Version2.1 2020-12-17T02:21:08Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 08-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cn1c(nnc1SCC(=O)NN2C(=O)C3(CCCCC3)NC2=O)[C@@H]4COc5ccccc5O4 C09126382 RHF 6-31G(d) (6D,7F) Cn1c(nnc1SCC(=O)NN2C(=O)C3(CCCCC3)NC2=O)[C@@H]4COc5ccccc5O4 C01[X(C21H24N6O5S1)] 165 C1 547 O=C(NN1C(=O)NC2(C1=O)CCCCC2)CSc1nnc(n1C)[C@@H]1COc2c(O1)cccc2 O=C(NN1C(=O)NC2(C1=O)CCCCC2)CSc1nnc(n1C)[C@@H]1COc2c(O1)cccc2 Cn1c(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nnc1[C@@H]4COc5ccccc5O4 InChIKey=KNJJSZKXSFRHGI-HNNXBMFYSA-N InChI=1S/C21H24N6O5S/c1-26-17(15-11-31-13-7-3-4-8-14(13)32-15)23-24-20(26)33-12-16(28)25-27-18(29)21(22-19(27)30)9-5-2-6-10-21/h3-4,7-8,15H,2,5-6,9-12H2,1H3,(H,22,30)(H,25,28)/t15-/m0/s1 InChI=1/C21H24N6O5S/c1-26-17(15-11-31-13-7-3-4-8-14(13)32-15)23-24-20(26)33-12-16(28)25-27-18(29)21(22-19(27)30)9-5-2-6-10-21/h3-4,7-8,15H,2,5-6,9-12H2,1H3,(H,22,30)(H,25,28)/t15-/m0/s1/f/h22,25H Cn1c(nnc1SCC(=O)NN2C(=O)C3(CCCCC3)NC2=O)[C@@H]4COc5ccccc5O4 C01[X(C21H24N6O5S1)] 165 C01 547 O=C(NN1C(=O)NC2(C1=O)CCCCC2)CSc1nnc(n1C)[C@@H]1COc2c(O1)cccc2 O=C(NN1C(=O)NC2(C1=O)CCCCC2)CS[C]1[N][N][C](N1C)[C@@H]1CO[C]2[C]([CH][CH][CH][CH]2)O1 CN1[C]([N][N][C]1[C@@H]2CO[C]3[CH][CH][CH][CH][C]3O2)SCC(=O)NN4C(=O)NC5(CCCCC5)C4=O InChIKey=KNJJSZKXSFRHGI-HNNXBMFYSA-N InChI=1S/C21H24N6O5S/c1-26-17(15-11-31-13-7-3-4-8-14(13)32-15)23-24-20(26)33-12-16(28)25-27-18(29)21(22-19(27)30)9-5-2-6-10-21/h3-4,7-8,15H,2,5-6,9-12H2,1H3,(H,22,30)(H,25,28)/t15-/m0/s1 InChI=1/C21H24N6O5S/c1-26-17(15-11-31-13-7-3-4-8-14(13)32-15)23-24-20(26)33-12-16(28)25-27-18(29)21(22-19(27)30)9-5-2-6-10-21/h3-4,7-8,15H,2,5-6,9-12H2,1H3,(H,22,30)(H,25,28)/t15-/m0/s1/f/h22,25H 3359.3893455106 -1907.7388803 1-A 34044.1732 124 423 547 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MUNgauss RevisionA2.0 retrievium 17-Dec-2020 DUDE Cn1c(nnc1SCC(=O)NN2C(=O)C3(CCCCC3)NC2=O)[C@@H]4COc5ccccc5O4 C09126382 RHF 6-31G(d) (6D,10F) C1 472.152890 |X|Y|Z| 28.179295 35.954922 178.766162
56.579347 29 6 7 8 16 20 6 2 1
|36.858105| |13.108674|53.358707| |7.471648|19.011130|36.858105| |5.308091|11.929873|14.884349|53.358707| |5.319100|11.899854|8.911540|19.032184|53.358707| |7.573958|19.118966|8.929257|12.178714|20.177008|36.858105| |5.988737|9.496720|4.967534|6.732707|9.502383|10.841640|388.023441| |3.946203|6.482732|4.037193|6.143643|9.063889|7.113986|74.776756|36.858105| |3.230110|4.887161|3.091990|4.526347|5.932409|4.694679|49.861602|12.595831|36.858105| |3.219631|4.620826|2.863849|4.036589|5.077047|4.214305|47.004280|7.948266|16.003289|73.516695| |2.668945|4.052424|2.687572|4.015906|5.077663|3.750348|34.067020|7.917873|13.889936|15.068150|53.358707| |2.312792|3.404534|2.273163|3.328315|4.029139|3.010224|26.788459|5.199453|8.137549|12.692921|19.125396|53.358707| |2.130942|3.080015|2.061260|2.978435|3.525034|2.655517|23.307846|4.150667|5.930219|10.413