Version2.1 2021-01-08T20:27:42Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 08-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)[C@H]2C[C@@H](n3c(c(cn3)C(=O)Nc4cc5c(cc4O)OCO5)N2)C(F)(F)F C59513067 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)[C@H]2C[C@@H](n3c(c(cn3)C(=O)Nc4cc5c(cc4O)OCO5)N2)C(F)(F)F C01[X(C22H19F3N4O4)] 150 C1 533 Cc1ccc(cc1)[C@H]1C[C@@H](n2c(N1)c(cn2)C(=O)Nc1cc2OCOc2cc1O)C(F)(F)F Cc1ccc(cc1)[C@H]1C[C@@H](n2c(N1)c(cn2)C(=O)Nc1cc2OCOc2cc1O)C(F)(F)F Cc1ccc(cc1)[C@H]2C[C@@H](n3ncc(C(=O)Nc4cc5OCOc5cc4O)c3N2)C(F)(F)F InChIKey=QJUIASQLAMTACK-AUUYWEPGSA-N InChI=1S/C22H19F3N4O4/c1-11-2-4-12(5-3-11)14-7-19(22(23,24)25)29-20(27-14)13(9-26-29)21(31)28-15-6-17-18(8-16(15)30)33-10-32-17/h2-6,8-9,14,19,27,30H,7,10H2,1H3,(H,28,31)/t14-,19-/m1/s1 InChI=1/C22H19F3N4O4/c1-11-2-4-12(5-3-11)14-7-19(22(23,24)25)29-20(27-14)13(9-26-29)21(31)28-15-6-17-18(8-16(15)30)33-10-32-17/h2-6,8-9,14,19,27,30H,7,10H2,1H3,(H,28,31)/t14-,19-/m1/s1/f/h28H Cc1ccc(cc1)[C@H]2C[C@@H](n3c(c(cn3)C(=O)Nc4cc5c(cc4O)OCO5)N2)C(F)(F)F C01[X(C22H19F3N4O4)] 150 C01 533 Cc1ccc(cc1)[C@H]1C[C@@H](n2c(N1)c(cn2)C(=O)Nc1cc2OCOc2cc1O)C(F)(F)F C[C]1[CH][CH][C]([CH][CH]1)[C@H]1C[C@@H](N2[C]([C]([CH]=N2)C(=O)N[C]2[CH][C]3[C]([CH][C]2O)OCO3)N1)C(F)(F)F C[C]1[CH][CH][C]([CH][CH]1)[C@H]2C[C@@H](N3N=C[C]([C]3N2)C(=O)N[C]4[CH][C]5OCO[C]5[CH][C]4O)C(F)(F)F InChIKey=QJUIASQLAMTACK-AUUYWEPGSA-N InChI=1S/C22H19F3N4O4/c1-11-2-4-12(5-3-11)14-7-19(22(23,24)25)29-20(27-14)13(9-26-29)21(31)28-15-6-17-18(8-16(15)30)33-10-32-17/h2-6,8-9,14,19,27,30H,7,10H2,1H3,(H,28,31)/t14-,19-/m1/s1 InChI=1/C22H19F3N4O4/c1-11-2-4-12(5-3-11)14-7-19(22(23,24)25)29-20(27-14)13(9-26-29)21(31)28-15-6-17-18(8-16(15)30)33-10-32-17/h2-6,8-9,14,19,27,30H,7,10H2,1H3,(H,28,31)/t14-,19-/m1/s1/f/h28H 3338.5133721819 -1659.7302316 1-A 20736.5120 119 414 533 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1253.84 1263.43 1291.36 1338.01 1344.20 1345.99 1374.53 1417.31 1428.03 1465.81 1470.59 1473.23 1546.41 1560.90 1567.74 1584.96 1607.80 1620.42 1625.29 1652.91 1690.87 1699.83 1723.64 1730.12 1742.45 1747.00 1812.96 1822.01 1851.65 1863.17 1889.04 1893.71 1906.12 1912.46 1916.03 1920.68 1934.10 1946.84 1956.41 1973.56 2006.24 2044.36 2053.36 2078.46 2091.94 2103.51 2130.07 2177.72 2196.17 2202.02 2211.45 2255.29 2261.01 2267.83 2273.30 2280.84 2326.08 2347.44 2353.37 2359.91 2391.12 2423.45 2435.85 2463.09 2502.38 2526.39 2551.90 2560.44 2627.32 2642.75 2665.20 2723.89 4610.00 4662.08 4662.20 4682.15 4684.93 4693.28 4724.17 4782.54 4801.17 4804.12 4835.39 4837.70 4863.21 4884.90 4916.74 5002.75 5522.56 5614.56 5940.57 0.426174 0.452883 0.453828 0.363700 -1659.304058 -1659.277348 -1659.276404 -1659.366531 3.022874D-04 MUNgauss RevisionA2.0 retrievium 08-Jan-2021 DUDE