Version2.1 2020-08-16T11:13:28Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 24-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)CC[NH+](C2)C[C@@H](Cn3nc(nn3)c4ccc(cc4)C(=O)N)O C60042816 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)CC[NH+](C2)C[C@@H](Cn3nc(nn3)c4ccc(cc4)C(=O)N)O C01[X(C20H23N6O2)] 147 C1 466 O[C@H](Cn1nnc(n1)c1ccc(cc1)C(=O)N)C[NH+]1CCc2c(C1)cccc2 O[C@H](Cn1nnc(n1)c1ccc(cc1)C(=O)N)C[NH+]1CCc2c(C1)cccc2 NC(=O)c1ccc(cc1)c2nnn(C[C@@H](O)C[NH+]3CCc4ccccc4C3)n2 InChIKey=VDRIULNMRWWSPW-SFHVURJKSA-O InChI=1S/C20H22N6O2/c21-19(28)15-5-7-16(8-6-15)20-22-24-26(23-20)13-18(27)12-25-10-9-14-3-1-2-4-17(14)11-25/h1-8,18,27H,9-13H2,(H2,21,28)/p+1/t18-/m0/s1 InChI=1/C20H22N6O2/c21-19(28)15-5-7-16(8-6-15)20-22-24-26(23-20)13-18(27)12-25-10-9-14-3-1-2-4-17(14)11-25/h1-8,18,27H,9-13H2,(H2,21,28)/p+1/t18-/m0/s1/fC20H23N6O2/h25H,21H2/q+1 c1ccc2c(c1)CC[NH+](C2)C[C@@H](Cn3nc(nn3)c4ccc(cc4)C(=O)N)O C01[X(C20H23N6O2)] 147 C01 466 O[C@H](Cn1nnc(n1)c1ccc(cc1)C(=O)N)C[NH+]1CCc2c(C1)cccc2 O[C@H](C[N]1[N][N][C]([N]1)[C]1[CH][CH][C]([CH][CH]1)C(=O)N)C[NH]1CC[C]2[C]([CH][CH][CH][CH]2)C1 NC(=O)[C]1[CH][CH][C]([CH][CH]1)[C]2[N][N]N(C[C@@H](O)C[NH]3CC[C]4[CH][CH][CH][CH][C]4C3)[N]2 InChIKey=RMRWXZVWFMVTNN-SFHVURJKSA-N InChI=1S/C20H23N6O2/c21-19(28)15-5-7-16(8-6-15)20-22-24-26(23-20)13-18(27)12-25-10-9-14-3-1-2-4-17(14)11-25/h1-8,18,25,27H,9-13H2,(H2,21,28)/t18-/m0/s1 InChI=1/C20H23N6O2/c21-19(28)15-5-7-16(8-6-15)20-22-24-26(23-20)13-18(27)12-25-10-9-14-3-1-2-4-17(14)11-25/h1-8,18,25,27H,9-13H2,(H2,21,28)/t18-/m0/s1/f/h21H2 2345.1415594887 -1246.9598381 1-A 24842.1004 100 366 466 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.71813 -20.58149 -15.84822 -15.81567 -15.77244 -15.71941 -15.70459 -15.63562 -11.45741 -11.45225 -11.44353 -11.44169 -11.42436 -11.40868 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.00938 0.01193 0.01651 0.03579 0.05893 0.07198 0.09018 0.09384 0.10532 0.12115 0.12702 0.13396 0.13940 0.14257 0.15179 0.16384 0.16647 0.17083 0.17527 0.18056 0.18730 0.19429 0.19780 0.20602 0.21264 0.21453 0.22305 0.22902 0.23116 0.23656 0.24314 0.25263 0.26671 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|1.244106|1.254086|1.361388|1.485797|1.469720|1.336056|1.607020|1.793876|2.509288|0.051233|1.648878|2.097385|2.415628|0.068942|2.831498|4.670178|6.011377|5.079998|5.303797|4.434402|7.936632|6.872474|7.938307|13.709088|36.858105| |1.364693|1.378736|1.510089|1.663460|1.639495|1.473734|1.806203|2.048197|2.891520|0.059035|1.871503|2.470431|2.922870|0.083326|3.563678|6.198890|8.843054|7.674046|6.945692|5.676149|13.711699|7.919380|6.873800|7.921212|13.778594|36.858105| |1.094694|1.096185|1.173316|1.267632|1.265641|1.169419|1.374508|1.496168|2.067409|0.042503|1.376751|1.673051|1.889190|0.054020|2.107692|3.350295|3.922926|3.311216|3.936458|3.347795|4.449017|5.068079|7.695125|12.664482|7.492853|5.007749|36.858105| |1.063380|1.060070|1.128793|1.218265|1.223575|1.136523|1.330126|1.435491|1.969504|0.040604|1.312680|1.575735|1.775310|0.051003|1.944944|3.072108|3.507714|2.967834|3.658697|3.123587|3.826526|4.556322|6.773281|8.081840|5.314200|4.022396|15.915150|73.516695| |1.047555|1.053583|1.127973|1.211951|1.203106|1.113188|1.296466|1.412073|1.959869|0.040106|1.317769|1.589118|1.768275|0.050172|1.982196|3.083988|3.603721|2.924494|3.461409|3.023915|3.758368|3.956971|5.214668|7.821134|6.551233|4.453660|14.005724|15.099311|53.358707| |2.696257|2.732492|3.215169|3.981022|3.871702|3.099337|4.567789|5.636693|9.934660|0.257385|4.908089|8.204845|13.642307|0.258312|7.817180|8.623828