Version2.2 2021-02-10T01:30:03Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 16-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)C[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)c2coc(n2)[C@H](CO)[NH3+] C33911812 RHF 6-31G(d) (6D,7F) CC(C)C[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)c2coc(n2)[C@H](CO)[NH3+] C01[X(C18H24N5O6)] 153 C1 483 OC[C@@H](c1occ(n1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])CC(C)C)[NH3+] OC[C@@H](c1occ(n1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])CC(C)C)[NH3+] CC(C)C[C@H](NC(=O)c1coc(n1)[C@@H]([NH3+])CO)C(=O)Nc2ccc(cc2)[N+]([O-])=O InChIKey=GODLGWHAQLFFCZ-KBPBESRZSA-O InChI=1S/C18H23N5O6/c1-10(2)7-14(16(25)20-11-3-5-12(6-4-11)23(27)28)21-17(26)15-9-29-18(22-15)13(19)8-24/h3-6,9-10,13-14,24H,7-8,19H2,1-2H3,(H,20,25)(H,21,26)/p+1/t13-,14-/m0/s1 InChI=1/C18H23N5O6/c1-10(2)7-14(16(25)20-11-3-5-12(6-4-11)23(27)28)21-17(26)15-9-29-18(22-15)13(19)8-24/h3-6,9-10,13-14,24H,7-8,19H2,1-2H3,(H,20,25)(H,21,26)/p+1/t13-,14-/m0/s1/fC18H24N5O6/h19-21H/q+1 CC(C)C[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)c2coc(n2)[C@H](CO)[NH3+] C01[X(C18H24N5O6)] 153 C01 483 OC[C@@H](c1occ(n1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])CC(C)C)[NH3+] OC[C@@H](c1occ(n1)[C]([NH][C@H](C(=O)N[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])CC(C)C)=O)[NH3] CC(C)C[C@H](NC(=O)c1coc(n1)[C@@H]([NH3])CO)C(=O)N[C]2[CH][CH][C]([CH][CH]2)N([O])[O] InChIKey=DGUNSGGCQLZEOT-KBPBESRZSA-N InChI=1S/C18H24N5O6/c1-10(2)7-14(16(25)20-11-3-5-12(6-4-11)23(27)28)21-17(26)15-9-29-18(22-15)13(19)8-24/h3-6,9-10,13-14,24H,7-8H2,1-2,19H3,(H,20,25)(H,21,26)/t13-,14-/m0/s1 InChI=1/C18H24N5O6/c1-10(2)7-14(16(25)20-11-3-5-12(6-4-11)23(27)28)21-17(26)15-9-29-18(22-15)13(19)8-24/h3-6,9-10,13-14,24H,7-8H2,1-2,19H3,(H,20,25)(H,21,26)/t13-,14-/m0/s1/f/h20-21H 2664.5564865895 -1416.7111979 1-A 20643.3604 107 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38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 6 6 6 6 1 6 8 7 6 6 6 6 6 6 7 8 8 7 6 8 6 6 8 6 7 6 1 6 8 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 15.99491 15.99491 14.00307 12.00000 15.99491 12.00000 12.00000 15.99491 12.00000 14.00307 12.00000 1.00783 12.00000 15.99491 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 8877.3022 30568.6422 37017.4102 0.99989 0.01470 -0.00310 -0.01467 0.99985 0.00934 0.00324 -0.00929 0.99995 1 0.00976 0.00283 0.00234 0.20330 0.05904 0.04875 18.44 23.22 27.36 37.24 49.13 59.86 73.76 82.17 92.95 103.08 118.13 143.32 162.41 177.76 186.32 224.28 271.33 290.19 317.09 345.31 358.38 369.32 387.81 391.50 420.55 451.95 474.78 482.07 502.72 516.14 543.67 568.15 620.12 632.78 637.58 655.69 664.54 719.53 756.67 805.81 812.34 836.91 873.06 892.52 938.15 982.29 992.50 1043.37 1110.64 1145.81 1150.48 1174.41 1182.11 1233.75 1235.88 1288.78 1302.26 1328.01 1329.44 1345.20 1380.08 1392.47 1409.87 1414.49 1459.84 1497.25 1503.45 1509.27 1535.84 1541.33 1561.71 1571.92 1580.21 1594.49 1598.39 1622.94 1703.41 1722.02 1730.36 1749.92 1754.42 1782.55 1795.10 1822.53 1844.73 1872.73 1876.28 1880.93 1891.28 1900.67 1931.00 1983.23 1988.42 2004.08 2017.09 2058.21 2067.82 2096.30 2109.99 2131.11 2163.41 2164.96 2200.51 2207.93 2230.79 2246.79 2257.86 2270.97 2303.07 2340.53 2353.76 2353.99 2363.81 