Cc1ccc(cc1)[C@H]2C[C@@H](n3c(c(cn3)C(=O)Nc4cc5c(cc4O)OCO5)N2)C(F)(F)F C59513067 RHF 6-31G(d) (6D,10F) C1 460.135840 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|2.088550|2.399310|2.311319|2.554564|3.096528|3.324050|2.831050|3.399798|0.081510|3.452221|4.286585|0.110757|8.300852|5.858293|8.468945|17.761576|12.733369|6.152274|7.930950|8.629682|4.451152|3.477189|2.871720|2.776548|3.171131|4.114606|8.710690|4.123450|2.167722|4.282713|5.671519|3.885166|6.892806|9.149846|8.782209|0.053124|0.058906|0.055547|0.057144|0.066097|0.109211|0.078770|0.093419|0.081912|0.500000| |1.955399|2.222646|2.127066|2.332200|2.811841|3.050383|2.626030|3.077481|0.076983|2.896217|3.216251|0.083409|5.787259|4.923085|7.664847|7.245068|6.622313|9.448512|10.845694|26.100343|9.411142|5.742204|4.344419|4.145974|4.966276|7.793181|15.867726|5.690971|2.924807|5.949839|5.356727|2.858619|5.397208|6.364442|6.610176|0.050724|0.055575|0.051071|0.052814|0.060439|0.101518|0.074140|0.079892|0.069471|0.231039|0.500000| |2.001744|2.263826|2.170783|2.362047|2.796723|3.013311|2.640347|2.993590|0.080267|2.563943|2.541411|0.066839|4.128021|3.779958|4.481523|3.521120|3.995972|6.794113|15.227392|9.432455|8.847859|17.840652|8.918049|5.639995|4.890711|5.621140|7.535645|7.758273|4.660754|12.156453|5.137912|2.203251|4.425313|4.676934|5.042781|0.053692|0.056739|0.050830|0.054147|0.061343|0.097242|0.074251|0.070883|0.063023|0.093619|0.142416|0.500000| |1.446834|1.560372|1.488312|1.566912|1.766174|1.891713|1.756539|1.846194|0.048855|1.740808|1.829514|0.049041|2.889557|2.320386|2.771743|2.679867|3.091702|3.269177|5.364065|5.721596|5.583176|4.881798|5.648974|8.906251|17.722807|8.829650|12.646237|12.141475|4.651834|7.759725|2.911576|1.707153|3.444980|3.837221|3.940056|0.038548|0.041581|0.037983|0.038160|0.041308|0.058733|0.050569|0.048415|0.044130|0.081062|0.117355|0.106472|0.500000| |1.546801|1.686612|1.609447|1.709012|1.952459|2.096602|1.918673|2.061819|0.053446|1.984610|2.155847|0.057507|3.500651|2.754443|3.444308|3.545198|3.936906|3.886486|5.866031|7.280079|6.044413|4.400480|4.201959|5.013231|7.776004|9.928537|35.780280|6.948139|3.178998|5.812423|3.291530|2.026538|3.998769|4.635807|4.692540|0.040661|0.044373|0.040864|0.040987|0.044914|0.065978|0.055086|0.055122|0.049761|0.115104|0.173325|0.100470|0.228496|0.500000| |1.385729|1.490380|1.443311|1.520569|1.682548|1.760512|1.642405|1.762183|0.048522|1.611392|1.603503|0.042771|2.448796|2.022544|2.252777|2.035833|2.453022|2.709981|5.053740|4.086189|3.795559|4.686291|6.744677|6.755505|4.686626|3.809380|5.396274|16.565684|17.575881|16.567388|2.734969|1.479461|3.066459|3.217203|3.424294|0.037851|0.039365|0.035988|0.037372|0.040577|0.053230|0.046516|0.045251|0.041298|0.057164|0.075870|0.116475|0.116293|0.082163|0.500000| 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