335231|5.306867|4.528760|5.133245|7.775942|13.042862|7.788644|5.135561|53.358707| |1.201044|1.145757|1.203301|0.034869|1.132306|1.721029|1.197585|0.031295|1.192474|1.207533|8.249120|1.898796|2.111852|1.211430|1.387328|2.552759|1.470740|2.922079|1.757257|2.975098|2.029144|2.206492|3.585717|3.004100|4.941699|3.907631|4.685043|7.090833|8.379556|5.429462|4.098719|21.742512|73.516695| |1.195534|1.152804|1.223582|0.035402|1.160511|1.757924|1.225756|0.031952|1.235931|1.252601|8.438074|1.940782|2.152694|1.230146|1.422353|2.632227|1.503279|3.001453|1.801790|3.032423|2.096846|2.269085|3.735383|2.993551|4.732339|3.908246|4.097470|5.423189|8.377841|7.103314|4.688207|21.727944|16.012976|73.516695| |17.534603|8.772390|6.693507|0.206486|4.532182|7.455963|4.242098|0.116673|3.210354|2.784089|20.899218|4.871347|4.686858|4.044103|4.907301|6.955339|5.208338|7.153225|3.603130|6.672207|2.890994|2.549055|2.956060|2.090861|4.019042|1.798704|1.694507|1.510961|1.432859|1.490832|1.666458|1.759015|2.218606|2.201384|0.500000| |17.565180|8.811283|5.436584|0.142280|4.054950|6.389168|4.179642|0.122111|3.114111|2.764087|22.115153|5.339679|4.952169|4.259616|3.965427|6.004231|3.779574|5.519468|2.775529|5.003208|2.350912|2.096220|2.510080|1.800283|3.445876|1.583617|1.508853|1.363525|1.297189|1.341250|1.478924|1.609287|2.039782|2.019460|0.302405|0.500000| |17.568107|8.744692|6.681753|0.171455|4.423745|9.252475|5.636422|0.149093|3.890161|3.443676|27.555318|6.193419|6.104367|6.031275|5.793878|8.495597|5.125232|7.227101|3.410342|5.899723|2.832704|2.421552|2.871025|2.053849|3.952809|1.782669|1.678901|1.503879|1.431866|1.491710|1.661880|1.761768|2.219937|2.209663|0.301401|0.302283|0.500000| |8.839760|17.542239|8.798484|0.175087|6.728194|9.351629|6.734732|0.242278|4.494284|3.624130|28.660234|7.312558|5.800117|5.727910|4.733169|6.980093|4.014608|5.612431|2.721694|4.837325|2.291348|2.011122|2.416147|1.700512|3.178856|1.508483|1.417621|1.290642|1.247179|1.305456|1.437060|1.552973|1.953942|1.968540|0.172813|0.214304|0.208173|0.500000| |8.882266|17.536348|8.948660|0.216122|7.144859|7.606336|4.694380|0.148903|3.549134|2.894240|21.475482|5.376852|4.566829|3.977346|4.264642|6.111135|4.104581|5.635220|2.842092|5.280974|2.340036|2.096406|2.481221|1.731424|3.232312|1.526184|1.433954|1.300949|1.253401|1.311008|1.447408|1.557468|1.960697|1.970613|0.212530|0.213131|0.172926|0.305363|0.500000| |4.580423|6.835432|8.828405|0.219249|17.563776|7.595957|4.662875|0.145684|3.998156|3.044185|20.498395|5.165279|4.278932|3.518352|4.347263|6.227352|4.219680|5.768682|2.924991|5.482622|2.391963|2.145486|2.531160|1.723260|3.139697|1.525803|1.412881|1.287056|1.256829|1.331645|1.472225|1.563082|1.952214|1.994845|0.122910|0.109754|0.110836|0.165319|0.214682|0.500000| |4.031769|5.463367|8.785445|0.213961|17.561540|9.614397|5.725209|0.163886|5.385423|3.769417|23.309647|5.682093|4.769409|3.943187|5.589617|7.911867|5.093147|6.857081|3.337257|6.041863|2.708009|2.359819|2.776450|1.866228|3.366016|1.647446|1.505328|1.368570|1.346328|1.442213|1.604397|1.667688|2.068160|2.136848|0.108069|0.094443|0.106136|0.138745|0.143916|0.301261|0.500000| |4.444076|6.767005|8.710917|0.174264|17.567411|9.162127|6.650135|0.239116|5.643732|3.941301|26.324406|6.861708|5.187610|4.483802|4.725174|6.997751|4.018746|5.611949|2.737297|4.897693|2.296458|2.020629|2.424884|1.665524|3.035418|1.486326|1.376983|1.260100|1.235357|1.310197|1.442622|1.541114|1.923539|1.972218|0.110320|0.107335|0.114815|0.198010|0.176910|0.302600|0.301284|0.500000| |3.283747|3.983605|4.798615|0.109297|5.239166|8.068406|8.775481|0.237850|17.602248|8.849776|44.226253|11.255526|7.680027|5.902195|4.844260|8.616250|3.622413|5.557825|2.611830|4.385658|2.308099|1.977420|2.440235