2374.35 2391.79 2405.82 2411.81 2421.83 2466.83 2492.47 2576.92 2583.26 2595.69 2610.59 2633.80 2661.31 2688.17 2795.80 2826.25 4598.31 4600.64 4607.78 4615.52 4651.29 4662.75 4688.23 4696.82 4708.24 4729.31 4741.25 4760.06 4802.55 4842.87 4943.99 4949.17 4999.31 5065.17 5179.85 5319.62 5368.98 5540.63 5562.52 5889.55 0.466738 0.494049 0.494993 0.402876 -1416.244460 -1416.217149 -1416.216205 -1416.308322 3.089619D-04 MUNgauss RevisionA2.1 retrievium 10-Feb-2021 DUDE CC(C)C[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)c2coc(n2)[C@H](CO)[NH3+] C33911812 RHF 6-31G(d) (6D,10F) C1 406.172659 |X|Y|Z| 124.158780 66.412224 28.576220 61.765138 16 6 7 8 12 3 1 |36.858105| |12.431685|36.858105| |7.561965|12.433695|36.858105| |7.604619|12.397817|7.466602|36.858105| |4.864951|7.316801|5.987604|12.360199|36.858105| |4.453403|6.728845|6.686195|8.768929|17.638055|0.500000| |3.812508|4.867408|4.217763|7.619785|12.447370|0.245179|36.858105| |3.409883|4.112174|3.481151|5.924701|8.021794|0.166318|15.881830|73.516695| |3.425492|4.198627|3.962509|6.007015|7.836494|0.205191|14.038568|14.926443|53.358707| |2.825860|3.255203|3.111531|4.295044|5.011315|0.133452|7.637149|11.546134|18.442648|36.858105| |2.551381|2.856485|2.655732|3.691817|4.200891|0.107370|6.284071|11.686543|10.521587|13.688204|36.858105| |2.188604|2.388247|2.260551|2.943023|3.228636|0.084866|4.321329|7.990914|6.992274|7.953133|13.779306|36.858105| |2.062099|2.238385|2.177524|2.691065|2.910217|0.079034|3.692076|6.445000|6.234747|6.914974|7.962909|13.796268|36.858105| |2.194132|2.408888|2.401806|2.890116|3.131024|0.087526|3.897822|6.395456|7.084285|7.910644|6.828426|7.906176|13.771642|36.858105| |2.559882|2.891791|2.893391|3.589402|3.993385|0.112954|5.162518|7.883764|10.880600|13.660508|7.899918|6.889577|8.016713|13.832888|36.858105| |1.795737|1.917392|1.874438|2.240401|2.382222|0.064985|2.888496|5.120840|4.620048|4.526477|5.123074|7.782925|13.104592|7.781525|5.141093|53.358707| |1.701566|1.804454|1.744212|2.099577|2.225833|0.060018|2.688720|4.904294|4.136360|3.907160|4.680215|7.085095|8.397652|5.425871|4.102306|21.723195|73.516695| |1.704770|1.813037|1.799443|2.083508|2.197690|0.060838|2.590642|4.505370|4.154650|3.904808|4.089220|5.428684|8.401110|7.092609|4.690692|21.724148|16.004066|73.516695| |4.306927|6.096739|4.900423|7.665978|13.149196|0.258030|7.959456|12.792766|7.238153|3.931749|3.578581|2.844318|2.537391|2.646346|3.206309|2.902234|3.611805|3.493083|53.358707| |3.788986|5.240070|4.686739|5.489685|7.775883|0.210436|5.409931|8.826189|5.704313|3.270198|2.980750|2.461453|2.246894|2.356961|2.800225|2.619203|3.262119|3.192570|19.392304|36.858105| |3.698289|5.179230|5.237669|5.015556|6.686776|0.216702|4.684073|7.288661|5.373478|3.099980|2.753785|2.312226|2.161410|2.310897|2.751343|2.532240|3.125993|3.125292|11.457171|15.855509|73.516695| |3.141656|3.945896|3.527581|4.044514|5.060752|0.133203|4.146229|7.407150|4.521024|2.758847|2.625504|2.223197|2.018962|2.073057|2.387148|2.397893|3.030093|2.919200|10.858853|12.771203|14.572435|36.858105| |2.710442|3.284522|3.084188|3.235622|3.848215|0.106332|3.266865|5.787008|3.763078|2.364972|2.256006|1.958060|1.805189|1.855883|2.103218|2.176209|2.755035|2.673021|7.097154|7.552783|11.841427|14.248284|36.858105| |2.402649|2.794532