Version2.0 2020-02-01T03:54:36Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 20-Oct-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)OC[C@@H](O2)C(=O)NCCn3c4c(cn3)c(ncn4)N5CCN(CC5)c6ncccn6 C11666055 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)OC[C@@H](O2)C(=O)NCCn3c4c(cn3)c(ncn4)N5CCN(CC5)c6ncccn6 C01[X(C24H25N9O3)] 177 C1 590 O=C([C@H]1COc2c(O1)cccc2)NCCn1ncc2c1ncnc2N1CCN(CC1)c1ncccn1 O=C([C@H]1COc2c(O1)cccc2)NCCn1ncc2c1ncnc2N1CCN(CC1)c1ncccn1 O=C(NCCn1ncc2c(ncnc12)N3CCN(CC3)c4ncccn4)[C@H]5COc6ccccc6O5 InChIKey=RSLLECABWNPETB-HXUWFJFHSA-N InChI=1S/C24H25N9O3/c34-23(20-15-35-18-4-1-2-5-19(18)36-20)25-8-9-33-22-17(14-30-33)21(28-16-29-22)31-10-12-32(13-11-31)24-26-6-3-7-27-24/h1-7,14,16,20H,8-13,15H2,(H,25,34)/t20-/m1/s1 InChI=1/C24H25N9O3/c34-23(20-15-35-18-4-1-2-5-19(18)36-20)25-8-9-33-22-17(14-30-33)21(28-16-29-22)31-10-12-32(13-11-31)24-26-6-3-7-27-24/h1-7,14,16,20H,8-13,15H2,(H,25,34)/t20-/m1/s1/f/h25H c1ccc2c(c1)OC[C@@H](O2)C(=O)NCCn3c4c(cn3)c(ncn4)N5CCN(CC5)c6ncccn6 C01[X(C24H25N9O3)] 177 C01 590 O=C([C@H]1COc2c(O1)cccc2)NCCn1ncc2c1ncnc2N1CCN(CC1)c1ncccn1 O=C([C@H]1COc2c(O1)cccc2)NCCn1ncc2c1ncnc2N1CCN(CC1)c1ncccn1 O=C(NCCn1ncc2c(ncnc12)N3CCN(CC3)c4ncccn4)[C@H]5COc6ccccc6O5 InChIKey=RSLLECABWNPETB-HXUWFJFHSA-N InChI=1S/C24H25N9O3/c34-23(20-15-35-18-4-1-2-5-19(18)36-20)25-8-9-33-22-17(14-30-33)21(28-16-29-22)31-10-12-32(13-11-31)24-26-6-3-7-27-24/h1-7,14,16,20H,8-13,15H2,(H,25,34)/t20-/m1/s1 InChI=1/C24H25N9O3/c34-23(20-15-35-18-4-1-2-5-19(18)36-20)25-8-9-33-22-17(14-30-33)21(28-16-29-22)31-10-12-32(13-11-31)24-26-6-3-7-27-24/h1-7,14,16,20H,8-13,15H2,(H,25,34)/t20-/m1/s1/f/h25H 3440.8197104589 -1638.0371347 1-A 41777.7206 128 462 590 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1797.22 1809.52 1824.46 1829.97 1857.51 1899.59 1906.48 1921.91 1934.41 1949.99 1963.99 1981.54 1998.26 2009.23 2020.95 2021.37 2051.35 2055.10 2072.36 2080.24 2100.44 2106.66 2112.17 2124.23 2147.58 2158.07 2169.63 2177.39 2202.80 2216.98 2223.83 2247.74 2263.07 2271.48 2282.17 2332.73 2347.13 2347.53 2349.18 2358.87 2363.99 2367.36 2370.49 2374.41 2381.26 2395.13 2402.49 2418.06 2474.15 2494.56 2547.72 2554.28 2564.70 2588.64 2610.24 2615.24 2797.40 4563.35 4573.55 4586.95 4595.51 4635.65 4663.87 4680.03 4701.88 4774.25 4811.64 4831.93 4834.56 4835.22 4835.38 4838.40 4842.77 4844.87 4859.48 4864.14 4870.07 4880.22 4890.40 4917.16 4979.85 5611.00 0.530497 0.558225 0.559169 0.464626 -1637.506637 -1637.478909 -1637.477965 -1637.572509 3.171021D-04 MUNgauss RevisionA2.0 retrievium 01-Feb-2020 DUDE c1ccc2c(c1)OC[C@@H](O2)C(=O)NCCn3c4c(cn3)c(ncn4)N5CCN(CC5)c6ncccn6 C11666055 RHF 6-31G(d) (6D,10F) C1 487.208036 |X|Y|Z| 198.602365 43.759599 20.491302 56.261214 35 6 7 8 24 9 2 |36.858105| 