472|10.778011|18.817351|36.858105| |2.136208|3.087976|2.071878|2.991389|3.524333|2.650667|22.966821|4.007289|5.381389|9.338898|9.117832|11.318881|16.088516|73.516695| |1.901521|2.701030|1.816095|2.593169|3.001829|2.272081|19.589890|3.282520|4.392746|8.218117|7.145538|11.152871|12.485704|13.931959|36.858105| |1.902672|2.642777|1.757218|2.464958|2.827560|2.186650|19.108836|3.008884|3.946507|7.989245|5.744291|7.664506|7.618632|11.088999|12.373209|36.858105| |1.686493|2.323278|1.559044|2.175411|2.453184|1.888726|16.063035|2.467685|3.068245|6.080452|4.412464|5.572344|4.916786|7.558144|7.490867|12.439032|36.858105| |1.519909|2.108703|1.434104|2.012844|2.250379|1.707516|14.151908|2.197118|2.657225|5.052071|3.933988|4.900570|4.370398|6.994439|6.411897|7.525074|12.442221|36.858105| |1.518819|2.137035|1.464897|2.079748|2.333969|1.746416|14.337731|2.295720|2.779967|5.106738|4.303982|5.529529|4.902968|7.561504|7.504305|6.443580|7.533977|12.441649|36.858105| |1.670528|2.377101|1.625188|2.327781|2.648511|1.973191|16.373136|2.710752|3.381157|6.086099|5.507815|7.547799|7.560858|11.096626|12.405251|7.524628|6.439156|7.524301|12.441085|36.858105| |1.933999|2.761101|1.858988|2.664051|3.093403|2.332805|20.078250|3.412117|4.561396|8.398484|7.445082|11.833779|8.272712|9.782381|13.042941|7.637384|6.095106|5.125633|6.113093|7.660374|53.358707| |2.168955|3.151201|2.111362|3.061538|3.636149|2.729492|23.903482|4.331865|6.133166|10.580586|10.761134|18.519753|8.234262|9.810642|8.089024|5.630822|4.427718|3.797641|4.339106|5.446025|19.200792|36.858105| |2.230539|3.260325|2.191341|3.187227|3.786152|2.828014|24.411634|4.408445|5.790774|9.735558|9.237636|11.291232|5.532214|7.475958|5.425767|4.306591|3.656575|3.179522|3.557566|4.143907|11.281463|16.023867|73.516695| |6.044007|10.215559|12.732011|10.550780|7.224654|5.303349|25.927474|3.066713|2.492631|4.189458|3.020772|2.625797|1.776811|3.181907|1.591552|1.551413|1.395591|1.292371|1.314744|1.442237|2.210754|1.813542|3.337794|36.858105| |5.993325|9.041384|8.947856|8.263631|6.244387|4.754088|24.538784|2.873273|2.379090|4.042410|2.885409|2.525606|1.731503|3.128917|1.551227|1.523523|1.370688|1.270733|1.286148|1.409586|2.133041|1.734481|3.158596|17.517508|0.500000| |4.107634|6.805980|7.608734|9.207645|6.223508|4.156024|21.430673|2.722116|2.243111|3.726409|2.796870|2.445843|1.656636|2.967244|1.489093|1.438117|1.301306|1.217297|1.247184|1.365803|2.071569|1.693847|3.121944|12.525391|0.248234|36.858105| |3.492446|5.285235|5.125791|6.167328|4.679450|3.258434|17.954272|2.282422|1.938482|3.266907|2.435537|2.165822|1.482477|2.658022|1.347149|1.309864|1.195745|1.122435|1.145156|1.243980|1.868917|1.510655|2.775633|8.007837|0.204436|13.551379|73.516695| |3.543526|5.066383|4.608484|5.327325|4.235126|3.064999|17.334745|2.163362|1.859763|3.174081|2.321851|2.081899|1.425452|2.541389|1.306596|1.278906|1.173790|1.097785|1.114740|