|2.586623|2.789200|3.212117|0.086595|2.865712|5.254792|3.327017|2.147572|2.098300|1.845431|1.692478|1.715011|1.911883|2.062299|2.637823|2.526881|5.722434|5.257023|8.131158|8.766999|14.050174|73.516695| |2.515670|2.907515|2.595856|2.994779|3.453042|0.089410|3.149073|5.997036|3.557539|2.298176|2.285082|1.991959|1.797222|1.800346|2.007672|2.180248|2.805600|2.646779|6.363179|5.380575|7.679361|9.085854|8.945764|25.359697|36.858105| |2.925852|3.490638|3.018544|3.705028|4.431409|0.110547|3.946271|7.599477|4.254535|2.672478|2.638750|2.244171|2.003076|2.013544|2.283603|2.392769|3.062980|2.887444|9.059447|7.442646|9.376725|13.712196|8.604155|15.465565|15.084484|53.358707| |2.197812|2.448896|2.192070|2.535760|2.827754|0.073026|2.687318|5.220291|3.102955|2.062792|2.096243|1.861657|1.675883|1.656105|1.814476|2.060020|2.680472|2.497456|4.876878|3.837106|5.751150|5.341399|5.379243|13.999471|12.778094|10.488674|36.858105| |2.256673|2.485274|2.184189|2.616929|2.881863|0.072899|2.789735|5.554493|3.190322|2.131927|2.197184|1.946875|1.734251|1.699039|1.857559|2.129656|2.785810|2.566665|4.936447|3.683444|5.443044|4.842433|4.502423|10.264067|9.043251|9.901656|17.658603|0.500000| |1.908587|2.120209|1.944274|2.214600|2.493729|0.065610|2.437641|4.726670|2.884412|1.956502|2.004350|1.807234|1.633301|1.604850|1.737908|2.025848|2.648591|2.458847|4.138025|3.252125|5.052633|4.261581|4.472136|10.994091|7.495606|7.345789|12.462574|0.245820|36.858105| |1.740007|1.892302|1.736415|1.963831|2.155326|0.056676|2.121909|4.110451|2.546323|1.750301|1.806267|1.651619|1.498137|1.463969|1.568231|1.878557|2.471706|2.285095|3.475040|2.673352|4.230572|3.327976|3.461682|7.993823|5.175681|5.540064|8.211510|0.201661|13.630644|73.516695| |2.087476|2.275000|2.051769|2.283320|2.461353|0.064308|2.301812|4.373849|2.708544|1.807953|1.823548|1.638257|1.492931|1.482288|1.615003|1.851197|2.407137|2.261564|4.115059|3.265605|5.094794|4.322275|4.630747|11.730189|7.766490|7.375909|12.581700|0.252997|7.791947|13.072367|53.358707| |1.901017|2.046256|1.856401|2.065786|2.211417|0.057902|2.104468|4.016360|2.505128|1.694085|1.722754|1.563301|1.425925|1.407770|1.520569|1.780982|2.327581|2.176497|3.608816|2.810362|4.444608|3.560793|3.765033|8.956786|5.741403|5.929299|9.194633|0.217266|7.581281|16.222182|25.542688|0.500000| |2.230042|2.403092|2.136871|2.383502|2.517149|0.065209|2.325577|4.406623|2.723809|1.808583|1.819059|1.629520|1.484988|1.477212|1.613689|1.838513|2.387692|2.246909|4.207923|3.296579|5.122956|4.271774|4.419098|10.337628|6.908146|7.251708|9.014828|0.225460|5.703858|9.783836|25.652326|0.320635|0.500000| |2.035002|2.230270|2.045068|2.207446|2.387968|0.063392|2.208014|4.126638|2.622524|1.746336|1.744356|1.570779|1.443082|1.442211|1.572740|1.791573|2.320318|2.199416|3.969595|3.247067|5.188272|4.320270|4.989756|13.251181|7.246475|6.820586|9.044000|0.179775|6.903349|11.143206|25.624974|0.322914|0.323752|0.500000| |17.558184|8.778947|6.931737|5.506686|4.013745|0.106272|3.199527|5.160300|3.976155|2.461014|2.237895|1.952052|1.856160|1.973644|2.270259|2.227978|2.764282|2.782571|5.072768|3.467553|6.177317|2.954529|2.623775|4.146667|2.400522|3.716680|2.106236|0.059509|1.831294|2.985078|2.773927|0.051580|0.060726|0.055672|0.500000| |17.543230|8.742174|5.483119|6.940173|4.590917|0.111