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|2.343099|2.539405|3.099417|3.532861|3.056001|2.514471|5.623640|3.989259|5.001398|0.120543|8.352664|7.789055|12.047518|17.901610|36.858105| |2.121097|2.298527|2.756708|3.059357|2.674580|2.249889|4.893084|3.318871|4.174059|0.109627|6.954765|5.877848|9.946920|10.513578|12.456433|36.858105| |1.842554|1.983575|2.316904|2.509952|2.241472|1.935257|4.092460|2.706416|3.200843|0.084618|5.431631|4.177114|7.407469|6.944750|7.754377|13.178326|53.358707| |1.664778|1.766716|2.025372|2.195041|2.008497|1.755164|3.713777|2.431321|2.782695|0.074829|4.629943|3.531809|6.604983|5.414548|5.432882|7.590243|19.372350|36.858105| |1.521826|1.616645|1.831181|1.950389|1.790597|1.588215|3.277450|2.107839|2.363348|0.063333|4.026441|2.883350|5.283061|4.429015|4.254921|5.255792|11.755824|13.637032|36.858105| |1.585924|1.705501|1.943605|2.044236|1.847700|1.639267|3.330241|2.135180|2.415531|0.063896|4.232542|2.926159|5.156869|4.695141|4.580048|5.455666|12.205750|8.598289|13.283121|36.858105| |1.773176|1.926305|2.235878|2.363591|2.096976|1.834961|3.759610|2.440568|2.838364|0.074303|5.015827|3.528750|6.044720|5.981587|6.249386|7.855891|19.187890|8.586696|8.481455|14.805050|53.358707| |1.382789|1.454608|1.625828|1.729580|1.612716|1.444937|2.969418|1.889544|2.075038|0.056137|3.508956|2.474428|4.616967|3.661629|3.334282|3.921030|7.377615|8.002085|13.395372|7.059395|7.078126|36.858105| |1.371080|1.430260|1.593809|1.711082|1.612610|1.443556|3.002948|1.913774|2.087135|0.057011|3.464624|2.489648|4.768456|3.573985|3.185314|3.741911|6.542225|7.220979|8.090870|5.042088|5.762878|14.354527|53.358707| |1.478594|1.539081|1.727317|1.878440|1.771700|1.569976|3.332013|2.148917|2.366385|0.065055|3.849116|2.882680|5.666088|4.070610|3.644932|4.426033|7.473020|8.722094|7.182291|4.739702|5.936179|8.294269|19.527594|36.858105| |1.639374|1.718109|1.956755|2.147242|1.999351|1.746445|3.760871|2.466796|2.790743|0.076426|4.500900|3.534152|6.970623|5.075839|4.751503|6.297734|10.893659|14.283788|7.808734|5.407134|7.399440|6.787825|10.927371|14.610414|53.358707| |1.272882|1.337765|1.481224|1.559687|1.459771|1.321665|2.671731|1.679019|1.822858|0.049314|3.119396|2.124206|3.919276|3.132692|2.770916|3.135606|5.551409|5.193430|7.723561|5.705813|5.731454|14.055250|11.338321|5.424011|6.237655|53.358707| |1.180940|1.231345|1.351491|1.424483|1.348321|1.228723|2.479966|1.548850|1.656070|0.044950|2.818880|1.905317|3.549056|2.753477|2.375518|2.616904|4.375756|3.968135|5.058570|4.018988|4.396467|7.800114|9.504915|4.705362|5.190236|17.755102|36.858105| |1.094136|1.141236|1.244120|1.299999|1.231854|1.131576|2.251724|1.390485|1.483957|0.040479|2.547612|1.678596|3.096741|2.419855|2.044050|2.244751|3.650782|3.159502|3.880639|3.327186|3.732122|5.205208|6.475880|3.581347|4.133616|10.533610|12.542032|36.858105| |1.082969|1.134541|1.235550|1.281642|1.208916|1.113641|2.193930|1.350472|1.442717|0.039170|2.504882|1.623892|2.958024|2.366887|1.997715|2.171753|3.534446|2.951596|3.690800|3.382862|3.751840|4.556499|5.298467|3.071734|3.723209|9.158937|7.816998|13.116046|53.358707| |1.