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CC(=O)Nc1ccc(c(c1)F)C(=O)CN2C(=O)[C@@](NC2=O)(C)c3ccc4c(c3)OCCO4 C01[X(C22H20F1N3O6)] 150 C01 520 CC(=O)Nc1ccc(c(c1)F)C(=O)CN1C(=O)N[C@](C1=O)(C)c1ccc2c(c1)OCCO2 CC(=O)N[C]1[CH][CH][C]([C]([CH]1)F)C(=O)CN1C(=O)N[C@](C1=O)(C)[C]1[CH][CH][C]2[C]([CH]1)OCCO2 CC(=O)N[C]1[CH][CH][C]([C](F)[CH]1)C(=O)CN2C(=O)N[C@](C)([C]3[CH][CH][C]4OCCO[C]4[CH]3)C2=O InChIKey=JXMQNMYAYWSTPX-JOCHJYFZSA-N InChI=1S/C22H20FN3O6/c1-12(27)24-14-4-5-15(16(23)10-14)17(28)11-26-20(29)22(2,25-21(26)30)13-3-6-18-19(9-13)32-8-7-31-18/h3-6,9-10H,7-8,11H2,1-2H3,(H,24,27)(H,25,30)/t22-/m1/s1 InChI=1/C22H20FN3O6/c1-12(27)24-14-4-5-15(16(23)10-14)17(28)11-26-20(29)22(2,25-21(26)30)13-3-6-18-19(9-13)32-8-7-31-18/h3-6,9-10H,7-8,11H2,1-2H3,(H,24,27)(H,25,30)/t22-/m1/s1/f/h24-25H 3051.4088792552 -1556.777546 1-A 24840.0056 115 405 520 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1278.35 1304.90 1349.84 1357.23 1382.46 1401.70 1428.10 1443.09 1458.41 1485.09 1515.39 1546.38 1555.11 1561.14 1562.22 1595.49 1612.40 1631.63 1680.28 1689.16 1721.94 1739.16 1759.63 1775.09 1796.69 1797.63 1822.90 1826.34 1853.81 1878.75 1914.42 1920.62 1960.18 1963.73 1999.58 2010.63 2021.06 2027.42 2037.82 2053.68 2097.66 2099.56 2169.78 2212.69 2218.02 2232.28 2243.15 2252.29 2253.24 2255.00 2290.80 2302.18 2323.42 2325.80 2340.35 2353.09 2362.94 2380.28 2385.81 2433.55 2435.55 2454.60 2575.42 2576.84 2616.95 2624.33 2860.80 2868.15 2875.99 2948.38 4627.69 4633.86 4634.47 4644.78 4710.24 4713.58 4735.30 4758.43 4759.52 4780.65 4791.31 4810.57 4865.66 4874.89 4895.12 4910.57 4918.31 5001.09 5567.78 5584.21 0.432213 0.458979 0.459923 0.369716 -1556.345333 -1556.318567 -1556.317623 -1556.407830 3.025558D-04 MUNgauss RevisionA2.0 retrievium 14-Jan-2021 DUDE CC(=O)Nc1ccc(c(c1)F)C(=O)CN2C(=O)[C@@](NC2=O)(C)c3ccc4c(c3)OCCO4 C09635173 RHF 6-31G(d) (6D,10F) C1 441.133614 |X|Y|Z| 40.626311 32.006298 148.879509 57.848564 23 6 7 8 19 2 2 |36.858105| |12.586367|36.858105| |8.004732|15.958469|73.516695| |7.888864|13.869546|14.934439|53.358707| |5.044027|7.619725|11.594084|18.578555|36.858105| |4.208988|6.261489|11.715509|10.526531|13.667534|36.858105| |3.237401|4.314795|8.001149|7.014982|7.977137|13.811087|36.858105| |2.890101|3.640525|6.383624|6.148477|6.746294|7.793072|13.650989|36.858105| |3.147375|3.898956|6.425076|7.114571|7.942132|6.892986|8.066593|13.669208|36.858105| |4.015284|5.150973|7.904325|10.919763|13.685877|7.930136|6.956672|7.852072|13.864351|36.858105| |2.719679|3.184525|5.219494|5.563513|5.334424|4.671322|5.313250|8.076345|14.478738|8.327767|97.533100| |2.358086|2.841523|5.054275|4.543772|4.416524|4.999860|7.541532|12.788848|7.549268|5.019279|14.952211|36.858105| |2.156626|2.526450|4.417558|4.037307|3.760734|3.966791|5.269914|8.065127|6.598382|4.472259|16.123224|15.982545|73.516695| 