Version2.0 2020-07-29T18:00:43Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 06-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1nc2c(=O)[nH]c(nc2n1[C@@H]3[C@@H](O[C@@H](O3)C(Cl)(Cl)Cl)[C@@H]([C@@H]([C@@H](CO)O)O)O)N C04896014 RHF 6-31G(d) (6D,7F) c1nc2c(=O)[nH]c(nc2n1[C@@H]3[C@@H](O[C@@H](O3)C(Cl)(Cl)Cl)[C@@H]([C@@H]([C@@H](CO)O)O)O)N C01[X(C13H16Cl3N5O7)] 126 C1 464 OC[C@H]([C@H]([C@H]([C@@H]1O[C@@H](O[C@@H]1n1cnc2c1nc(N)[nH]c2=O)C(Cl)(Cl)Cl)O)O)O OC[C@H]([C@H]([C@H]([C@@H]1O[C@@H](O[C@@H]1n1cnc2c1nc(N)[nH]c2=O)C(Cl)(Cl)Cl)O)O)O NC1=Nc2n(cnc2C(=O)N1)[C@H]3O[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O)CO)C(Cl)(Cl)Cl InChIKey=WSQOWJGIWNUSGJ-AHONYHSVSA-N InChI=1S/C13H16Cl3N5O7/c14-13(15,16)11-27-7(6(25)5(24)3(23)1-22)10(28-11)21-2-18-4-8(21)19-12(17)20-9(4)26/h2-3,5-7,10-11,22-25H,1H2,(H3,17,19,20,26)/t3-,5-,6-,7+,10+,11+/m1/s1 InChI=1/C13H16Cl3N5O7/c14-13(15,16)11-27-7(6(25)5(24)3(23)1-22)10(28-11)21-2-18-4-8(21)19-12(17)20-9(4)26/h2-3,5-7,10-11,22-25H,1H2,(H3,17,19,20,26)/t3-,5-,6-,7+,10+,11+/m1/s1/f/h20H,17H2 c1nc2c(=O)[nH]c(nc2n1[C@@H]3[C@@H](O[C@@H](O3)C(Cl)(Cl)Cl)[C@@H]([C@@H]([C@@H](CO)O)O)O)N C01[X(C13H16Cl3N5O7)] 126 C01 464 OC[C@H]([C@H]([C@H]([C@@H]1O[C@@H](O[C@@H]1n1cnc2c1nc(N)[nH]c2=O)C(Cl)(Cl)Cl)O)O)O OC[C@H]([C@H]([C@H]([C@@H]1O[C@@H](O[C@@H]1N1C=[N][C]2[C]1[N][C](N)NC2=O)C(Cl)(Cl)Cl)O)O)O N[C]1[N][C]2[C](N=CN2[C@H]3O[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O)CO)C(Cl)(Cl)Cl)C(=O)N1 InChIKey=WSQOWJGIWNUSGJ-AHONYHSVSA-N InChI=1S/C13H16Cl3N5O7/c14-13(15,16)11-27-7(6(25)5(24)3(23)1-22)10(28-11)21-2-18-4-8(21)19-12(17)20-9(4)26/h2-3,5-7,10-11,22-25H,1H2,(H3,17,19,20,26)/t3-,5-,6-,7+,10+,11+/m1/s1 InChI=1/C13H16Cl3N5O7/c14-13(15,16)11-27-7(6(25)5(24)3(23)1-22)10(28-11)21-2-18-4-8(21)19-12(17)20-9(4)26/h2-3,5-7,10-11,22-25H,1H2,(H3,17,19,20,26)/t3-,5-,6-,7+,10+,11+/m1/s1/f/h20H,17H2 3454.8600672323 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5649.15 5859.46 5871.10 5880.77 5933.46 0.350846 0.376434 0.377378 0.291777 -2675.939000 -2675.913412 -2675.912468 -2675.998070 2.871105D-04 MUNgauss RevisionA2.0 retrievium 29-Jul-2020 DUDE c1nc2c(=O)[nH]c(nc2n1[C@@H]3[C@@H](O[C@@H](O3)C(Cl)(Cl)Cl)[C@@H]([C@@H]([C@@H](CO)O)O)O)N C04896014 RHF 6-31G(d) (6D,10F) C1 459.011531 |X|Y|Z| 70.611765 88.325082 36.979224 61.325294 14 6 7 8 8 4 2 |36.858105| |14.927603|53.358707| |9.035190|18.806798|36.858105| |5.410549|10.128982|13.269189|36.858105| |4.435197|8.283328|7.945008|15.967533|73.516695| |4.366281|7.036198|8.165817|13.429018|15.032565|53.358707| |3.588834|5.723588|5.896892|9.346130|14.081699|25.984895|0.500000| |4.376163|6.385764|7.013124|7.694598|9.616696|19.119217|0.258969|36.858105| |5.431095|7.249043|7.758588|6.541357|8.269282|11.115408|0.164570|14.777058|53.358707| |8.705824|11.510200|13.971357