150439|1.213833|1.329558|1.374443|1.284639|1.179191|2.318495|1.430763|1.545354|0.041873|2.702177|1.748294|3.153813|2.586729|2.207528|2.433421|4.054887|3.348821|4.392618|4.184921|4.457621|5.176753|5.541260|3.238545|4.045321|10.561682|6.660928|7.874643|17.901912|36.858105| |1.254183|1.325853|1.465386|1.526396|1.420175|1.291853|2.572806|1.606907|1.745268|0.046950|3.037624|2.012287|3.640485|3.013153|2.649726|2.938971|5.148110|4.379516|6.425246|5.948120|5.776643|7.727844|7.110653|4.002508|5.028601|17.882480|7.807947|6.630262|10.583532|12.497986|36.858105| |1.009935|1.056080|1.142674|1.179570|1.116527|1.035179|2.020906|1.234926|1.311026|0.035628|2.286093|1.458665|2.647353|2.115723|1.758740|1.886962|2.995855|2.439656|2.931642|2.772715|3.179734|3.435885|4.164469|2.525700|3.113491|6.184686|5.199910|7.759570|18.993462|7.781591|5.184599|36.858105| |0.997101|1.046046|1.129790|1.158857|1.093586|1.016965|1.967850|1.197928|1.273006|0.034533|2.238516|1.408263|2.533250|2.054340|1.699256|1.812298|2.857942|2.272088|2.714736|2.670935|3.089063|3.035980|3.634760|2.263248|2.860406|5.242513|4.038928|5.230110|11.246229|6.948374|4.678654|14.317114|53.358707| |0.935422|0.979001|1.051572|1.075542|1.018762|0.952226|1.831054|1.108508|1.171566|0.031818|2.063839|1.285158|2.309360|1.864406|1.524620|1.611812|2.497857|1.964717|2.287379|2.262132|2.679554|2.518092|3.094038|1.968307|2.502525|4.164871|3.244296|4.048958|7.417419|4.697934|3.543202|8.448269|19.706038|36.858105| |0.891132|0.928497|0.994118|1.019129|0.970522|0.909056|1.750076|1.057357|1.111605|0.030257|1.949541|1.215627|2.195579|1.748859|1.421843|1.498647|2.301284|1.819884|2.084809|2.027933|2.429792|2.318920|2.924745|1.869771|2.357089|3.779212|3.058333|3.844227|6.417687|3.849808|3.053609|7.119947|10.922134|13.785966|36.858105| |0.905293|0.940875|1.009049|1.039774|0.992545|0.927317|1.798367|1.089845|1.144799|0.031208|1.994471|1.257356|2.286800|1.800721|1.469066|1.554843|2.396896|1.925107|2.207068|2.096369|2.499724|2.520431|3.225368|2.034701|2.521411|4.162176|3.547446|4.690784|7.419327|4.055417|3.237296|8.449663|9.647045|8.181073|13.780959|36.858105| |0.960375|0.999325|1.076872|1.113891|1.060915|0.986386|1.926880|1.174143|1.238411|0.033746|2.149628|1.371413|2.503094|1.968948|1.622341|1.731367|2.707530|2.210556|2.581499|2.406020|2.818958|3.039902|3.855917|2.367184|2.888932|5.236550|4.684807|6.931883|11.250350|5.239988|4.026907|14.318784|10.990482|7.087462|8.024179|14.482696|53.358707| |17.726028|8.898490|5.647546|4.960447|5.653515|8.944094|7.544885|3.362773|3.195025|0.087003|6.507403|2.574414|4.098834|3.329690|2.070878|1.894884|2.272547|1.521885|1.401893|1.457811|2.197858|1.282793|1.732402|1.365452|2.043302|1.616824|1.107316|1.030655|1.390011|1.081517|1.172466|0.956254|1.286804|0.889976|0.849423|0.861827|1.240558|0.500000| |8.894276|17.727359|8.940938|5.657040|4.951354|5.644436|6.509083|3.200851|3.353124|0.089946|7.539552|2.761650|4.245771|3.767