1.203360|1.819965|1.466408|2.705283|7.048877|0.180434|8.175113|24.975206|36.858105| |2.877268|4.006227|3.452236|4.162566|3.458701|2.509355|14.771846|1.871051|1.640114|2.816252|2.067448|1.875464|1.291970|2.302195|1.194280|1.171928|1.083833|1.017842|1.032032|1.107030|1.662425|1.328762|2.448020|4.669707|0.126114|5.302956|14.335668|13.753808|36.858105| |2.723949|3.667034|3.024242|3.636380|3.119391|2.307339|13.942606|1.755060|1.557414|2.699963|1.959414|1.791577|1.236190|2.194188|1.151501|1.135985|1.056372|0.990135|1.000059|1.066623|1.606861|1.279053|2.361144|3.877620|0.105138|4.043310|9.335783|7.945004|13.781968|36.858105| |3.047826|3.980350|3.193704|3.749771|3.258851|2.464928|14.987575|1.851333|1.643416|2.869305|2.047362|1.872328|1.287948|2.276534|1.202154|1.190923|1.107360|1.031748|1.038742|1.106557|1.683520|1.342541|2.487296|4.031644|0.107786|3.883658|8.203939|6.871714|7.938175|13.726898|36.858105| |3.878260|5.012771|4.039353|4.531039|3.880883|2.983830|17.681399|2.132236|1.864012|3.249864|2.292761|2.077011|1.419737|2.506521|1.316648|1.303505|1.203670|1.115122|1.122994|1.202504|1.847265|1.484530|2.757564|5.283449|0.136213|4.673953|9.282331|7.930318|6.876965|7.943591|13.780367|36.858105| |4.367695|6.007602|5.284013|5.699002|4.602063|3.465599|19.474884|2.350799|2.010940|3.458884|2.471291|2.210885|1.506132|2.671463|1.381688|1.358660|1.244761|1.155142|1.168798|1.261289|1.932951|1.563689|2.898281|8.134204|0.195520|7.048408|14.170669|13.736842|7.947095|6.887777|7.953524|13.765202|36.858105| |6.068578|8.741766|8.095282|7.618039|5.940298|4.598458|24.214595|2.820466|2.347630|4.015671|2.834221|2.498150|1.687634|2.991327|1.532755|1.504186|1.364812|1.258679|1.274815|1.385846|2.147055|1.755072|3.258847|13.504824|0.259680|7.955589|12.115402|7.950615|5.215422|4.612889|5.247750|8.060485|13.964420|73.516695| |17.604565|12.408813|5.911754|6.240648|6.499416|6.661913|42.879507|3.920499|3.292761|5.939388|3.681747|3.203940|2.204231|3.979195|1.956088|1.978310|1.742273|1.566492|1.554888|1.715299|2.667233|2.179164|3.918630|4.948420|0.146010|3.583089|5.545072|3.111791|2.592787|2.457115|2.700530|3.304214|3.661669|8.377255|0.500000| |17.612437|12.424628|5.873625|6.224690|6.520435|6.731395|43.816860|3.976182|3.331452|6.035730|3.698004|3.233859|2.171111|3.813863|1.958152|1.969933|1.752541|1.565295|1.558933|1.705510|2.742603|2.266062|4.188267|4.876096|0.129014|3.560870|5.488418|3.204091|2.667052|2.587011|2.947903|3.729477|3.983792|9.422655|0.299673|0.500000| |17.698206|12.522903|7.124808|6.645095|6.124634|5.673609|31.962073|3.267024|2.739448|4.843931|3.172248|2.789773|1.903481|3.397283|1.717134|1.719071|1.541736|1.400315|1.398826|1.526850|2.376163|1.937817|3.546185|7.014409|0.202697|4.502226|7.040963|4.170296|3.321933|3.154710|3.597434|4.761243|5.410987|13.721757|0.299833|0.301866|0.500000| |3.731241|6.282748|4.097124|6.487437|9.654422|6.778724|56.369365|17.625