Version2.4 2021-05-20T03:57:44Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 23-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(ccc1NC(=O)[C@H]2[C@H]3C[C@@H]([C@@H]2C(=O)[O-])C=C3)S(=O)(=O)NCC(F)(F)F C13469494 RHF 6-31G(d) (6D,7F) c1cc(ccc1NC(=O)[C@H]2[C@H]3C[C@@H]([C@@H]2C(=O)[O-])C=C3)S(=O)(=O)NCC(F)(F)F C01[X(C17H16F3N2O5S1)] 126 C1 456 O=C([C@H]1[C@@H]2C=C[C@H]([C@@H]1C(=O)[O-])C2)Nc1ccc(cc1)S(=O)(=O)NCC(F)(F)F O=C([C@H]1[C@@H]2C=C[C@H]([C@@H]1C(=O)[O-])C2)Nc1ccc(cc1)S(=O)(=O)NCC(F)(F)F [O-]C(=O)[C@H]1[C@@H]2C[C@@H](C=C2)[C@@H]1C(=O)Nc3ccc(cc3)[S](=O)(=O)NCC(F)(F)F InChIKey=VGBDBNWIFUDQBD-OAACRXHESA-M InChI=1S/C17H17F3N2O5S/c18-17(19,20)8-21-28(26,27)12-5-3-11(4-6-12)22-15(23)13-9-1-2-10(7-9)14(13)16(24)25/h1-6,9-10,13-14,21H,7-8H2,(H,22,23)(H,24,25)/p-1/t9-,10+,13+,14+/m1/s1 InChI=1/C17H17F3N2O5S/c18-17(19,20)8-21-28(26,27)12-5-3-11(4-6-12)22-15(23)13-9-1-2-10(7-9)14(13)16(24)25/h1-6,9-10,13-14,21H,7-8H2,(H,22,23)(H,24,25)/p-1/t9-,10+,13+,14+/m1/s1/fC17H16F3N2O5S/h22H/q-1 c1cc(ccc1NC(=O)[C@H]2[C@H]3C[C@@H]([C@@H]2C(=O)[O-])C=C3)S(=O)(=O)NCC(F)(F)F C01[X(C17H16F3N2O5S1)] 126 C01 456 O=C([C@H]1[C@@H]2C=C[C@H]([C@@H]1C(=O)[O-])C2)Nc1ccc(cc1)S(=O)(=O)NCC(F)(F)F O=C([C@H]1[C@@H]2C=C[C@H]([C@@H]1[C]([O])=O)C2)N[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)NCC(F)(F)F [O]C(=O)[C@H]1[C@@H]2C[C@@H](C=C2)[C@@H]1C(=O)N[C]3[CH][CH][C]([CH][CH]3)[S](=O)(=O)NCC(F)(F)F InChIKey=NXCNHCDUANQZHA-OAACRXHESA-N InChI=1S/C17H16F3N2O5S/c18-17(19,20)8-21-28(26,27)12-5-3-11(4-6-12)22-15(23)13-9-1-2-10(7-9)14(13)16(24)25/h1-6,9-10,13-14,21H,7-8H2,(H,22,23)/t9-,10+,13+,14+/m1/s1 InChI=1/C17H16F3N2O5S/c18-17(19,20)8-21-28(26,27)12-5-3-11(4-6-12)22-15(23)13-9-1-2-10(7-9)14(13)16(24)25/h1-6,9-10,13-14,21H,7-8H2,(H,22,23)/t9-,10+,13+,14+/m1/s1/f/h22H 2818.9678175478 -1832.1188268 1-A 17925.4579 108 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4890.49 4922.89 4985.22 5479.67 0.351944 0.374632 0.375576 0.295309 -1831.766882 -1831.744195 -1831.743251 -1831.823518 2.692168D-04 MUNgauss RevisionA2.1 retrievium 20-May-2021 DUDE c1cc(ccc1NC(=O)[C@H]2[C@H]3C[C@@H]([C@@H]2C(=O)[O-])C=C3)S(=O)(=O)NCC(F)(F)F C13469494 RHF 6-31G(d) (6D,10F) C1 417.073203 |X|Y|Z| 41.839991 36.001187 121.978216 56.849968 15 6 7 14 1 |36.858105| |13.882964|36.858105| |7.954387|13.662357|36.858105| |6.886660|7.918915|13.726925|36.858105| |7.886038|6.838113|7.912282|13.792187|36.858105| |13.553208|7.886741|6.833898|7.919622|13.618933|36.858105| |8.055091|5.239739|4.577877|5.154993|7.752643|13.840560|53.358707| |5.168382|3.905546|3.679459|4.318557|6.272698|7.685746|18.935250|36.858105| |4.435428|3.602328|3.613663|4.492073|6.565981|6.523206|11.377573|15.828094|73.516695| |4.065822|3.174895|2.926826|3.246218|4.223406|5.110931|10.899763|12.570