|7.911984|9.518813|10.089475|0.148389|8.642349|19.101120|36.858105| |13.760174|11.690751|8.762323|5.393377|7.409463|6.617417|0.107689|5.438959|10.743829|13.996346|53.358707| |7.477818|7.194027|5.346979|3.931723|5.701106|5.208738|0.088768|4.500033|8.755859|7.695261|18.090390|36.858105| |5.738804|6.201186|4.996149|3.884307|5.585227|5.459608|0.093032|5.025502|10.271022|7.514447|12.850067|17.637631|0.500000| |5.499132|5.700866|4.162047|3.271757|4.910647|4.387557|0.077216|3.731586|6.703271|5.393435|10.098962|12.262144|0.244625|36.858105| |4.402826|4.890661|3.747255|3.081188|4.633266|4.304582|0.076583|3.780748|6.735938|4.895646|8.037913|8.807206|0.233925|17.590629|0.500000| |4.610227|4.838149|3.382253|2.733308|4.228696|3.621842|0.065108|2.988495|5.081947|4.079756|7.410744|8.198807|0.178455|13.473285|0.259241|73.516695| |4.718755|4.906282|3.398927|2.735538|4.235491|3.607790|0.064741|2.965651|5.041048|4.082688|7.504860|8.512922|0.192069|8.386797|0.183527|24.626651|36.858105| |3.918596|4.281221|3.071846|2.545778|3.952845|3.442232|0.062308|2.873186|4.834518|3.712840|6.352700|6.969349|0.186208|6.763303|0.172698|16.653760|17.533974|0.500000| |6.613987|6.370983|4.359468|3.327590|5.029965|4.302743|0.075403|3.537350|6.243633|5.416841|11.212076|13.620906|0.259678|8.195371|0.172076|15.305247|13.829121|0.260160|73.516695| |4.036452|4.343252|2.900067|2.387682|3.801262|3.091553|0.056394|2.456113|3.988341|3.262222|5.717038|5.326194|0.125796|5.317276|0.123001|14.064830|12.355741|0.248951|14.107644|36.858105| |3.018918|3.419936|2.344427|1.999228|3.225306|2.635394|0.048866|2.096156|3.323074|2.613062|4.313377|3.905513|0.098113|4.312274|0.108283|11.239726|7.094410|0.187888|8.608517|10.742127|448.794386| |3.563170|4.006411|2.700930|2.270660|3.652061|2.946779|0.054161|2.319658|3.687710|2.977146|4.966128|4.331778|0.110346|3.887462|0.095387|8.599157|7.089191|0.188895|11.211734|10.744595|52.932347|448.794386| |4.487154|4.788824|3.014520|2.458042|3.972400|3.078727|0.056241|2.370922|3.783069|3.224585|5.694372|4.696646|0.106477|4.751088|0.106445|10.999498|6.953789|0.144251|11.086848|10.815285|52.863489|52.881569|448.794386| |5.524838|5.940054|4.199722|3.328251|5.078331|4.334447|0.076968|3.524443|5.982378|5.011445|8.771206|7.229212|0.155866|12.486667|0.247709|14.131767|5.480591|0.125538|9.875044|4.275406|29.303191|25.755844|35.493369|36.858105| |5.759814|6.549041|4.884369|3.862619|5.775215|5.059551|0.088698|4.131185|7.032607|5.900084|9.426703|6.728849|0.154261|8.972284|0.212864|10.222086|4.489109|0.107637|8.649094|3.567003|24.541153|22.875174|29.559843|17.523290|0.500000| |3.825823|4.427655|3.188131|2.697372|4.239280|3.601161|0.065913|2.913113|4.690878|3.658622|5.809195|4.822222|0.116359|7.602191|0.201728|11.358467|4.412562|0.107886|7.270619|3.675314|28.017634|22.387006|29