|6.015366|3.960644|6.338171|9.127642|3.035887|2.725753|2.277990|2.105873|2.240428|2.662707|1.806967|3.047171|2.290806|73.516695| |17.734135|8.900167|5.656546|4.954236|5.634723|8.945330|4.099529|3.240867|4.241746|0.086968|3.556641|2.517962|2.246782|0.061111|1.930522|2.385653|2.143875|1.497870|2.166095|2.403106|1.345984|1.286279|1.178494|1.128723|1.168697|1.273877|1.038139|1.798494|1.353169|4.216874|0.500000| |8.892374|17.737183|8.944278|5.640422|4.934507|5.649216|3.544559|3.105951|4.444519|0.089694|4.123105|2.693037|2.313004|0.060987|2.026234|2.446856|2.199039|1.514468|2.166057|2.419581|1.356650|1.282645|1.174735|1.133332|1.183656|1.294533|1.040524|1.789717|1.365853|4.296559|0.214241|0.500000| |5.655010|8.950862|17.698741|8.889546|5.631383|4.963667|4.082210|3.941786|6.329305|0.122813|7.132173|3.773692|3.002516|0.076284|2.603215|3.008560|2.660381|1.789315|2.544014|2.906746|1.575056|1.463174|1.326367|1.283379|1.357170|1.505175|1.165715|1.987175|1.532164|5.480559|0.124308|0.216059|0.500000| |8.946495|5.649844|4.964543|5.655180|8.914584|17.709907|7.043880|4.579663|5.353413|0.110285|4.081948|3.017249|2.738542|0.076718|2.253078|2.796605|2.477973|1.735759|2.543107|2.849658|1.542006|1.473532|1.336853|1.269871|1.313296|1.442653|1.158819|2.010892|1.496960|5.166965|0.216036|0.124211|0.107695|0.500000| |4.555583|3.994664|4.383403|6.074692|8.875746|6.542247|17.523151|8.900250|9.202293|0.209868|5.377600|4.648163|4.430700|0.126680|3.272547|4.013020|3.384249|2.355746|3.564288|4.181315|2.013699|1.903092|1.679979|1.572782|1.634118|1.837903|1.405404|2.425673|1.794047|8.865588|0.106797|0.090914|0.101704|0.180867|0.500000| |4.685121|3.973680|4.236951|5.732068|8.865233|6.991189|17.577761|8.985702|7.652523|0.147123|4.942462|4.130779|3.750309|0.111376|2.895595|3.551318|3.093943|2.137506|3.134340|3.582363|1.862780|1.755022|1.570402|1.488579|1.553208|1.732066|1.340632|2.315909|1.720569|6.734032|0.110932|0.090468|0.097688|0.206159|0.304386|0.500000| |3.256040|3.117104|3.615787|4.912957|5.519498|4.098734|8.827881|17.663418|12.319699|0.218119|5.638630|7.238772|6.994008|0.235934|4.573295|5.360944|4.417422|2.945043|4.346192|5.268520|2.445087|2.233726|1.942306|1.832645|1.944932|2.239356|1.610311|2.748125|2.052287|11.068467|0.078221|0.073887|0.090355|0.109490|0.220617|0.209297|0.500000| |3.731262|3.660580|4.403957|6.249400|6.623528|4.658166|8.772440|17.609021|12.441788|0.182056|7.320217|6.805203|5.170547|0.152344|3.831878|4.349439|3.745760|2.462589|3.499100|4.109109|2.104159|1.917245|1.702177|1.636490|1.748806|1.986055|1.457135|2.480960|1.883461|8.022118|0.087379|0.085314|0.108841|0.118005|0.173629|0.217741|0.300712|0.500000| |3.988850|4.529644|6.475198|8.802944|6.084101|4.386133|5.453738|6.943606|12.459554|0.181715|17.583614|7.237283|4.629529|0.116894|3.754604|4.046220|3.501655|2.266103|3.176846|3.737468|1.945254|1.761339|1.573965|1.528169|1.644122|1.862276|1.366724|2.310793|1.789354|7.480227|0.090795|0.106139|0.178151|0.101858|0.124133|0.126328|0.145054|0.216227|0.500000| |3.994099|4.724963|7.091298|8.855846|5.709975|4.243012|4.932675|5.650591|12.422194|0.227393|17.623873|7.118590|4.842961|0.113530|3.955815|4.232369|3.578329|2.334781|3.339193|3.991055|1.984017|1.804828|1.602476|1.542985|1.650942|1.875424|1.376013|2.325744|1.798135|8.719924|0.090868|0.111916|0.210768|0.097701|0.124398|0.109569|0.126872|0.146467|0.301755|0.500000| |2.783811|2.917880|3.600763|4.558081|4.094460|3.157847|4.628555|7.180202|12.330120|0.182986|6.721005|17.623201|8.723480|0.216470|6.594027|6.250628|5.188407|3.148690|4.318719|5.305014|2.585045