021|14.052359|36.858105| |4.043759|3.152621|2.861946|3.111280|3.960946|4.873798|10.045349|9.113646|11.093959|17.577012|0.500000| |3.099839|2.568928|2.449616|2.736138|3.412260|3.767836|6.840148|7.324323|11.672060|12.248404|0.242283|36.858105| |2.954535|2.494399|2.433444|2.771792|3.456146|3.644326|6.325660|6.844934|12.661201|8.538857|0.193770|17.627353|0.500000| |2.900945|2.441821|2.334737|2.584575|3.152903|3.442617|5.962615|5.849989|9.734413|7.944038|0.159965|12.380977|0.235039|36.858105| |2.982974|2.476321|2.295050|2.460238|2.956856|3.388371|5.960368|5.250847|7.907467|7.856759|0.171213|8.485604|0.161125|12.360986|36.858105| |2.761818|2.333770|2.161139|2.285603|2.684113|3.047216|5.119583|4.251867|6.612378|5.585445|0.129813|5.798693|0.123470|8.434380|17.626598|0.500000| |3.903777|3.068969|2.760531|2.947676|3.664263|4.515240|8.796245|7.425343|9.627024|12.147871|0.242548|7.802415|0.155050|8.056147|12.306035|0.239148|36.858105| |4.267445|3.339799|3.006050|3.219107|4.024498|4.980266|9.366376|7.459317|10.012563|8.746555|0.178545|6.199374|0.135309|7.171523|8.881797|0.213369|17.492288|0.500000| |4.003513|3.128852|2.704499|2.765222|3.314159|4.220416|7.733897|5.418265|7.277223|7.301479|0.202924|5.139259|0.113257|4.976979|7.178959|0.175514|12.340127|0.249874|36.858105| |3.248134|2.660449|2.329790|2.358342|2.738712|3.334026|5.670379|4.084556|5.878157|5.316741|0.149320|4.356856|0.097771|4.420406|6.648717|0.181727|8.040789|0.178735|15.605183|73.516695| |5.067544|3.755937|3.110541|3.113105|3.744560|5.087735|9.366139|5.638612|7.401190|6.561363|0.198467|4.424821|0.103459|4.077267|5.095855|0.126354|8.117969|0.198712|15.215772|15.189451|73.516695| |2.653833|2.232056|2.073185|2.209287|2.617632|2.967573|5.127314|4.446227|6.827688|6.775428|0.174638|8.281538|0.162089|8.115183|12.532697|0.238908|7.686456|0.155011|6.121329|10.977427|8.135899|36.858105| |2.694481|2.266450|2.133377|2.313573|2.777440|3.097287|5.402399|4.972142|7.805847|7.821502|0.208266|12.494228|0.237055|8.139689|8.288958|0.162791|6.609766|0.138603|5.138679|8.455167|7.540140|14.402453|36.858105| |4.754413|6.976310|10.864758|6.974613|4.737475|4.196204|4.385133|2.757467|4.897328|2.306885|0.062962|2.004388|0.055590|1.935886|1.905174|0.050577|2.212917|0.066235|2.188078|3.454625|4.365591|1.743242|1.783841|388.023441| |3.828269|4.939715|7.355069|6.479918|4.414255|3.675159|3.964079|2.593498|4.750446|2.167644|0.059006|1.925048|0.054230|1.852376|1.791014|0.047389|2.043909|0.060687|1.985965|3.152914|3.894117|1.650873|1.707315|94.658658|73.516695| |4.384086|6.375802|7.334459|4.974775|3.828535|3.664231|3.977886|2.486977|4.321544|2.141422|0.059440|1.858472|0.051192|1.786842|1.788008|0.047635|2.073805|0.061244|2.104569|3.356653|4.238782|1.656197|1.685808|94.752060|13.554177|73.516