050|8.878548|10.849719|9.834286|6.531450|4.014287|7.228916|3.114357|2.830334|2.327144|2.113859|2.223020|2.647912|4.271916|3.860786|6.777523|3.111851|0.081819|2.809857|4.160504|2.176731|1.879774|1.743932|1.817265|2.080527|2.323723|4.927724|0.104643|0.100092|0.087415|0.500000| |3.729072|6.248637|4.063697|6.392397|9.408572|6.694268|56.408441|17.604859|8.911656|11.064295|9.509371|6.571641|3.748734|6.255554|3.077741|2.777569|2.333539|2.095543|2.214447|2.581790|4.522792|4.293633|8.273613|3.090676|0.078468|2.794698|4.136504|2.209255|1.909658|1.791250|1.890370|2.178467|2.402019|5.116730|0.098812|0.106063|0.087560|0.302912|0.500000| |2.583034|4.009837|2.730003|4.186869|5.299803|3.725828|31.374210|7.470094|9.214716|10.842766|26.055185|12.956846|6.169572|9.758371|4.449409|3.564668|2.863294|2.629128|2.927271|3.688856|6.452323|6.623573|11.082826|2.250976|0.059231|2.117215|3.258054|1.734055|1.542564|1.454205|1.511142|1.689134|1.832103|3.727917|0.071738|0.072404|0.063248|0.205176|0.205184|0.500000| |2.085751|2.874117|1.883964|2.624211|3.033086|2.385893|21.492286|3.318004|4.473291|9.735747|6.119369|7.876921|6.993931|10.194606|8.831441|17.555680|8.775153|5.477567|4.833540|5.494423|9.680393|5.874443|8.201916|1.652974|0.045037|1.517028|2.449349|1.350267|1.232711|1.197132|1.261971|1.388791|1.445238|2.861748|0.060373|0.060576|0.051905|0.084519|0.084179|0.102690|0.500000| |1.883341|2.609859|1.737546|2.432510|2.779222|2.149547|18.653946|2.904011|3.727686|7.458045|5.382052|6.784369|7.138397|12.202805|8.919601|17.555104|8.841654|6.793818|5.688795|6.839757|7.644559|4.581391|6.439065|1.538574|0.042263|1.426073|2.313745|1.266762|1.161326|1.123282|1.174081|1.283209|1.340901|2.635770|0.054946|0.053634|0.047348|0.077537|0.073339|0.093541|0.302824|0.500000| |1.682977|2.318811|1.556988|2.172467|2.448148|1.884015|15.995274|2.456830|3.041770|6.020279|4.353236|5.489136|4.494364|6.701448|6.701284|8.810773|17.493953|8.835792|6.745780|5.621374|9.004191|4.695880|7.091429|1.394118|0.037842|1.300791|2.124697|1.177244|1.087780|1.063016|1.117203|1.214598|1.251878|2.438881|0.047891|0.048952|0.042773|0.063544|0.065542|0.079080|0.213325|0.173315|0.500000| |1.663406|2.264788|1.514830|2.095295|2.347444|1.821914|15.480526|2.312682|2.823451|5.677931|3.935546|4.750937|4.103052|6.629588|5.483193|8.868520|17.552592|8.807780|5.489138|4.839314|6.333963|3.683363|5.610299|1.363778|0.037377|1.266984|2.079083|1.151973|1.066025|1.042159|1.094283|1.187743|1.223457|2.378961|0.047984|0.048074|0.042353|0.060632|0.060446|0.071186|0.211838|0.215119|0.304675|0.500000| |1.419707|1.961172|1.338810|1.872774|2.076811|1.574686|12.912187|1.979057|2.346304|4.449198|3.428047|4.151833|3.529875|5.717213|4.817017|5.487034|8.817714|17.543534|8.817643|5.486813|5.786944|3.274734|5.059408|1.214786|0.033179|1.147073|1.889160|1.042647|0.970676|0.947241|0.987139|1.062976|1.096390|2.113339|0.040514|0.040694|0