|1.688722|3.055294|1.526773|1.406496|1.295666|1.283521|1.371142|1.503558|1.605434|1.993525|2.067805|0.081793|0.081218|0.095872|0.121515|0.096481|0.113957|0.150786|0.172870|0.500000| |3.389227|3.941657|5.214721|0.125423|5.245725|10.047849|8.671145|0.184112|17.663366|8.847948|38.316349|8.212432|7.319463|5.782574|7.031395|13.289690|4.829632|7.424703|3.317695|5.398167|2.884154|2.385022|2.902838|1.979652|3.564294|1.764745|1.600824|1.460340|1.448848|1.564543|1.739739|1.793359|2.211163|2.307971|0.087396|0.081060|0.101133|0.111003|0.094241|0.112811|0.165993|0.148142|0.302507|0.500000| |2.657245|2.917730|3.284659|0.080492|3.259600|5.627252|5.529864|0.134599|8.638986|17.616591|57.327547|12.082335|10.922803|5.348332|3.954249|8.085972|3.038908|5.075752|2.397586|3.906366|2.229884|1.899954|2.410341|1.693423|3.058670|1.553327|1.433467|1.329938|1.325142|1.416799|1.542600|1.663978|2.063157|2.150533|0.067318|0.067390|0.080630|0.087203|0.071351|0.076652|0.093725|0.098338|0.221638|0.193717|0.500000| |2.994829|3.165604|3.654167|0.091294|3.372230|6.821596|6.338789|0.136100|8.740140|17.631357|57.864167|9.681286|12.214650|6.583706|5.307079|12.579536|3.816973|6.538872|2.947468|4.639842|2.740529|2.251375|2.834372|1.992612|3.625243|1.800456|1.646902|1.509987|1.497143|1.607916|1.774611|1.858252|2.295776|2.388405|0.076561|0.074115|0.094292|0.091457|0.075533|0.078616|0.097397|0.096463|0.174669|0.221826|0.298224|0.500000| |4.783546|4.603644|4.863297|0.118110|3.825111|9.743222|8.677622|0.176067|6.234149|6.521944|57.834819|9.706633|12.294965|17.671196|6.986363|14.086197|4.705812|7.443254|3.268956|5.213951|2.895664|2.371067|2.907284|2.082386|3.932825|1.838324|1.708684|1.544278|1.494695|1.576843|1.752123|1.842982|2.302278|2.332479|0.114458|0.114435|0.173186|0.133490|0.101305|0.089438|0.100939|0.106677|0.134007|0.148861|0.133658|0.188337|0.500000| |5.466954|5.514643|5.033121|0.114986|4.048975|8.576906|8.641500|0.227126|5.563478|5.361916|57.385946|12.221631|10.907031|17.617740|5.056938|8.762207|3.786193|5.773762|2.687070|4.486575|2.370230|2.020694|2.486473|1.783312|3.358030|1.592957|1.498825|1.367180|1.322560|1.383978|1.520433|1.646557|2.070045|2.086644|0.119426|0.138634|0.189355|0.183773|0.118601|0.095859|0.100327|0.119702|0.134981|0.124852|0.119498|0.134426|0.298535|0.500000| |4.292964|4.572476|6.630393|0.243830|5.410241|9.289158|4.583611|0.112155|4.116038|3.346531|21.035870|4.697698|4.638472|3.730431|8.823602|11.055452|17.611973|16.580223|7.379123|13.314163|4.777258|3.816191|4.115428|2.675397|4.871257|2.235466|1.990945|1.754055|1.704758|1.845598|2.127228|2.057513|2.531981|2.606302|0.129825|0.096077|0.120178|0.106712|0.114585|0.132674|0.168146|0.118895|0.100127|0.132666|0.080629|0.096647|0.109111|0.093264|0.500000| |5.833338|5.301807|6.665204|0.247490|4.641789|9.380151|4.581666|0.112028|3.741149|3.197327|21.668611|4.770250|4.882294|4.088312|8.800379|10.934619|17.623784|16.617038|7.229992|12.716594|4.755987|3.785179|4.093387|2.775066|5.284922|2.286480|2.073706|1.809044|1.725403|1.837091|2.116055|2.076118|2.577730|2.600650|0.192056|0.123453|0.169605|0.118500|0.127063|0.116835|0.126937|0.106901|0.090193|0.111301|0.075924|0.092830|0.125059|0.105780|0.302657|0.500000| |2.708468|2.504785|2.818254|0.086013|2.436868|4.284762|2.697347|0.066252|2.572977|2.498675|16.473484|3.567474|4.066296|2.670257|4.006830|7.406615|4.879567|13.155755|9.016538|10.980629|17.586989|8.825535|9.473917|6.406119|12.536190|4.404257|3.620873|2.913318|2.735548|3.016643|3.823064|3.088080|3.732203|3.791969|0.081096|0.066748|0.081545|0.063599|0.063880|0.063131|0.070554|0.061573|0.062978|0.077757|0.062256|0.077652|0.084757|0.068206|0.117895|0.127983|0.500000| 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