695| |4.081313|5.483417|6.951232|5.300827|3.992840|3.643869|3.964882|2.539109|4.512024|2.160982|0.058064|1.899259|0.052236|1.882610|1.859303|0.050129|2.133899|0.064922|2.102827|3.358818|4.119207|1.679484|1.694514|81.789382|13.742966|13.888255|53.358707| |3.718087|4.555057|5.772266|5.215411|4.042153|3.550994|3.932403|2.590391|4.709071|2.188926|0.057777|1.950597|0.053880|1.963290|1.908954|0.051653|2.165391|0.066711|2.082453|3.328680|3.998851|1.704734|1.720151|50.524844|11.369610|8.933543|17.960123|36.858105| |2.954059|3.459573|4.005499|3.696438|3.092051|2.820932|3.272229|2.199694|3.986295|1.913279|0.050538|1.734409|0.047770|1.768032|1.727854|0.047333|1.921981|0.058950|1.858485|3.022774|3.516617|1.548532|1.549976|34.385240|8.104902|7.046365|10.748304|12.628815|36.858105| |2.925660|3.405760|3.697368|3.301950|2.853981|2.715376|3.191690|2.125265|3.779920|1.877574|0.049728|1.693232|0.046146|1.736988|1.724762|0.047661|1.921609|0.059082|1.886077|3.089496|3.571872|1.542578|1.527728|30.636717|6.762161|6.767649|9.368221|8.132527|14.353725|97.533100| |2.686013|3.010089|3.438112|3.367082|2.926601|2.651246|3.144763|2.163423|3.972809|1.889260|0.049399|1.737682|0.047993|1.794343|1.734889|0.047745|1.902936|0.058627|1.812252|2.959476|3.376311|1.546181|1.546275|27.229802|6.716524|5.649319|7.259777|8.200671|14.378976|20.058212|97.533100| |2.591266|3.037879|3.519206|3.246151|2.712832|2.473609|2.898903|1.962955|3.565518|1.723872|0.045962|1.575776|0.043638|1.593081|1.556364|0.042554|1.717562|0.051941|1.670522|2.735085|3.160054|1.413201|1.420519|32.072558|8.038066|6.860702|9.083719|8.083219|14.470946|20.107271|20.103949|97.533100| |17.722360|8.945625|5.645833|4.959610|5.630024|8.899260|10.163504|4.868796|7.120762|4.149571|0.117677|3.109587|0.080434|2.915198|3.119754|0.080667|4.173805|0.124434|4.618000|6.589068|11.213945|2.791432|2.779922|27.876336|5.705376|6.804646|4.775190|3.197314|2.649512|6.047589|5.458480|5.277365|0.500000| |8.972475|17.734811|8.880112|5.635932|4.935466|5.622897|5.778036|3.288106|5.377629|2.802693|0.078201|2.304319|0.061831|2.207083|2.272953|0.060227|2.773266|0.082951|2.910991|4.501210|6.200353|2.069841|2.079743|47.189081|8.084475|12.857247|7.433546|4.266577|3.383584|7.758304|6.497019|6.796176|0.215667|0.500000| |4.961298|5.640009|8.926475|17.742643|8.958868|5.641351|5.666478|3.742262|7.222228|2.889348|0.076724|2.526678|0.072258|2.400851|2.250107|0.058334|2.617453|0.078761|2.433146|3.752523|4.758261|2.037091|2.144407|47.262035|13.320356|8.195453|7.023675|5.379402|3.811558|7.348895|7.930220|7.691463|0.107674|0.124030|0.500000| |5.627311|4.942672|5.641955|8.934302|17.831076|8.902995|9.541841|6.849284|15.103778|4.437512|0.112640|3.727444|0.108584|3.406358|3.056908|0.076178|3.685401|0.111210|3.193428|4.725447|6.180