Version2.4 2021-05-27T00:59:12Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 09-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(c(cc1NC(=O)c2ccoc2)C(F)(F)F)[N-]S(=O)(=O)c3ccc4c(c3)OCCO4 C36395722 RHF 6-31G(d) (6D,7F) c1cc(c(cc1NC(=O)c2ccoc2)C(F)(F)F)[N-]S(=O)(=O)c3ccc4c(c3)OCCO4 C01[X(C20H14F3N2O6S1)] 132 C1 512 O=C(c1cocc1)Nc1ccc(c(c1)C(F)(F)F)[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 O=C(c1cocc1)Nc1ccc(c(c1)C(F)(F)F)[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 FC(F)(F)c1cc(NC(=O)c2cocc2)ccc1[N-][S](=O)(=O)c3ccc4OCCOc4c3 InChIKey=HXGSVRHOUNHNJI-UHFFFAOYSA-N InChI=1S/C20H14F3N2O6S/c21-20(22,23)15-9-13(24-19(26)12-5-6-29-11-12)1-3-16(15)25-32(27,28)14-2-4-17-18(10-14)31-8-7-30-17/h1-6,9-11H,7-8H2,(H,24,26)/q-1 InChI=1/C20H14F3N2O6S/c21-20(22,23)15-9-13(24-19(26)12-5-6-29-11-12)1-3-16(15)25-32(27,28)14-2-4-17-18(10-14)31-8-7-30-17/h1-6,9-11H,7-8H2,(H,24,26)/q-1/f/h24H c1cc(c(cc1NC(=O)c2ccoc2)C(F)(F)F)[N-]S(=O)(=O)c3ccc4c(c3)OCCO4 C01[X(C20H14F3N2O6S1)] 132 C01 512 O=C(c1cocc1)Nc1ccc(c(c1)C(F)(F)F)[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 O=C([C]1=COC=[CH]1)N[C]1[CH][CH][C]([C]([CH]1)C(F)(F)F)[N][S@]([O])(=O)[C]1[CH][CH][C]2[C]([CH]1)OCCO2 [O][S](=O)([N][C]1[CH][CH][C]([CH][C]1C(F)(F)F)NC(=O)c2cocc2)[C]3[CH][CH][C]4OCCO[C]4[CH]3 InChIKey=BJSWMTIZEBUFHP-UHFFFAOYSA-N InChI=1S/C20H14F3N2O6S/c21-20(22,23)15-9-13(24-19(26)12-5-6-29-11-12)1-3-16(15)25-32(27,28)14-2-4-17-18(10-14)31-8-7-30-17/h1-6,9-11H,7-8H2,(H,24,26) InChI=1/C20H14F3N2O6S/c21-20(22,23)15-9-13(24-19(26)12-5-6-29-11-12)1-3-16(15)25-32(27,28)14-2-4-17-18(10-14)31-8-7-30-17/h1-6,9-11H,7-8H2,(H,24,26)/f/h24H 3312.7867949656 -2019.3654394 1-A 24242.4231 120 392 512 |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| -92.04291 -26.21350 -26.20393 -26.20253 -20.57792 -20.51369 -20.50918 -20.44003 -20.38631 -20.38246 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|1.888917|2.173043|2.455651|2.269094|1.947801|1.802816|2.163602|1.480704|2.671351|1.333540|1.233845|1.154607|2.091262|1.281574|2.448803|4.848332|6.022781|5.985973|4.041662|22.930194|5.264423|5.235149|4.613999|5.246645|8.053473|13.963865|7.941406|5.209019|12.056382|7.978024|13.594716|73.516695| |17.691385|8.994493|5.599257|4.967715|5.681769|8.925029|9.701119|5.680931|9.397535|4.257147|3.497164|2.957730|5.338857|3.656400|3.570538|7.227000|7.142505|7.137603|5.662072|26.903666|6.712802|6.751456|2.815385|2.570077|2.168325|2.003378|2.113927|2.483220|3.396416|1.699555|1.635733|3.117672|0.500000| |9.013969|17.776185|8.848568|5.632982|4.972051|5.649387|5.675385|3.533995|6.271631|2.843849|2.467199|2.171529|3.922649|2.568373|4.079625|7.488090|8.480820|8.439211|9.460704|50.114340|12.195122|12.454866|4.253681|3.595752|2.865170|2.630057|2.857467|3.586446|4.451518|2.146507|2.046202|3.934873|0.218502|0.500000| |5.688644|4.970518|5.585549|8.939495|17.759849|8.997100|9.817984|5.609289|9.119220|4.251878|3.303587|2.897240|5.527494|3.932265|7.141183|18.865756|11.797498|11.911272|5.761454|22.775665|5.252266|5.201330|2.718718|2.737682|2.343