610|3.753544|6.223706|4.471896|2.756310|2.557562|2.194851|2.038734|2.130687|2.457282|2.425180|3.030906|2.984629|5.804252|3.663036|6.099308|3.145612|2.689152|4.325017|2.601589|4.133376|2.301659|0.066646|1.976700|3.222830|2.979146|0.055447|0.065629|0.058556|0.301643|0.500000| |17.531902|8.760970|6.823413|6.872201|4.467636|0.115871|3.702224|5.822170|4.738997|2.918195|2.607975|2.253865|2.147593|2.305812|2.689347|2.544164|3.129075|3.169110|5.134077|3.304705|5.805052|2.756178|2.404458|3.820878|2.246312|3.520592|1.988823|0.056821|1.755572|2.860756|2.563958|0.048116|0.055411|0.051017|0.301970|0.301530|0.500000| |8.930761|17.522863|8.913246|8.894816|6.850212|0.173038|4.531618|7.113187|5.132137|2.971787|2.671197|2.244936|2.088019|2.216972|2.624058|2.454455|3.043149|3.024706|9.399103|6.307527|10.738085|4.740169|3.874645|5.753605|3.359706|5.564923|2.759855|0.077220|2.335979|3.675731|3.503586|0.063353|0.076261|0.070272|0.213522|0.213356|0.173627|0.500000| |7.003569|8.801970|17.558638|5.459652|4.567411|0.137976|3.424638|5.231822|4.401181|2.643892|2.307739|2.003319|1.940236|2.122534|2.495344|2.309726|2.823240|2.913435|5.545519|4.089433|8.207581|3.250293|2.941200|4.422652|2.459553|3.802245|2.094002|0.057606|1.856814|2.970988|2.719463|0.050272|0.058090|0.055735|0.211620|0.142194|0.171909|0.212213|0.500000| |6.788290|8.769081|17.515961|6.811339|5.377670|0.166997|4.115719|5.969404|5.595993|3.270980|2.737564|2.345542|2.294037|2.574140|3.122497|2.680046|3.226687|3.382741|5.704879|3.896455|7.574247|3.026319|2.671989|4.067360|2.309767|3.619410|1.987568|0.055336|1.787535|2.859597|2.529232|0.047181|0.053503|0.051281|0.168468|0.138932|0.200350|0.173518|0.302248|0.500000| |5.480968|8.715300|17.580685|6.675234|6.528597|0.231675|4.447984|6.411356|5.693482|3.228650|2.723808|2.307334|2.225813|2.469759|3.002976|2.597183|3.147448|3.257330|7.347969|5.493358|12.012238|3.925148|3.439076|4.977908|2.763533|4.386930|2.292234|0.062683|2.047139|3.211903|2.890246|0.053136|0.060758|0.059232|0.141918|0.122300|0.138823|0.213893|0.303353|0.300127|0.500000| |6.846458|8.857126|6.925349|17.513307|8.854596|0.208330|7.158236|9.621964|9.051884|4.780374|3.940799|3.148891|2.929981|3.217977|4.080376|3.284149|3.966046|4.006280|7.630764|4.343688|7.391856|3.344021|2.774727|4.317434|2.581906|4.220356|2.235905|0.064078|1.993263|3.174953|2.758750|0.051552|0.058404|0.054576|0.140250|0.167990|0.202822|0.174360|0.141655|0.207340|0.167988|0.500000| |7.196653|8.821293|5.474029|17.533214|8.924922|0.174073|7.051975|11.213005|7.244322|4.065808|3.708505|2.961224|2.646484|2.759293|3.333283|3.020523|3.750830|3.632046|9.655160|4.962824|7.643234|3.940223|3.129699|4.942150|3.073442|5.213280|2.649156|0.077622|2.284866|3.628398|3.238462|0.059949|0.069653|0.062941|0.144525|0.217341|0.177770|0.209888|0.123112|0.141050|0.136991|0.303929|0.500000| |3.572417|4.469980|4.502219|6.121720|7.668679|0.234032|9.496285|10.880253|26.048188|9.362643|5.750861|4.300493|4.115679|4.951792|7.705730|4.281673|4.948875|5.191291|6.834701|4.153180|7.327119|3.218447|2.724159|4.221815|2.487178|4.002385|2.155795|0.060871|2.003944|3.151220|2.595952|0.048912|0.053370|0.051769|0.085124|0.092016|0.102179|0.108585|0.099846|0.134161|0.134507|0.198189|0.139927|0.500000| 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