.036535|0.052833|0.052897|0.064496|0.122943|0.139385|0.215158|0.211062|0.500000| |1.497792|2.074438|1.412236|1.979176|2.206326|1.674380|13.821354|2.131660|2.554674|4.844550|3.762477|4.579502|4.199807|7.125373|5.640539|6.780356|8.859204|17.506912|8.856579|6.781570|5.864403|3.380081|5.055323|1.275750|0.035014|1.201808|1.973550|1.083416|1.005121|0.976314|1.015032|1.095718|1.136938|2.199904|0.043146|0.042584|0.038388|0.057633|0.055948|0.069937|0.139169|0.200010|0.173733|0.215207|0.303359|0.500000| |1.508597|2.125151|1.458995|2.073265|2.324840|1.736461|14.215027|2.280185|2.749033|5.032827|4.249336|5.456542|4.492422|6.714438|6.732003|5.636853|6.753488|8.832171|17.501774|8.831410|9.067277|4.594738|6.863833|1.309831|0.035427|1.244380|2.030865|1.114926|1.032976|1.002941|1.043461|1.127899|1.171048|2.268986|0.042599|0.043245|0.038633|0.060697|0.062003|0.081054|0.126195|0.131249|0.197332|0.138775|0.214771|0.173658|0.500000| |1.413062|1.990708|1.375201|1.954803|2.176155|1.617429|13.067340|2.082937|2.462306|4.461015|3.804777|4.703707|4.086635|6.628489|5.488625|4.839599|5.489750|8.811095|17.550169|8.863343|6.350834|3.596067|5.419091|1.241753|0.033800|1.184930|1.941110|1.061204|0.985740|0.954611|0.987967|1.063785|1.107342|2.137034|0.040161|0.040094|0.036351|0.056685|0.056030|0.073348|0.106600|0.127453|0.138749|0.123151|0.211294|0.215084|0.304305|0.500000| |1.652264|2.347040|1.606486|2.297133|2.604480|1.941002|16.027520|2.626912|3.229539|5.809849|5.180970|6.700242|7.087337|12.210337|8.924461|6.831716|5.681869|6.787076|8.832711|17.552655|7.654996|4.476957|6.259151|1.429303|0.039033|1.353715|2.195874|1.191404|1.096504|1.054418|1.091016|1.184161|1.244746|2.428751|0.047480|0.046509|0.042008|0.072544|0.068505|0.096520|0.140384|0.203331|0.130929|0.127405|0.139300|0.199846|0.173425|0.214733|0.500000| |1.646116|2.367729|1.633674|2.362572|2.687868|1.974087|16.124240|2.728077|3.343395|5.797554|5.655913|7.658902|6.905959|10.182491|8.847942|5.493902|4.833857|5.482647|8.797662|17.555651|9.732849|5.534071|7.632640|1.448236|0.039151|1.381691|2.231936|1.210172|1.113067|1.069520|1.106290|1.201191|1.263831|2.466811|0.046640|0.046545|0.041881|0.074686|0.073316|0.109398|0.123532|0.140409|0.126005|0.106627|0.123077|0.139240|0.214381|0.212200|0.302386|0.500000| |1.833139|2.593111|1.749819|2.489809|2.856669|2.161269|18.391552|3.020562|3.870799|7.262013|5.960450|8.302260|5.841717|7.699142|8.741811|6.743653|6.392916|5.279980|6.100134|6.394018|26.084795|9.398691|13.048555|1.542289|0.041311|1.446917|2.333995|1.285688|1.179640|1.145796|1.202909|1.315641|1.367459|2.685922|0.051377|0.053395|0.046243|0.076842|0.082905|0.108760|0.178209|0.137497|0.219708|0.134845|0.127022|0.117844|0.204671|0.128789|0.133373|0.164865|0.500000| |3.808896|6.397520|6.917149|9.290619|6.328717|4.093096|21.227313|2.759697|2.267257|3.740670|2.843768|2.484916|1.666864|2.960399|1.502743|1.442078|1.307