Version2.2 2021-02-11T05:12:15Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 24-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)N2[C@H]3[C@H](C(=N2)C(=O)C)C(=O)N(C3=O)c4ccccc4[N+](=O)[O-] C59120250 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)N2[C@H]3[C@H](C(=N2)C(=O)C)C(=O)N(C3=O)c4ccccc4[N+](=O)[O-] C01[X(C20H16N4O5)] 129 C1 467 Cc1ccc(cc1)N1N=C([C@H]2[C@H]1C(=O)N(C2=O)c1ccccc1[N+](=O)[O-])C(=O)C Cc1ccc(cc1)N1N=C([C@H]2[C@H]1C(=O)N(C2=O)c1ccccc1[N+](=O)[O-])C(=O)C Cc1ccc(cc1)N2N=C([C@H]3[C@H]2C(=O)N(C3=O)c4ccccc4[N+]([O-])=O)C(C)=O InChIKey=RYHNWOYLCREROW-WMZOPIPTSA-N InChI=1S/C20H16N4O5/c1-11-7-9-13(10-8-11)23-18-16(17(21-23)12(2)25)19(26)22(20(18)27)14-5-3-4-6-15(14)24(28)29/h3-10,16,18H,1-2H3/t16-,18-/m0/s1 InChI=1/C20H16N4O5/c1-11-7-9-13(10-8-11)23-18-16(17(21-23)12(2)25)19(26)22(20(18)27)14-5-3-4-6-15(14)24(28)29/h3-10,16,18H,1-2H3/t16-,18-/m0/s1 Cc1ccc(cc1)N2[C@H]3[C@H](C(=N2)C(=O)C)C(=O)N(C3=O)c4ccccc4[N+](=O)[O-] C01[X(C20H16N4O5)] 129 C01 467 Cc1ccc(cc1)N1N=C([C@H]2[C@H]1C(=O)N(C2=O)c1ccccc1[N+](=O)[O-])C(=O)C O=C1[C@@H]2[C@@H](C(=O)N1[C]1[CH][CH][CH][CH][C]1[N]([O])[O])C(=NN2[C]1[CH][CH][C]([CH][CH]1)C)C(=O)C C[C]1[CH][CH][C]([CH][CH]1)N2N=C([C@H]3[C@H]2C(=O)N([C]4[CH][CH][CH][CH][C]4N([O])[O])C3=O)C(C)=O InChIKey=RYHNWOYLCREROW-WMZOPIPTSA-N InChI=1S/C20H16N4O5/c1-11-7-9-13(10-8-11)23-18-16(17(21-23)12(2)25)19(26)22(20(18)27)14-5-3-4-6-15(14)24(28)29/h3-10,16,18H,1-2H3/t16-,18-/m0/s1 InChI=1/C20H16N4O5/c1-11-7-9-13(10-8-11)23-18-16(17(21-23)12(2)25)19(26)22(20(18)27)14-5-3-4-6-15(14)24(28)29/h3-10,16,18H,1-2H3/t16-,18-/m0/s1 2720.2798503522 -1358.6302096 1-A 12210.4945 102 365 467 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.61583 -20.61207 -20.58568 -20.58085 -20.57315 -15.86870 -15.64569 -15.64096 -15.64071 -11.40171 -11.39848 -11.35065 -11.32827 -11.32162 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 7644.3101 15959.3997 20324.3019 0.99992 -0.00542 0.01111 0.00535 0.99997 0.00601 -0.01115 -0.00595 0.99992 1 0.01133 0.00543 0.00426 0.23609 0.11308 0.08880 28.08 28.77 34.44 52.57 67.99 76.95 87.93 108.02 116.75 130.73 170.67 178.31 182.30 219.56 242.56 298.84 349.59 363.57 396.70 417.10 431.02 456.91 481.85 508.82 557.98 582.95 615.75 650.59 661.28 703.21 727.93 779.23 815.39 829.81 839.94 897.28 915.78 944.82 972.85 978.01 1000.34 1019.50 1051.72 1066.64 1119.56 1127.75 1143.60 1190.21 1207.44 1267.98 1277.50 1301.14 1316.98 1344.54 1366.34 1391.81 1414.83 1445.14 1507.29 1550.36 1555.71 1568.57 1580.95 1587.17 1609.59 1634.29 1634.91 1643.57 1656.56 1667.48 1690.17 1718.14 1731.92 1747.52 1764.02 1781.08 1799.37 1834.41 1857.83 1873.34 1887.20 1891.10 1915.54 1922.95 1949.47 2035.94 2056.56 2113.66 2124.70 2149.30 