Version2.3 2021-04-01T16:29:43Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 13-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)Nc1ccc(cc1)OC(F)F)OC(=O)C2=NN(C(=O)CC2)[C@H]3CCS(=O)(=O)C3 C32669968 RHF 6-31G(d) (6D,7F) C[C@H](C(=O)Nc1ccc(cc1)OC(F)F)OC(=O)C2=NN(C(=O)CC2)[C@H]3CCS(=O)(=O)C3 C01[X(C19H21F2N3O7S1)] 153 C1 526 FC(Oc1ccc(cc1)NC(=O)[C@H](OC(=O)C1=NN(C(=O)CC1)[C@H]1CCS(=O)(=O)C1)C)F FC(Oc1ccc(cc1)NC(=O)[C@H](OC(=O)C1=NN(C(=O)CC1)[C@H]1CCS(=O)(=O)C1)C)F C[C@@H](OC(=O)C1=NN([C@H]2CC[S](=O)(=O)C2)C(=O)CC1)C(=O)Nc3ccc(OC(F)F)cc3 InChIKey=CYJSUHQSFUUGGT-YPMHNXCESA-N InChI=1S/C19H21F2N3O7S/c1-11(17(26)22-12-2-4-14(5-3-12)31-19(20)21)30-18(27)15-6-7-16(25)24(23-15)13-8-9-32(28,29)10-13/h2-5,11,13,19H,6-10H2,1H3,(H,22,26)/t11-,13+/m1/s1 InChI=1/C19H21F2N3O7S/c1-11(17(26)22-12-2-4-14(5-3-12)31-19(20)21)30-18(27)15-6-7-16(25)24(23-15)13-8-9-32(28,29)10-13/h2-5,11,13,19H,6-10H2,1H3,(H,22,26)/t11-,13+/m1/s1/f/h22H C[C@H](C(=O)Nc1ccc(cc1)OC(F)F)OC(=O)C2=NN(C(=O)CC2)[C@H]3CCS(=O)(=O)C3 C01[X(C19H21F2N3O7S1)] 153 C01 526 FC(Oc1ccc(cc1)NC(=O)[C@H](OC(=O)C1=NN(C(=O)CC1)[C@H]1CCS(=O)(=O)C1)C)F FC(O[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C@H](OC(=O)C1=NN(C(=O)CC1)[C@H]1CC[S@@](=O)([O])C1)C)F C[C@@H](OC(=O)C1=NN([C@H]2CC[S]([O])(=O)C2)C(=O)CC1)C(=O)N[C]3[CH][CH][C]([CH][CH]3)OC(F)F InChIKey=CYJSUHQSFUUGGT-YPMHNXCESA-N InChI=1S/C19H21F2N3O7S/c1-11(17(26)22-12-2-4-14(5-3-12)31-19(20)21)30-18(27)15-6-7-16(25)24(23-15)13-8-9-32(28,29)10-13/h2-5,11,13,19H,6-10H2,1H3,(H,22,26)/t11-,13+/m1/s1 InChI=1/C19H21F2N3O7S/c1-11(17(26)22-12-2-4-14(5-3-12)31-19(20)21)30-18(27)15-6-7-16(25)24(23-15)13-8-9-32(28,29)10-13/h2-5,11,13,19H,6-10H2,1H3,(H,22,26)/t11-,13+/m1/s1/f/h22H 3577.1333018649 -2015.4602144 1-A 18329.2284 123 403 526 |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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.19292 -26.31022 -26.31012 -20.63929 -20.60146 -20.58513 -20.57056 -20.56388 -20.56368 -20.53398 -15.66598 -15.66279 -15.60239 -11.45205 -11.41792 -11.39126 -11.36058 -11.32644 -11.31928 -11.31612 -11.28809 -11.28656 -11.28584 -11.27858 -11.27529 -11.27457 -11.27159 -11.23593 -11.22965 -11.22936 -11.22539 -11.22466 -9.17139 -6.85721 -6.85613 -6.85610 -1.67890 -1.60163 -1.50948 -1.47432 -1.45028 -1.43299 -1.41084 -1.39837 -1.38864 -1.35644 -1.25830 -1.21793 -1.15162 -1.14695 -1.11503 -1.07959 -1.04765 -1.02336 -1.01929 -1.00545 -0.96121 -0.94747 -0.93559 -0.90513 -0.86943 -0.85695 -0.84508 -0.83149 -0.82139 -0.79945 -0.79235 -0.78737 -0.77434 -0.76368 -0.74552 -0.73931 -0.72494 -0.71078 -0.70726 -0.69963 -0.69195 -0.68814 -0.68205 -0.67735 