.919296|12.348108|0.247940|36.858105| |3.484915|3.999865|2.855482|2.428866|3.843802|3.253611|0.059891|2.637507|4.238743|3.276060|5.269154|4.605099|0.112269|7.321579|0.197370|13.198313|4.837072|0.119250|7.379024|4.082326|32.938104|24.010012|32.036267|8.814300|0.175916|17.616909|0.500000| |3.379557|4.066516|2.859349|2.478236|4.002841|3.246121|0.060391|2.532145|3.913624|3.096878|4.769465|3.673729|0.089658|4.927869|0.128088|8.057941|3.460930|0.085120|5.836448|3.120068|24.230508|19.581788|27.102336|7.415990|0.178670|12.451017|0.250473|36.858105| |3.556721|4.392369|3.086606|2.689665|4.364603|3.480371|0.064783|2.668878|4.069581|3.263261|4.910315|3.583340|0.087527|4.534878|0.116921|7.086829|3.177354|0.078159|5.593099|2.863780|21.585219|18.468884|25.310209|6.997387|0.192168|8.788341|0.175288|17.493540|0.500000| |2.675979|3.312015|2.377343|2.129361|3.485319|2.842535|0.053814|2.217757|3.345330|2.559177|3.802856|2.946384|0.074913|3.781144|0.104650|6.379571|2.856805|0.072988|4.759052|2.621607|21.288057|16.973310|22.076946|4.874282|0.125531|7.515801|0.187048|12.528220|0.248012|36.858105| |2.436912|3.071253|2.173588|1.970500|3.282165|2.597891|0.049624|1.985785|2.944179|2.276106|3.354812|2.533360|0.064415|3.089525|0.083682|5.324520|2.481465|0.063341|4.187436|2.353817|19.118662|15.534199|20.402608|3.885899|0.102142|5.124913|0.132102|8.157369|0.203814|13.533021|73.516695| |3.355915|3.977669|2.696177|2.317201|3.783064|2.981508|0.055523|2.296086|3.546338|2.867578|4.542042|3.514468|0.084210|4.552683|0.112714|8.234896|3.593848|0.086479|5.930191|3.435154|27.014203|21.036135|31.695867|6.294935|0.142847|8.115038|0.216294|13.556476|0.258140|7.982831|12.656782|73.516695| |3.351158|4.025601|3.042568|2.658493|4.161019|3.683707|0.068013|3.052990|4.851564|3.552456|5.278350|4.355677|0.113253|6.340397|0.203396|9.004689|3.781824|0.097995|6.357430|3.104564|24.049739|19.892494|24.200055|7.924054|0.211727|13.543894|0.265847|7.820358|0.185249|6.755132|8.118176|9.439325|73.516695| |6.443560|6.649423|4.247674|3.302456|5.155793|4.090879|0.072993|3.171711|5.212081|4.657821|8.493801|6.233663|0.130651|7.926262|0.159482|12.166183|5.276147|0.115611|9.844315|4.560875|29.903307|27.145571|43.656206|13.717390|0.265124|7.725167|0.181666|6.682256|0.185328|4.369852|6.735727|12.374888|9.321531|73.516695| |3.362578|4.781412|4.673442|5.196534|7.430404|11.219416|0.213191|13.975892|11.295373|5.468331|5.523120|3.677800|0.116555|3.221253|0.094209|4.709008|2.618095|0.072260|5.323276|2.190936|15.439009|16.747125|16.727854|3.025152|0.096305|2.629312|0.066967|2.297504|0.066572|2.070653|3.295837|3.684459|5.052087|4.782738|53.358707| |17.871518|12.397789|6.044805|4.198553|6.490052|4.777323|0.083105|3.533588|5.800597|5.953530|12.133783|6.687438|0.139612|5.371867|0.116285|8.756695|5.113247|0.113137|12.329