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|1.329147|1.481345|2.702728|2.147472|1.781963|1.940022|2.253795|2.396897|2.110524|1.846257|4.762282|2.918488|5.337224|3.452066|6.241328|5.302988|7.896730|7.504746|9.209062|4.920044|7.097329|5.268525|13.767572|7.968922|6.902010|7.931849|13.744049|36.858105| |1.167287|1.285206|2.354815|1.834041|1.491384|1.614998|1.821547|1.885623|1.693123|1.522885|3.794445|2.181888|3.920253|2.513997|4.115822|3.249611|5.236822|3.892418|5.229215|3.219026|5.130974|3.241665|5.245562|4.622304|5.225947|7.959725|14.022025|8.082817|73.516695| |1.082573|1.183415|2.165999|1.680531|1.354044|1.456496|1.621338|1.669974|1.517595|1.379361|3.406618|1.897947|3.411298|2.144248|3.404979|2.694991|4.483596|3.124296|4.118534|2.611083|4.231904|2.741890|4.035653|3.889144|4.681702|7.075719|8.189835|5.306633|24.098812|36.858105| 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|1.595660|1.789407|3.157354|2.720938|2.329077|2.428021|2.899500|3.495801|3.198907|2.602301|7.942353|4.688437|10.771114|4.479766|7.936411|7.081334|10.372087|8.797219|9.677877|5.933227|8.304593|17.574989|5.475100|4.655152|3.516650|3.108849|3.320661|4.230982|4.984782|2.402894|2.292295|4.546187|0.041472|0.043983|0.043683|0.054096|0.060867|0.080137|0.067633|0.109903|0.105157|0.183062|0.300991|0.299392|0.500000| |1.422771|1.587170|2.868988|2.326509|1.940224|2.086170|2.424289|2.634997|2.350446|2.039443|5.371636|3.201872|5.981952|3.565682|6.023155|6.406654|12.754013|6.968610|6.252134|3.889375|5.563049|6.431611|8.876947|17.762500|8.987182|5.661907|4.966954|5.657150|6.520911|3.206642|3.367908|7.557269|0.037703|0.039411|0.038223|0.045616|0.054550|0.070543|0.052705|0.102218|0.085411|0.110852|0.224224|0.151533|0.137681|0.500000| |1.233007|1.357273|2.469844|1.950709|1.589349|1.705545|1.921254|2.013294|1.825363|1.637263|4.122485|2.320863|4.216160|2.588138|4.119548|3.728941|6.988287|4.074301|4.423175|2.823252|4.296493|3.744981|5.621987|8.897334|17.734034|8.989171|5.676493|4.968592|7.512925|4.064166|4.847030|13.191753|0.033049|0.034124|0.033129|0.038295|0.045596|0.056293|0.042725|0.074738|0.065593|0.083189|0.115562|0.100659|0.086763|0.215456|0.500000| |1.339538|1.494175|2.726970|2.166718|1.799635|1.961388|2.281860|2.426495|2.132704|1.864091|4.807253|2.959046|5.401806|3.512026|6.372786|4.958163|7.133425|6.889895|10.559173|5.503640|8.142069|4.896409|8.865536|5.641119|4.972299|5.677063|9.032590|17.772293|13.333168|4.874819|4.082479|7.526538|0.035737|0.036331|0.036539|0.042264|0.051943|0.067966|0.047990|0.091100|0.094187|0.209076|0.116459|0.140688|0.114722|0.123746|0.107884|0.500000| |1.050706|1.145949|2.101326|1.620376|1.300012|1.398604|1.547734|1.583294|1.441920|1.318414|3.225556|1.782328|3.185080|2.009864|3.143557|2.430684|4.039715|2.762727|3.745594|2.428292|4.015490|2.435667|3.406858|3.237162|3.737948|5.131743|5.937796|4.371453|16.890856|17.626463|8.830245|10.162970|0.028462|0.028607|0.028614|0.031783|0.038044|0.045765|0.034546|0.055233|0.055177|0.076610|0.065177|0.070739|0.060415|0.076257|0.092630|0.118308|0.500000| |1.048993|1.142506|2.081048|1.627019|1.308397|1.396638|1.550348|1.609545|1.475479|1.340905|3.340051|1.828481|3.323936|2.031881|3.225298|2.571979|4.287917|3.032739|3.970086|2.487871|4.036960|2.755696|3.861252|3.766301|4.501294|6.419899|6.999169|4.894027|16.547914|17.542036|8.888333|12.794295|0.028292|0.028692|0.028586|0.032057|0.037678|0.045413|0.035272|0.055649|0.054775|0.082052|0.074495|0.082133|0.066874|0.087260|0.110348|0.124997|0.299814|0.500000| 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