Version2.1 2021-01-09T21:35:52Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 02-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](C(=O)Nc1ccccc1C(F)(F)F)Sc2nnc(n2C[C@H]3CCCO3)CCC(=O)N C28946063 RHF 6-31G(d) (6D,7F) C[C@H](C(=O)Nc1ccccc1C(F)(F)F)Sc2nnc(n2C[C@H]3CCCO3)CCC(=O)N C01[X(C20H24F3N5O3S1)] 162 C1 532 NC(=O)CCc1nnc(n1C[C@H]1CCCO1)S[C@@H](C(=O)Nc1ccccc1C(F)(F)F)C NC(=O)CCc1nnc(n1C[C@H]1CCCO1)S[C@@H](C(=O)Nc1ccccc1C(F)(F)F)C C[C@@H](Sc1nnc(CCC(N)=O)n1C[C@H]2CCCO2)C(=O)Nc3ccccc3C(F)(F)F InChIKey=WDEOPZKRBHGQGA-CHWSQXEVSA-N InChI=1S/C20H24F3N5O3S/c1-12(18(30)25-15-7-3-2-6-14(15)20(21,22)23)32-19-27-26-17(9-8-16(24)29)28(19)11-13-5-4-10-31-13/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H2,24,29)(H,25,30)/t12-,13-/m1/s1 InChI=1/C20H24F3N5O3S/c1-12(18(30)25-15-7-3-2-6-14(15)20(21,22)23)32-19-27-26-17(9-8-16(24)29)28(19)11-13-5-4-10-31-13/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H2,24,29)(H,25,30)/t12-,13-/m1/s1/f/h25H,24H2 C[C@H](C(=O)Nc1ccccc1C(F)(F)F)Sc2nnc(n2C[C@H]3CCCO3)CCC(=O)N C01[X(C20H24F3N5O3S1)] 162 C01 532 NC(=O)CCc1nnc(n1C[C@H]1CCCO1)S[C@@H](C(=O)Nc1ccccc1C(F)(F)F)C NC(=O)CC[C]1[N][N][C](N1C[C@H]1CCCO1)S[C@@H](C(=O)N[C]1[CH][CH][CH][CH][C]1C(F)(F)F)C C[C@@H](S[C]1[N][N][C](CCC(N)=O)N1C[C@H]2CCCO2)C(=O)N[C]3[CH][CH][CH][CH][C]3C(F)(F)F InChIKey=WDEOPZKRBHGQGA-CHWSQXEVSA-N InChI=1S/C20H24F3N5O3S/c1-12(18(30)25-15-7-3-2-6-14(15)20(21,22)23)32-19-27-26-17(9-8-16(24)29)28(19)11-13-5-4-10-31-13/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H2,24,29)(H,25,30)/t12-,13-/m1/s1 InChI=1/C20H24F3N5O3S/c1-12(18(30)25-15-7-3-2-6-14(15)20(21,22)23)32-19-27-26-17(9-8-16(24)29)28(19)11-13-5-4-10-31-13/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H2,24,29)(H,25,30)/t12-,13-/m1/s1/f/h25H,24H2 3522.7398477719 -1964.032935 1-A 20128.8985 123 409 532 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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 7798.4129 32265.0573 34026.6378 0.99998 0.00278 0.00560 -0.00266 0.99976 -0.02197 -0.00566 0.02195 0.99974 1 0.01111 0.00268 0.00255 0.23142 0.05593 0.05304 4.01 11.88 18.10 34.14 39.23 39.79 50.62 60.96 67.03 73.29 98.95 108.25 113.84 128.63 143.96 163.49 201.86 216.35 248.12 291.36 301.65 314.33 337.26 354.93 368.14 387.39 403.41 419.81 462.72 471.82 501.87 525.43 539.71 565.62 582.75 642.62 697.15 706.00 717.92 748.67 762.12 778.79 832.35 837.31 867.90 920.87 923.10 927.50 935.87 945.56 998.25 1028.82 1055.04 1078.82 1120.23 1135.05 1139.72 1170.35 1195.97 1212.74 1225.01 1243.83 1255.09 1265.29 1281.22 1325.32 1363.52 1391.41 1414.19 1429.12 1431.26 1473.46 1508.64 1537.82 1571.80 1574.11 1594.66 1600.21 1622.32 1622.68 1628.77 1641.45 1678.40 1682.45 1719.55 1727.74 1730.64 1757.91 1766.17 1784.59 1804.48 1837.51 1852.08 1867.92 1890.30 1897.06 1918.91 1920.27 1934.92 1971.88 1980.95 1984.82 1999.76 2012.12 2021.36 2061.39 2078.56 2080.85 2112.11 2121.45 2137.16 2141.90 2158.48 2204.10 2210.11 2236.45 2249.71 2253.56 2265.00 2280.52 2336.58 2340.33 2350.56 2353.31 2357.13 2357.65 2374.16 2377.89 2386.35 2422.84 2423.89 2484.68 2541.04 2580.95 2587.74 2623.00 2827.53 2843.93 4609.73 4624.64 4632.68 4638.74 4645.12 4661.43 4691.41 4695.95 4703.16 4706.07 4726.61 4728.05 