761|1.223867|1.259723|1.378154|2.110107|1.734601|3.228905|8.878638|0.174579|17.593351|16.501429|7.024543|4.913322|3.885707|3.780624|4.520978|6.437254|12.807410|0.091182|0.095403|0.112716|0.078319|0.080705|0.060304|0.042235|0.039485|0.036485|0.035239|0.032069|0.033420|0.035077|0.033228|0.037739|0.038892|0.041022|0.500000| |3.758792|6.329657|6.859559|9.377709|6.347160|4.073642|21.118244|2.753880|2.263968|3.726036|2.851870|2.483074|1.688744|3.048286|1.507250|1.449000|1.306416|1.227719|1.261932|1.388775|2.083156|1.702076|3.114326|8.812849|0.213007|17.682748|16.871576|5.928112|4.365413|3.409054|3.231295|3.731067|5.116253|10.151089|0.094620|0.090005|0.110477|0.080953|0.077836|0.060330|0.042252|0.040095|0.036121|0.035263|0.032061|0.033777|0.034853|0.033386|0.038400|0.039127|0.040224|0.300462|0.500000| |2.560078|3.609625|3.111342|3.867639|3.230400|2.311100|13.707005|1.764637|1.553857|2.659379|1.975934|1.796615|1.241855|2.219061|1.148128|1.123934|1.040853|0.982113|0.997779|1.070086|1.593950|1.270406|2.333544|4.063177|0.111519|4.855694|13.206392|8.995926|17.733658|8.863240|5.630155|4.955695|5.669406|7.509184|0.065189|0.065844|0.080344|0.049643|0.049980|0.041093|0.032696|0.031002|0.028971|0.028415|0.026031|0.026984|0.027711|0.026553|0.029499|0.029946|0.031398|0.125088|0.117752|0.500000| |2.369195|3.184172|2.588453|3.175579|2.768413|2.041953|12.555472|1.597483|1.431826|2.487514|1.813134|1.668377|1.155679|2.051700|1.081423|1.067860|0.997517|0.937985|0.946867|1.006229|1.507628|1.194140|2.200954|3.197364|0.087662|3.362703|7.542795|5.653952|8.943753|17.725766|8.898210|5.647110|4.960333|6.507273|0.060275|0.063000|0.074875|0.044144|0.045252|0.037380|0.031168|0.029349|0.027885|0.027366|0.024988|0.025707|0.026383|0.025167|0.027647|0.028031|0.029930|0.090637|0.081583|0.213631|0.500000| |2.775353|3.567250|2.783060|3.312694|2.947192|2.245124|13.989424|1.732299|1.556279|2.735812|1.941997|1.789148|1.233842|2.175665|1.159187|1.152799|1.077501|1.003555|1.007519|1.068056|1.625353|1.290259|2.391617|3.353508|0.090430|3.201616|6.509403|4.952092|5.644355|8.894502|17.726911|8.940852|5.657043|7.539668|0.069106|0.076108|0.089524|0.046980|0.049099|0.039687|0.033941|0.031529|0.030252|0.029649|0.026748|0.027402|0.028152|0.026625|0.029219|0.029608|0.032390|0.087598|0.076101|0.123705|0.214080|0.500000| |4.219502|5.213217|3.978951|4.433296|3.912954|3.090326|18.680723|2.211090|1.941913|3.416742|2.366703|2.148522|1.465450|2.575947|1.363294|1.355980|1.252813|1.154038|1.158238|1.238012|1.919167|1.543543|2.876165|4.835536|0.124542|4.063280|7.515626|5.660503|4.955335|5.632733|8.866052|17.729287|8.988178|13.208197|0.098155|0.117347|0.144482|0.059108|0.062711|0.048126|0.040348|0.036966|0.035209|0.034404|0.030569|0.031429|0.032365|0.030377|0.033779|0.034246|0.038062|0.110968|0.092571|0.107596|0.123755|0.213670|0.500000|
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