356|2.709836|2.937305|27.856128|6.883916|5.728000|4.654803|3.587110|2.836892|5.840810|6.220374|5.659829|0.124030|0.107378|0.215795|0.500000| |7.651296|4.935053|4.077503|4.272745|5.693527|9.278100|25.347754|9.468208|10.829793|8.022060|0.223578|4.858463|0.119054|4.289999|4.665822|0.111901|7.444197|0.209216|7.536821|9.073219|19.143164|4.040299|4.096457|21.196293|4.719178|4.964684|3.720036|2.669015|2.264318|5.063267|4.874237|4.532193|0.238156|0.116919|0.097694|0.142096|0.500000| |2.494455|2.151282|2.079895|2.292752|2.725884|2.899585|4.796252|4.480656|7.858103|5.615553|0.125623|8.667345|0.199856|17.554346|8.616868|0.198529|5.651089|0.144097|4.006828|6.687338|5.960462|7.170122|7.225219|12.518743|3.022561|2.898094|2.342178|1.800806|1.641061|3.623904|3.772033|3.349862|0.069447|0.054557|0.060107|0.082033|0.095877|0.500000| |3.100951|2.615243|2.529086|2.841496|3.503856|3.757387|6.386094|6.326738|11.126608|7.163854|0.142427|8.634152|0.197734|17.541132|8.604828|0.195957|7.348928|0.217727|4.619129|7.124220|7.023454|5.697980|5.708229|14.796860|3.541076|3.366085|2.779206|2.160969|1.936213|4.259463|4.456484|3.886248|0.084846|0.064945|0.073351|0.106532|0.122733|0.298572|0.500000| |2.427689|2.067678|1.910819|2.006091|2.330892|2.638921|4.426252|3.646227|5.663242|5.110559|0.140638|5.686332|0.123632|5.683285|8.279621|0.201409|5.949855|0.127743|5.596327|11.314258|7.521412|17.763207|8.847302|11.576738|2.734575|2.777934|2.141886|1.587875|1.454042|3.279017|3.258721|2.999411|0.071767|0.053991|0.051514|0.066181|0.098408|0.149802|0.122282|0.500000| |2.489412|2.122095|2.006585|2.167738|2.566537|2.825836|4.789374|4.257349|6.867558|6.025917|0.178936|8.239835|0.199179|5.690929|5.685474|0.124079|4.988768|0.110305|4.295199|7.230180|6.648372|8.852487|17.709353|12.052143|2.901199|2.866826|2.174797|1.612142|1.455778|3.222247|3.257526|3.025840|0.071238|0.054428|0.056204|0.075312|0.100466|0.150883|0.122373|0.201132|0.500000| |4.207330|5.681055|6.290436|4.677939|3.736865|3.596454|3.961688|2.505245|4.368534|2.161219|0.058220|1.886136|0.051356|1.879080|1.882605|0.051071|2.171168|0.066249|2.172812|3.483206|4.279023|1.696383|1.695774|60.950289|10.169198|13.308979|25.917051|9.173930|6.978845|16.589086|10.939988|13.022463|0.103208|0.169059|0.120673|0.088430|0.077398|0.047606|0.056409|0.044361|0.044315|0.500000| |4.147211|4.895031|5.987400|5.666138|4.573326|4.032907|4.434494|2.907669|5.277789|2.426328|0.063162|2.144204|0.058857|2.181922|2.117694|0.057378|2.422821|0.076061|2.303135|3.650673|4.409088|1.861008|1.869551|42.961000|9.380755|7.890943|12.210337|17.554046|9.027533|16.220314|17.098366|13.193917|0.098074|0.122765|0.154454|0.111861|0.082931|0.055143|0.067613|0.047857|0.048208|0.215241|0.500000| 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