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|2.496303|2.708265|0.074938|2.347265|3.709494|3.216681|2.070506|2.012880|1.785930|1.651142|1.680261|1.865445|2.646771|1.455782|3.307177|3.453119|5.868643|4.061333|6.878072|5.584591|6.823000|7.886778|9.043582|13.323902|17.625905|8.741552|4.190224|0.117451|3.511603|2.787733|19.037281|4.122082|4.555505|3.398462|0.074037|0.061305|0.067864|0.072358|0.059636|0.047953|0.043497|0.051643|0.037456|0.303001|0.500000| |3.040208|3.596464|0.101921|3.074653|4.751874|4.188350|2.613954|2.457570|2.132656|1.980227|2.055794|2.342985|3.109784|1.708534|3.939465|4.044781|8.213242|6.197177|10.185809|9.013002|8.868397|8.287557|6.566789|8.772190|8.814537|17.507266|4.237995|0.108886|3.421589|2.799059|20.854795|4.464827|5.198710|3.847336|0.088043|0.073673|0.080217|0.094428|0.071767|0.055977|0.052866|0.065556|0.043326|0.173458|0.215698|0.500000| |3.407075|3.857826|0.111931|3.089729|4.821870|4.011169|2.459109|2.282381|1.976586|1.846245|1.932939|2.216565|2.905271|1.576731|3.620548|3.678712|8.561449|7.162179|13.764137|8.926517|7.946029|6.896029|5.522795|7.542762|8.790748|17.648696|3.660029|0.093176|3.238241|2.618827|18.751843|3.992273|4.816109|3.215155|0.104426|0.081720|0.087668|0.089198|0.066525|0.051756|0.049974|0.062867|0.040238|0.217279|0.202157|0.303459|0.500000| |2.746169|2.756240|0.069022|2.511502|3.864959|3.701011|2.430303|2.561393|2.240863|1.951007|1.889557|2.069162|3.114750|1.670136|3.623357|4.025482|5.956520|3.359088|5.098100|4.109786|7.253450|8.937672|5.597803|9.825639|4.202147|3.599117|8.759549|0.223385|17.594134|8.765889|37.816572|7.249230|8.164041|5.544410|0.077714|0.066402|0.083541|0.087829|0.082157|0.062481|0.047554|0.054623|0.043032|0.121053|0.099673|0.089481|0.087061|0.500000| |3.598911|3.613887|0.086638|3.239917|4.807272|4.864902|3.062140|3.208620|2.681875|2.291974|2.234461|2.511128|3.567649|1.880657|4.076694|4.507434|8.188812|4.343563|6.226111|5.170670|10.034820|9.897653|5.222863|8.062725|4.216330|3.998643|8.796106|0.175363|17.605449|8.877764|46.966160|7.950933|11.843083|6.463386|0.099786|0.083885|0.113723|0.121054|0.106133|0.073401|0.055347|0.065876|0.047890|0.119876|0.096219|0.097911|0.096418|0.301021|0.500000| |2.357880|2.413339|0.060332|2.348031|3.655581|3.614125|2.513435|2.812641|2.535706|2.149189|2.005413|2.133023|3.473118|1.874171|3.977219|4.630191|5.019614|2.691958|4.127810|3.103941|5.298432|6.133350|3.781698|6.896383|2.968261|2.733514|6.753876|0.187116|8.707532|17.588119|57.595108|12.347893|9.696692|6.314831|0.064076|0.058623|0.072191|0.084992|0.092414|0.073604|0.050091|0.054873|0.048371|0.080852|0.074240|0.072357|0.066961|0.212311|0.172893|0.500000| 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