4756.75 4759.36 4765.09 4777.02 4788.19 4850.45 4877.61 4917.11 4967.56 5526.39 5594.36 5717.21 0.475487 0.505343 0.506287 0.404419 -1963.557448 -1963.527592 -1963.526648 -1963.628516 3.416669D-04 MUNgauss RevisionA2.0 retrievium 09-Jan-2021 DUDE C[C@H](C(=O)Nc1ccccc1C(F)(F)F)Sc2nnc(n2C[C@H]3CCCO3)CCC(=O)N C28946063 RHF 6-31G(d) (6D,10F) C1 471.155196 |X|Y|Z| 53.010641 41.707389 124.817015 65.105341 21 6 7 8 16 15 4 1 1 |36.858105| |12.501775|36.858105| |8.860621|17.647711|0.500000| |7.556029|12.469916|0.246078|36.858105| |6.742069|7.992276|0.164761|15.929730|73.516695| |5.189167|7.853419|0.211249|13.968753|14.947555|53.358707| |3.863975|5.029908|0.135509|7.699089|11.762353|18.401244|36.858105| |3.577177|4.236592|0.110809|6.314106|11.663347|10.645507|13.712792|36.858105| |2.843439|3.249074|0.086545|4.351949|8.100155|7.010310|7.923010|13.771684|36.858105| |2.508432|2.906159|0.079136|3.703271|6.568368|6.169760|6.818162|7.916546|13.776263|36.858105| |2.600739|3.126846|0.086789|3.931691|6.587072|7.007753|7.893003|6.888007|7.992147|13.784026|36.858105| |3.125764|3.978256|0.111386|5.203070|8.120925|10.656612|13.610557|7.931825|6.894156|7.916982|13.742171|36.858105| |3.021759|3.937079|0.114715|4.634577|6.923337|9.006233|7.539613|5.025149|4.463835|5.048349|7.641629|12.657391|36.858105| |2.501725|3.103637|0.090233|3.512623|5.499451|6.200080|5.226917|4.011434|3.881272|4.688335|7.103648|8.111394|14.432018|97.533100| |3.206607|4.228654|0.132375|4.658350|6.663475|9.100899|6.448206|4.462106|3.851532|4.118775|5.531653|8.096642|14.280195|20.135573|97.533100| |3.185074|4.254332|0.119965|4.856370|7.234555|8.636660|6.349371|4.446996|3.878582|4.177126|5.631968|8.110221|14.403433|20.150739|20.161189|97.533100| |6.785047|10.363140|0.222991|7.058122|10.077514|7.679443|4.157065|3.476570|2.828358|2.639582|2.901154|3.621905|3.839907|6.983682|8.863535|10.359764|388.023441| |5.572946|6.957276|0.199028|4.722399|6.945796|5.751498|3.272539|2.781826|2.344059|2.234668|2.464671|2.994972|3.305018|6.271825|8.099872|8.560335|76.811305|36.858105| |5.183016|6.352600|0.216431|4.398262|6.350938|5.658508|3.217336|2.721286|2.300875|2.205514|2.444600|2.972381|3.320472|6.334448|8.592931|8.216202|49.854589|14.860539|53.358707| |4.013297|4.431782|0.140977|3.353809|5.093682|4.369993|2.624902|2.279785|1.978822|1.915418|2.105604|2.482905|2.769391|5.494456|7.066479|6.774447|35.139895|8.928578|19.034828|53.358707| 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|4.923628|7.686303|0.243439|9.465237|10.889838|26.075502|9.255872|5.819131|4.297774|4.033227|4.790860|7.284727|7.477989|11.184613|20.022729|15.933488|41.390564|4.685373|6.562428|4.929708|3.197867|4.803736|3.019504|2.852507|0.073814|2.445790|2.616194|3.036104|5.963105|2.559997|2.304913|1.957327|3.324089|2.440788|0.131043|0.118387|0.117385|0.500000| |3.997034|4.513067|0.114413|6.881112|14.337539|9.762823|8.946424|17.817451|8.933673|5.646857|4.967608|5.650761|4.094692|7.505942|8.603177|8.548595|25.115317|2.806443|3.718163|3.113778|2.147754|3.222472|2.209998|2.088786|0.053551|1.935015|2.118217|2.283693|4.151774|1.839895|1.747533|1.538540|2.631049|1.963453|0.117531|0.110859|0.090867|0.147463|0.500000| 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