|2.253846|1.966153|1.909094|2.098889|2.462496|1.666100|2.784161|2.164817|10.349899|0.067028|0.071461|0.098495|0.079933|0.114962|0.111888|0.191207|0.209400|0.206169|0.164323|0.500000| |2.831705|3.071873|3.904594|4.782925|4.002887|3.116352|4.190678|5.613415|12.468966|0.219097|7.539694|17.618620|8.855955|0.173956|7.246563|6.431873|5.138075|3.142483|4.411114|5.562931|2.552406|2.237126|1.942535|1.873735|2.048222|2.404029|1.634434|2.726516|2.128484|12.614864|0.067875|0.075852|0.111184|0.077352|0.110136|0.097391|0.144554|0.145069|0.195990|0.231650|0.300481|0.500000| |2.067949|2.146070|2.507239|2.918759|2.732091|2.279353|3.055149|3.948116|6.236995|0.119328|3.716014|7.037005|8.781027|0.209720|17.630528|12.743847|10.309427|5.093190|6.354744|8.043459|3.833095|3.079213|2.587928|2.527947|2.899279|3.652277|2.118353|3.451020|2.741029|10.079006|0.051554|0.054424|0.069999|0.059635|0.083120|0.076963|0.119095|0.106107|0.104323|0.103505|0.197185|0.185942|0.500000| |2.140270|2.247068|2.643403|3.040953|2.791700|2.334068|3.036428|3.740909|6.411175|0.133204|3.873510|6.822334|8.837142|0.174491|17.589598|12.489338|8.737315|4.847532|6.646276|9.044474|3.606108|3.000744|2.503589|2.394053|2.670586|3.302385|2.017604|3.306421|2.605821|12.845734|0.053226|0.057150|0.074581|0.060508|0.085178|0.074423|0.109122|0.095838|0.102426|0.115084|0.157871|0.212356|0.300212|0.500000| |1.416310|1.406776|1.520527|1.683644|1.700424|1.544258|1.900977|2.083106|2.899454|0.061442|1.844052|2.356590|2.892631|0.083567|3.213924|5.786152|6.503124|7.107094|10.032166|6.730840|8.905900|17.749179|8.933602|5.642171|4.954208|5.639622|4.134348|6.999418|4.512813|5.113099|0.036916|0.036534|0.041454|0.042576|0.055632|0.050617|0.064241|0.054261|0.049478|0.051135|0.062666|0.062714|0.083165|0.083342|0.500000| |1.201539|1.194637|1.277900|1.392510|1.403775|1.294526|1.542964|1.669201|2.302167|0.048094|1.506758|1.847719|2.150957|0.061896|2.365688|3.916773|4.466484|4.130858|5.240563|4.172509|5.641745|8.914480|17.759420|8.957111|5.658639|4.955935|7.227963|13.469326|6.594831|3.751092|0.031606|0.031322|0.035002|0.035797|0.044550|0.041633|0.050534|0.044352|0.040949|0.041774|0.050162|0.049690|0.063773|0.062480|0.214606|0.500000| |1.194729|1.207611|1.309687|1.422041|1.401567|1.277393|1.522351|1.698404|2.374511|0.048150|1.577048|1.982761|2.237052|0.063617|2.611078|4.152212|5.233120|4.136953|4.451388|3.874623|5.655689|4.953547|5.640135|8.883226|17.734814|8.968160|6.872511|8.674827|9.820226|3.665888|0.031219|0.031757|0.036387|0.034830|0.042711|0.040983|0.050758|0.046395|0.043986|0.043877|0.055641|0.054049|0.075574|0.068877|0.107576|0.124268|0.500000| |1.402883|1.425611|1.571872|1.733019|1.693247|1.512840|1.859155|2.135964|3.039981|0.061386|1.972916|2.649597|3.100726|0.087650|3.907050|6.593780|9.876663|7.074653|6.419710|5.626093|8.903022|5.636953|4.954342|5.641369|8.933892|17.740910|4.077679|5.971542|5.254914|4.885204|0.036248|0.037168|0.043724|0.040911|0.052061|0.049378|0.064555|0.058024|0.055011|0.055006|0.074276|0.072008|0.115809|0.100171|0.124028|0.107608|0.216697|0.500000| |1.061686|1.072275|1.151730|1.235826|1.220013|1.125892|1.310168|1.432519|2.003656|0.040966|1.350326|1.635539|1.816278|0.051128|2.062127|3.199319|3.774485|3.022802|3.526893|3.099355|3.869979|3.907524|4.896255|7.265895|7.025905|4.762691|9.289702|10.924366|26.084096|3.063749|0.027939|0.028391|0.032040|0.030787|0.036933|0.035346|0.042355|0.039023|0.037461|0.037762|0.045453|0.044987|0.058411|0.055719|0.090410|0.121852|0.231257|0.116917|0.500000| 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