385|2.325434|2.133477|2.541911|1.667434|1.540846|1.633725|2.497620|1.389546|1.851507|1.453257|2.195585|1.750530|1.184235|1.103622|1.499594|1.180187|1.282197|1.029111|1.392802|0.959917|0.909477|0.918636|1.324470|0.214061|0.500000| |5.633654|8.867849|17.728958|8.988030|5.659981|4.956059|7.513215|4.061263|4.839192|0.124187|13.205505|3.930498|5.632831|5.648211|3.267511|2.930788|3.348216|2.120035|1.924039|2.070544|3.274492|1.692579|2.237978|1.774569|2.748444|2.099703|1.396984|1.287671|1.748667|1.392306|1.536266|1.186492|1.602128|1.093237|1.029145|1.041944|1.514857|0.123770|0.213727|0.500000| |8.863789|5.630503|4.956472|5.669935|8.997039|17.734016|13.218112|4.857686|4.057457|0.110379|7.509914|3.099354|5.025444|3.763380|2.296633|2.069428|2.450462|1.653023|1.499986|1.535939|2.317772|1.376609|1.882270|1.502841|2.257178|1.718517|1.181592|1.089459|1.455664|1.126345|1.230312|0.996383|1.329977|0.917072|0.878437|0.897348|1.297207|0.213650|0.123707|0.107609|0.500000| |3.880909|3.771937|4.506272|6.415251|7.019341|4.911766|16.547549|17.539508|8.871585|0.174264|12.755862|6.918239|10.561487|7.387335|4.102175|3.265882|3.688408|2.423401|2.124423|2.173644|3.380123|1.899106|2.596016|2.120204|3.298204|2.306569|1.562958|1.399900|1.859473|1.447615|1.631954|1.250323|1.654237|1.124839|1.071484|1.102521|1.615583|0.090559|0.087402|0.110534|0.125183|0.500000| |3.408633|3.232097|3.733977|5.122256|5.930164|4.363733|16.852854|17.692486|8.855628|0.214748|10.176235|6.940526|12.691555|6.531702|3.779253|3.226491|3.626674|2.447690|2.108689|2.096668|3.221560|1.912015|2.673049|2.226148|3.458823|2.304398|1.573179|1.407381|1.846391|1.427864|1.603490|1.239070|1.627205|1.106313|1.059364|1.096744|1.610551|0.081562|0.076119|0.092651|0.117649|0.299601|0.500000| |3.108876|3.524777|4.715071|5.557157|4.252594|3.317430|7.314456|5.164590|7.528240|0.163744|15.758442|9.498066|10.890191|26.088964|8.969482|6.245783|6.062181|3.489938|2.965668|3.228474|5.577318|2.465743|3.236501|2.649886|4.384717|2.924478|1.890790|1.682534|2.261872|1.823125|2.101639|1.495678|1.992570|1.333493|1.247794|1.277094|1.891008|0.073588|0.087173|0.142455|0.080373|0.146181|0.121581|0.500000| |2.285148|2.506943|3.044105|3.352304|2.872442|2.407488|5.151712|3.537909|4.266050|0.102670|7.664656|5.823502|8.934881|12.590027|17.616456|8.863889|9.762538|4.984839|4.234135|4.931090|9.496789|3.275515|4.114976|3.315931|5.635626|3.790192|2.367389|2.049177|2.773164|2.275430|2.744481|1.798235|2.387592|1.572072|1.455792|1.493655|2.240109|0.056378|0.064575|0.090861|0.060892|0.103948|0.091520|0.228230|0.500000| |2.219814|2.353825|2.809509|3.239816|2.916562|2.414653|5.536077|3.996085|4.666975|0.112494|7.393455|7.291100|13.172917|12.522769|17.627987|8.860420|9.419121|5.499371|4.284679|4.369004|7.472723|3.450791|4.585937|3.908323|6.883112|3.872031|2.473385|2.096018|2.760450|2.209063|2.670004|1.781564|2.323153|1.531848|1.436555|1.493520|2.250653|0.054885|0.059751|0.080277