2187.34 2233.82 2256.29 2267.94 2273.90 2289.39 2317.15 2323.69 2324.30 2347.80 2362.64 2378.12 2407.35 2444.42 2556.56 2563.55 2587.90 2626.52 2637.28 2683.07 2892.61 2932.01 3008.38 4539.24 4562.48 4608.30 4640.44 4682.82 4719.22 4735.35 4793.58 4830.33 4835.24 4866.41 4889.56 4905.27 4906.32 4918.25 4943.43 0.364618 0.388146 0.389090 0.307015 -1358.265591 -1358.242063 -1358.241119 -1358.323194 2.752809D-04 MUNgauss RevisionA2.1 retrievium 11-Feb-2021 DUDE Cc1ccc(cc1)N2[C@H]3[C@H](C(=N2)C(=O)C)C(=O)N(C3=O)c4ccccc4[N+](=O)[O-] C59120250 RHF 6-31G(d) (6D,10F) C1 392.112070 |X|Y|Z| 58.177557 88.455410 31.646427 54.609499 20 6 7 17 3 |36.858105| |12.608639|36.858105| |7.530794|13.753526|36.858105| |4.996372|7.867458|13.726037|36.858105| |4.416296|6.796940|7.944531|13.766003|36.858105| |5.010591|7.874100|6.911124|7.952909|13.703913|36.858105| |7.547930|13.682841|8.018413|6.903548|7.941590|13.802078|36.858105| |3.319643|4.505742|5.118951|7.737900|13.360116|7.883719|5.166658|53.358707| |2.892980|3.726568|4.009369|5.330066|7.631673|6.163357|4.336870|17.927393|36.858105| |2.932134|3.747283|4.098017|5.369863|6.926505|5.590034|4.204653|12.475133|17.437453|0.500000| |2.406552|2.969819|3.240595|4.174581|5.221133|4.300082|3.302497|11.395200|12.583744|0.248234|36.858105| |2.311791|2.826352|3.024292|3.804184|4.793942|4.135752|3.184623|10.047338|8.958918|0.174970|17.453762|0.500000| |2.489267|3.091597|3.566325|4.815448|5.522678|4.147297|3.273569|11.839255|8.407578|0.203038|12.700539|0.253638|36.858105| |2.935695|3.803553|4.584530|6.876979|8.017202|5.232239|3.992568|18.768558|8.538548|0.203278|8.425640|0.197042|15.036280|53.358707| |2.160374|2.586807|2.984162|3.795975|3.990784|3.173637|2.656378|7.173390|5.115707|0.134811|7.105609|0.171106|12.767472|10.722159|36.858105| |1.923890|2.260527|2.537341|3.107562|3.313118|2.765935|2.344179|5.796223|4.427414|0.116552|6.409933|0.163163|8.245863|7.526527|15.988374|73.516695| |2.177037|2.575883|3.057116|3.826673|3.710309|2.938193|2.548226|6.051922|4.012987|0.109691|4.758339|0.119755|7.409359|8.912631|12.642055|14.215855|36.858105| |2.145186|2.567035|2.724136|3.313044|3.972882|3.545284|2.852619|7.288007|8.187984|0.206966|12.639217|0.255339|6.813001|7.045415|5.247827|9.607302|3.774148|36.858105| |1.919285|2.247758|2.389702|2.838721|3.248818|2.926637|2.444792|5.609335|5.542766|0.152482|7.708809|0.176970|5.509632|5.729833|4.916248|9.787746|3.597959|16.170197|73.516695| |2.253113|2.697953|2.761926|3.280894|4.086775|3.912009|3.110504|7.115559|8.401583|0.205140|8.408049|0.206245|5.133397|6.100118|3.948094|6.970995|3.082556|13.478733|14.738595|53.358707| |2.666792|3.305587|3.325994|4.019824|5.463802|5.434631|4.005955|9.606766|12.610482|0.256084|8.157