820|2.073361|2.067361|2.323383|3.253953|1.686036|1.659536|3.271688|0.124871|0.107905|0.500000| |6.488886|4.553154|3.991787|4.480579|6.316398|9.160493|26.076967|9.477266|10.889846|7.648041|4.906348|4.245561|8.649535|7.272516|3.514412|8.020016|6.654689|7.048317|4.255039|19.066669|4.537416|4.736885|2.214739|2.118021|1.850166|1.708384|1.759231|1.985629|2.857953|1.472951|1.424863|2.723713|0.175638|0.106391|0.168067|0.500000| |3.213453|2.647916|2.398592|2.549795|3.049221|3.561535|6.146114|6.484093|11.913446|8.489299|17.822076|8.799010|10.429503|5.864438|2.229433|5.177761|4.719542|4.453563|2.805979|13.426075|3.441596|3.243534|1.634485|1.605528|1.444797|1.340047|1.357216|1.488401|2.233485|1.167942|1.154809|2.185846|0.094741|0.068022|0.085685|0.116408|0.500000| |2.448611|2.085368|1.932951|2.061589|2.414675|2.704506|4.582808|4.061310|6.605048|5.811431|8.620281|17.838844|16.477574|6.054274|1.861971|4.388862|3.903615|3.841474|2.314982|11.155662|2.799378|2.748372|1.389608|1.364199|1.246994|1.170607|1.187049|1.287215|1.976966|1.043650|1.026774|1.929736|0.071372|0.054172|0.069461|0.095644|0.193918|0.500000| |3.583569|2.901530|2.712307|3.046714|3.876964|4.419693|8.650191|6.228536|8.096553|8.598882|5.813775|6.049235|16.557175|17.825773|2.668877|6.429689|5.237286|5.510657|3.114533|14.345110|3.447337|3.565604|1.753687|1.708417|1.535688|1.431071|1.458436|1.604452|2.403124|1.260335|1.225772|2.327481|0.099660|0.071766|0.115896|0.220424|0.123266|0.130492|0.500000| |3.126564|3.877872|5.070118|4.485961|3.408696|2.974099|3.324075|2.232158|4.103048|1.908142|1.720371|1.564597|2.827364|1.784481|5.031669|8.665205|14.530181|11.368905|9.920992|46.686651|10.148469|8.068571|8.928311|17.774202|8.917648|5.644601|4.957131|5.654946|6.500608|3.208290|3.355891|7.527429|0.075844|0.104360|0.085677|0.062987|0.047731|0.040056|0.050436|0.500000| |2.229469|2.597888|3.091408|2.906195|2.409150|2.158921|2.540154|1.738149|3.172649|1.537270|1.411588|1.306573|2.361343|1.461594|3.294277|6.349901|8.780356|7.887147|5.255527|27.591168|6.343821|5.700617|5.640448|8.889167|17.727723|8.981032|5.667102|4.957127|7.499687|4.073685|4.847364|13.210098|0.056143|0.071464|0.063199|0.049127|0.039161|0.033886|0.041376|0.212874|0.500000| |2.729133|3.373687|3.651087|2.984552|2.509269|2.420132|2.807208|1.861824|3.311730|1.646349|1.498200|1.388036|2.524790|1.571649|2.893457|5.426851|6.610516|7.049304|6.348509|47.542598|9.393725|13.619556|8.924096|5.639320|4.959859|5.656707|8.943707|17.765389|13.105493|4.843816|4.053051|7.485209|0.070740|0.103355|0.062450|0.055541|0.041294|0.035864|0.044708|0.124300|0.107663|0.500000| |1.677219|1.902054|2.045730|1.865030|1.650341|1.576383|1.924034|1.314279|2.342631|1.201762|1.117762|1.055820|1.917377|1.165744|1.922876|3.868944|4.484687|4.699662|3.234410|19.119649|4.404821|4.855279|3.412268|3.232793|3.735256|5.128523|5.928588|4.365108|16.905885|17.604018|8.830813|10.168619|0.044290|0.055151|0.043172|0.038456|0.030848|0.027717|0.033148|0.076146|0.092690|0.117165|0.500000| 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