|0.062234|0.116158|0.109133|0.182040|0.301678|0.500000| |2.095276|2.236343|2.657273|2.999950|2.682642|2.251120|5.019197|3.422307|4.297888|0.117230|6.761321|6.127888|11.423580|9.308161|8.834205|17.654078|12.661490|7.293497|4.833374|4.573745|7.887959|3.834119|5.271889|4.870117|9.917546|4.132201|2.587891|2.216011|2.864867|2.318917|2.762786|1.831297|2.372043|1.555632|1.458866|1.524108|2.311324|0.052081|0.057320|0.076943|0.058016|0.091044|0.095178|0.149921|0.174025|0.216329|0.500000| |2.191732|2.417035|2.926938|3.174458|2.709173|2.289842|4.828555|3.189179|4.113772|0.110258|7.210290|5.356519|8.518404|9.702706|8.833704|17.589909|12.573057|5.931024|4.563769|4.980550|9.730762|3.487451|4.475401|3.759918|6.800734|3.924204|2.412190|2.118546|2.820935|2.341912|2.767581|1.816291|2.398046|1.572719|1.457435|1.501600|2.262530|0.054278|0.062751|0.088483|0.057931|0.086218|0.084396|0.179975|0.209272|0.173863|0.300552|0.500000| |1.510973|1.627695|1.839416|1.910229|1.729322|1.549606|3.092815|1.959360|2.190589|0.057872|3.895692|2.587605|4.516447|4.124494|3.847102|4.308823|8.278786|5.829224|8.378819|17.827198|12.769206|5.882466|5.794622|3.868437|5.694292|7.470815|3.924036|3.366658|4.897129|4.641049|6.631727|2.965946|3.982990|2.454431|2.159650|2.201434|3.427781|0.038775|0.043634|0.054593|0.040371|0.055727|0.053191|0.080699|0.118407|0.102030|0.102231|0.114019|0.500000| |1.440332|1.486991|1.657815|1.809943|1.727737|1.536601|3.276857|2.102301|2.285482|0.063492|3.675413|2.741932|5.488031|3.755694|3.235803|3.805429|5.923258|6.015416|5.111218|3.741665|4.819553|5.884208|12.766651|17.712481|12.806869|6.005939|4.163099|3.289387|3.791243|2.851225|3.366560|2.340731|2.846116|1.843347|1.774866|1.942491|3.050639|0.037053|0.038939|0.046929|0.041123|0.057195|0.061278|0.068033|0.081121|0.097059|0.119622|0.091536|0.088210|0.500000| |1.172273|1.219528|1.336059|1.409728|1.338518|1.221132|2.466112|1.542268|1.634242|0.044060|2.783081|1.879083|3.501999|2.714225|2.341942|2.511312|4.153398|3.673802|4.590336|3.806110|4.213700|6.415202|7.887734|4.206590|4.782962|12.429112|17.497371|8.907732|9.490534|5.789613|6.929611|5.028671|5.399132|3.237538|3.075131|3.560917|6.291442|0.030558|0.032562|0.038269|0.032674|0.043536|0.043526|0.051785|0.065331|0.068534|0.068548|0.063896|0.104859|0.104872|0.500000| |1.186439|1.232026|1.351880|1.432884|1.362789|1.240053|2.522139|1.577402|1.683779|0.045955|2.837480|1.940534|3.659645|2.767896|2.374199|2.634358|4.339219|4.029097|4.817173|3.700083|4.191874|7.506338|11.457494|5.434463|5.598621|12.504052|17.725283|8.906110|7.708536|4.996005|5.689872|4.214366|4.584108|2.814869|2.719690|3.165045|5.490999|0.030892|0.032815|0.038649|0.033210|0.043978|0.044834|0.052415|0.064585|0.069218|0.073960|0.066980|0.096935|0.138465|0.301241|0.500000| |1.043641|1.083826|1.176017|1.229515|1.171987|1.080500|2.147367|1.321569|1.398787|0.038183|2.396220|1.572130|2.910472|2.246637|1.877876|2.034532|3.241159|2.770