163|0.206276|5.324539|7.043972|3.844638|6.400935|3.105259|8.042255|9.740520|18.424456|36.858105| |2.774156|3.399290|3.255199|3.750361|5.065544|5.740010|4.314735|7.784323|7.707067|0.178146|5.515993|0.151374|4.116851|5.724397|3.149771|5.274459|2.657288|5.462411|7.446952|11.275559|16.122447|73.516695| |2.026564|2.355100|2.363998|2.697690|3.227495|3.219557|2.693641|5.180745|5.268079|0.140821|5.228724|0.137179|3.747113|4.580265|3.125149|5.664756|2.545570|7.668772|11.848323|18.279571|7.687378|11.761134|36.858105| |1.883917|2.157557|2.134902|2.394172|2.846315|2.913712|2.479015|4.475943|4.200787|0.108042|4.248118|0.120876|3.184606|3.969555|2.730305|5.000208|2.264035|5.494712|8.882700|10.757409|5.917626|10.342926|13.783832|36.858105| |1.703964|1.911420|1.879411|2.064301|2.389014|2.464198|2.166184|3.632630|3.256335|0.086645|3.273285|0.092159|2.606350|3.287515|2.309344|4.250750|1.964205|4.068526|7.033211|7.027156|4.228545|7.665084|7.918378|13.750510|36.858105| |1.643082|1.827465|1.803075|1.965546|2.233481|2.286376|2.041813|3.345342|2.990862|0.082738|2.978896|0.081078|2.434090|3.069943|2.185748|4.020753|1.880307|3.735802|6.717135|6.165309|3.724309|6.629645|6.832860|7.938652|13.778699|36.858105| |1.732467|1.939665|1.931890|2.120137|2.399778|2.420614|2.152711|3.604805|3.306539|0.094846|3.260666|0.085389|2.656819|3.323372|2.371901|4.341982|2.031317|4.242503|7.767904|6.949948|4.058142|6.943525|7.877198|6.884297|7.960788|13.770371|36.858105| |1.926079|2.202418|2.215564|2.484964|2.868786|2.849252|2.464735|4.428073|4.314805|0.125466|4.215952|0.106623|3.273966|4.032109|2.829845|5.136996|2.364904|5.928530|10.456135|10.502144|5.495818|8.795520|13.679678|7.996216|6.923303|7.974890|13.791066|36.858105| 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|17.544472|8.836736|5.860024|4.283149|3.959425|4.591781|6.716538|4.176468|2.778801|0.079355|2.303078|0.061155|2.338818|3.674795|2.033058|3.251466|2.027422|2.096508|3.349515|3.033306|2.624569|4.914735|2.034352|1.889824|1.723187|1.674165|1.769414|1.955242|2.784140|3.323714|4.116423|0.500000| |17.542069|8.836272|5.878933|4.287554|3.959453|4.588877|6.691251|4.178530|2.673582|0.073718|2.260805|0.061357|2.323311|3.700753|2.031379|3.240662|2.042889|2.017425|3.215111|2.892857|2.506311|4.687339|1.923422|1.814638|1.647267|1.577705|1.645062|1.814947|2.540185|3.029613|3.712357|0.302253|0.500000| |17.578181|8.838666|7.224546|4.735538|3.953451|4.165077|5.567164|4.163049|2.666192|0.075821|2.266447|0.060194|2.390371|3.820938|2.113924|3.339399|2.172511|2.022720|3.251637|2.842747|2.423251|4.397040|1.882048|1.745437|1.586139|1.538523|1.627336|1.803429|2.582637|3.106993|3.811415|0.301867|0.301886|0.500000| 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