314|4.659424|26.930139|32.009920|45.893568|5.471322|0.145580|3.859318|0.100119|3.475968|0.099801|2.723693|4.454754|6.438850|5.776498|12.793850|3.880043|0.500000| |2.576926|3.238029|2.376377|2.160078|3.530476|2.926790|0.055706|2.295709|3.427342|2.568883|3.720012|2.858034|0.074115|3.610925|0.103349|5.873307|2.672436|0.069309|4.522098|2.410034|19.378140|15.916279|19.909475|4.554862|0.124378|6.699712|0.159415|8.819762|0.215794|17.583991|16.432757|10.172000|13.039274|6.970293|2.953034|0.071327|0.500000| |2.518130|3.087372|2.218365|1.985247|3.244585|2.668311|0.050551|2.100040|3.183534|2.413088|3.614569|2.881623|0.073872|3.738040|0.105194|6.587589|2.930277|0.075811|4.739365|2.708077|22.815196|17.396259|22.272535|4.511818|0.112228|6.996588|0.203779|8.882581|0.174458|17.538257|16.416432|12.682928|11.365942|7.135069|2.690667|0.071716|0.300369|0.500000| |2.180053|2.766899|1.972827|1.808414|3.026424|2.402467|0.046204|1.837512|2.702570|2.065264|3.014577|2.286777|0.058918|2.750290|0.075634|4.785759|2.264791|0.058601|3.805800|2.161066|17.826399|14.453585|18.465440|3.322728|0.087992|4.287574|0.114346|5.989947|0.151379|9.771971|35.780327|9.661310|7.154492|5.708510|2.361253|0.062057|0.222713|0.231090|0.500000| |2.987339|3.635585|2.463395|2.155553|3.569124|2.767267|0.052033|2.105469|3.193994|2.568788|3.976218|3.012086|0.073458|3.719210|0.094108|6.713313|3.070738|0.075196|5.132494|3.003119|23.923846|18.990619|27.902332|4.881540|0.118292|5.983991|0.159840|9.880538|0.226172|7.707453|15.214265|35.653594|7.875284|9.652431|2.605743|0.089252|0.152697|0.185980|0.175052|0.500000| |3.429057|4.220562|3.252137|2.875253|4.486447|4.008347|0.074050|3.311591|5.184292|3.767609|5.387011|4.205592|0.110266|5.661089|0.175740|7.774487|3.425999|0.088635|6.010698|2.836551|21.494446|18.626280|22.523546|7.392856|0.233851|9.781397|0.189212|7.151787|0.195173|6.168902|7.851368|8.559620|35.693593|8.996221|4.183942|0.090253|0.199816|0.150376|0.107839|0.115260|0.500000| |5.055830|5.476031|3.521255|2.843495|4.535634|3.557802|0.064563|2.745381|4.407152|3.793246|6.603149|5.079867|0.111463|6.574335|0.140434|11.778670|5.026997|0.110986|8.666720|4.665420|32.077640|26.975293|47.004189|9.816424|0.192942|7.720250|0.197988|7.423349|0.189169|4.743320|7.419055|16.688667|8.866526|35.646429|3.246554|0.162069|0.112573|0.122915|0.097129|0.189467|0.129000|0.500000| |2.998047|4.342048|4.141114|4.853611|7.319889|10.303275|0.227413|9.384621|8.261026|4.520366|4.727287|3.147816|0.097969|2.772585|0.080198|4.165717|2.339450|0.064757|4.723613|1.998612|14.171461|15.510073|15.344210|2.628022|0.082325|2.316741|0.059511|2.062756|0.059809|1.877826|3.025933|3.342831|4.408888|4.247571|26.033259|0.071565|0.054530|0.049890|0.044474|0.048661|0.074032|0.059504|0.500000| 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