072|3.275211|2.849269|3.282545|4.228543|5.567180|3.201902|3.702059|7.671365|8.932872|17.702300|12.494923|5.703477|4.968390|7.397304|6.657063|4.020280|4.062282|5.321687|11.150368|0.027381|0.029117|0.033673|0.029002|0.036981|0.037274|0.043420|0.052150|0.053814|0.056157|0.053310|0.079818|0.084207|0.219346|0.211999|0.500000| |1.090494|1.138365|1.240856|1.294901|1.225859|1.126619|2.237953|1.377961|1.478211|0.040588|2.536771|1.666761|3.073287|2.395984|2.010985|2.243714|3.627275|3.145445|3.789238|3.228108|3.667666|5.018030|6.441282|3.618663|4.165506|9.347702|8.875814|17.484859|12.393042|7.020260|5.784331|6.398428|6.374073|3.731673|3.556292|4.249036|7.996936|0.028539|0.030602|0.035709|0.030116|0.038307|0.038753|0.046330|0.055614|0.056799|0.061995|0.059351|0.089551|0.093148|0.174233|0.217981|0.301525|0.500000| |1.131185|1.196301|1.306937|1.342698|1.252809|1.154197|2.249303|1.382394|1.489989|0.040248|2.627691|1.673602|2.993316|2.487660|2.107727|2.288776|3.756919|2.995789|3.827896|3.883414|4.223313|4.203985|4.605428|2.804159|3.596076|7.691657|4.987644|5.699786|12.504428|17.701320|8.920088|7.417157|11.192035|5.333825|4.069705|4.027049|6.668577|0.029592|0.032430|0.038115|0.030595|0.038993|0.038135|0.049137|0.061102|0.058235|0.060001|0.061777|0.124704|0.069223|0.130209|0.109718|0.127948|0.143272|0.500000| |1.149478|1.214694|1.330691|1.372774|1.280845|1.176295|2.307153|1.419323|1.542357|0.042073|2.698321|1.738848|3.132075|2.567350|2.175506|2.443735|4.048134|3.343168|4.292408|4.051699|4.397930|4.991097|5.479797|3.249549|4.070297|9.368969|5.797100|7.023806|12.415839|17.479925|8.893120|6.413251|8.010446|4.254496|3.561408|3.738063|6.386848|0.030020|0.032845|0.038777|0.031182|0.039644|0.039337|0.050360|0.061801|0.059872|0.065087|0.066143|0.121657|0.079791|0.133048|0.130664|0.143379|0.207397|0.301618|0.500000| |1.316361|1.401375|1.557563|1.616029|1.489746|1.351147|2.682482|1.677033|1.843125|0.049542|3.233843|2.131574|3.810506|3.243032|2.877630|3.253183|5.846493|4.802007|7.316090|7.679539|6.951390|7.307996|6.648339|3.957886|5.229504|12.503323|5.682029|5.013111|7.748199|9.041691|17.704525|4.235694|5.525889|3.180303|2.729555|2.823460|4.598635|0.034088|0.037696|0.045693|0.035561|0.047254|0.046169|0.063191|0.083775|0.078814|0.083138|0.086347|0.259834|0.091233|0.141427|0.128206|0.109874|0.131755|0.214387|0.223992|0.500000| |1.252654|1.322302|1.459269|1.520688|1.417831|1.290953|2.570185|1.607825|1.731344|0.046202|3.019661|1.995578|3.605335|2.994125|2.637703|2.828645|4.882275|4.035643|5.664845|5.568950|5.552211|6.367313|6.256862|3.649284|4.654555|12.360373|6.821331|5.679435|9.306734|8.853960|17.494470|4.962296|6.249532|3.540792|3.052530|3.204705|5.327100|0.032548|0.035512|0.042418|0.034185|0.045736|0.044512|0.058087|0.076924|0.074684|0.073305|0.073373|0.178662|0.086483|0.198838|0.140714|0.127913|0.131438|0.219728|0.174229|0.300814|0.500000| 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