Version2.1 2021-01-09T21:26:40Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 19-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(=O)[NH+]=c1ccc-2c(cc(oc2c1)O)COC(=O)CCNS(=O)(=O)c3ccc(cc3)F C32738669 RHF 6-31G(d) (6D,7F) CC(=O)[NH+]=c1ccc-2c(cc(oc2c1)O)COC(=O)CCNS(=O)(=O)c3ccc(cc3)F C01[X(C21H24F1N2O7S1)] 162 C1 532 O=C(OCc1cc(O)oc2-c1ccc(=[NH+]C(=O)C)c2)CCNS(=O)(=O)c1ccc(cc1)F O=C(OCc1cc(O)oc2-c1ccc(=[NH+]C(=O)C)c2)CCNS(=O)(=O)c1ccc(cc1)F CC(=O)[NH+]=C1CCC2=C(COC(=O)CCN[S](=O)(=O)c3ccc(F)cc3)C=C(O)OC2C1 InChIKey=NMEDARXXKUVYIH-UHFFFAOYSA-O InChI=1S/C21H23FN2O7S/c1-13(25)24-16-4-7-18-14(10-21(27)31-19(18)11-16)12-30-20(26)8-9-23-32(28,29)17-5-2-15(22)3-6-17/h2-3,5-6,10,19,23,27H,4,7-9,11-12H2,1H3/p+1 InChI=1/C21H23FN2O7S/c1-13(25)24-16-4-7-18-14(10-21(27)31-19(18)11-16)12-30-20(26)8-9-23-32(28,29)17-5-2-15(22)3-6-17/h2-3,5-6,10,19,23,27H,4,7-9,11-12H2,1H3/p+1/fC21H24FN2O7S/h24H/q+1 CC(=O)[NH+]=c1ccc-2c(cc(oc2c1)O)COC(=O)CCNS(=O)(=O)c3ccc(cc3)F C01[X(C21H24F1N2O7S1)] 162 C01 532 O=C(OCc1cc(O)oc2-c1ccc(=[NH+]C(=O)C)c2)CCNS(=O)(=O)c1ccc(cc1)F O=C(OCC1=C2CC[C]([NH]C(=O)C)C[C@@H]2OC(=C1)O)CCN[S@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)F CC(=O)N[C]1CCC2=C(COC(=O)CCN[S]([O])(=O)[C]3[CH][CH][C](F)[CH][CH]3)C=C(O)O[C@H]2C1 InChIKey=WDGOSMLJXDOUPV-IBGZPJMESA-N InChI=1S/C21H24FN2O7S/c1-13(25)24-16-4-7-18-14(10-21(27)31-19(18)11-16)12-30-20(26)8-9-23-32(28,29)17-5-2-15(22)3-6-17/h2-3,5-6,10,19,27H,4,7-9,11-12H2,1H3,(H,24,25)(H,23,28,29)/t19-/m0/s1 InChI=1/C21H24FN2O7S/c1-13(25)24-16-4-7-18-14(10-21(27)31-19(18)11-16)12-30-20(26)8-9-23-32(28,29)17-5-2-15(22)3-6-17/h2-3,5-6,10,19,27H,4,7-9,11-12H2,1H3,(H,24,25)(H,23,28,29)/t19-/m0/s1/f/h23-24H 3238.3087805256 -1938.7903525 1-A 31735.6811 122 410 532 |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| 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1820.05 1835.82 1848.35 1848.62 1867.25 1871.36 1905.19 1929.84 1938.31 1945.68 1959.88 2016.08 2018.65 2030.41 2070.26 2084.21 2092.60 2101.48 2117.02 2127.21 2148.66 2163.60 2178.45 2212.87 2238.23 2245.03 2245.99 2253.61 2280.74 2285.83 2293.45 2297.38 2302.36 2320.21 2321.80 2358.58 2364.89 2393.82 2409.76 2422.22 2540.48 2569.54 2597.46 2623.79 2747.47 2889.82 3027.13 4544.20 4591.25 4610.63 4614.73 4631.55 4661.57 4687.48 4700.06 4728.30 4730.72 4742.19 4758.47 4767.29 4769.37 4803.65 4829.00 4893.73 4898.80 4913.98 4923.09 4938.55 5445.77 5533.04 5886.83 0.475299 0.504519 0.505463 0.407658 -1938.315053 -1938.285834 -1938.284890 -1938.382694 3.280362D-04 MUNgauss RevisionA2.0 retrievium 09-Jan-2021 DUDE CC(=O)[NH+]=c1ccc-2c(cc(oc2c1)O)COC(=O)CCNS(=O)(=O)c3ccc(cc3)F C32738669 RHF 6-31G(d) (6D,10F) C1 467.128826 |X|Y|Z| 44.601141 34.076770 169.069433 63.575507 23 6 7 8 16 19 1 2 1 |36.858105| |12.701024|36.858105| |7.933284|16.238432|73.516695| |7.720095|13.038841|14.842061|53.358707| |7.566581|9.100004|10.825795|25.863265|0.500000| |5.113931|7.661351|11.876452|19.965038|0.269677|36.858105| |4.214800|6.240138|12.085384|10.478561|0.157673|12.712524|36.858105| |3.192917|4.198406|7.858043|6.921037|0.118461|7.563555|12.405910|36.858105| |2.873563|3.604354|6.443293|6.142998|0.112177|6.484432|7.519611|12.601297|36.858105| |2.400407|2.892833|5.211565|4.687750|0.088370|4.472430|5.053280|7.436548|14.301769|36.858105| |2.200075|2.566248|4.517565|4.161657|0.081492|3.779344|3.893141|4.932550|7.912195|13.017847|36.858105| |2.306958|2.655027|4.542303|4.432885|0.089499|3.984613|3.783927|4.502017|6.897461|7.945455|14.326485|36.858105| |2.699951|3.147455|5.242922|5.559712|0.113893|5.180826|4.513063|5.172190|7.849191|6.931040|8.133032|14.147632|73.516695| |3.163077|3.906920|6.568246|7.223208|0.139007|7.660965|6.609425|7.415429|12.596932|7.925433|7.089493|8.240617|24.035256|36.858105| 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|1.021071|1.105813|2.008831|1.587478|0.031415|1.266801|1.343214|1.500624|1.559678|1.725959|1.732237|1.590031|2.602805|1.428945|1.316353|2.781788|1.933074|3.843092|2.491546|4.464268|2.836294|3.560357|5.505744|33.686117|7.848358|6.821979|7.946204|13.797871|36.858105| |1.026332|1.112928|2.024591|1.596949|0.031578|1.274970|1.353926|1.509279|1.579113|1.758338|1.774864|1.618924|2.631950|1.447584|1.323620|2.834995|1.974289|3.878414|2.510292|4.561248|2.778450|3.423617|4.963005|30.093142|6.619853|6.621331|6.971851|8.022403|13.788920|36.858105| |1.085843|1.182544|2.150044|1.705966|0.033712|1.369827|1.456386|1.634850|1.732381|1.957653|1.995469|1.800489|2.888683|1.582595|1.429810|3.155771|2.213963|4.376933|2.853832|5.173004|3.150884|3.867278|5.400406|33.628655|6.851450|7.895591|7.946265|6.841941|7.869339|13.817386|36.858105| |1.153388|1.261225|2.287238|1.833845|0.036243|1.483367|1.576568|1.793616|1.917177|2.194421|2.249065|2.015777|3.204118|1.740327|1.562317|3.531864|2.500953|5.108284|3.390268|5.961280|3.939529|4.992004|7.185150|49.434633|8.890021|11.622773|13.730201|7.892656|6.841097|8.021468|13.767677|36.858105| |0.972959|1.051287|1.914886|1.500202|0.029677|1.191003|1.263493|1.394441|1.452098|1.603054|1.615183|1.480947|2.421925|1.338631|1.229495|2.595400|1.785980|3.442015|2.194689|4.030798|2.364167|2.822307|3.991682|23.263073|5.291939|5.291995|4.698937|5.327410|8.192481|14.413316|8.196549|5.324955|97.533100| |17.550589|8.915381|10.966066|9.475048|0.210547|4.755860|3.834313|2.978991|2.785912|2.351050|2.197336|2.330539|4.848186|3.155870|3.882932|3.773205|2.067621|3.315233|1.675443|2.914035|1.533434|1.382967|1.751991|8.598571|2.042456|2.260260|1.127057|1.055215|1.002164|1.010072|1.070761|1.136125|2.156906|0.500000| |17.556070|8.914030|10.929204|9.497721|0.205934|4.814713|3.904285|3.070168|2.766051|2.319566|2.137051|2.260964|4.733500|3.049655|3.904349|3.649251|2.060951|3.353690|1.698912|2.939153|1.567215|1.411702|1.796458|8.752194|2.091134|2.284987|1.139439|1.070249|1.012329|1.013557|1.069876|1.138915|2.158659|0.300356|0.500000| |17.654054|9.043512|13.248970|7.672795|0.148270|4.179462|3.726717|2.884732|2.577583|2.193025|2.006748|2.075212|4.224800|2.756789|3.300688|3.344205|1.986481|3.190721|1.634528|2.871726|1.494322|1.359821|1.720706|8.380024|1.993818|2.181642|1.102798|1.038224|0.988100|0.993507|1.047902|1.108207|2.125936|0.299652|0.299277|0.500000| |4.115045|6.027601|12.403375|9.196813|0.142677|9.165709|17.482040|8.741331|6.673037|4.837676|3.807968|3.633292|7.417043|6.030945|6.061858|5.228503|4.121890|5.810839|2.798831|4.947898|2.360415|2.055662|2.477190|11.774555|2.708378|3.126432|1.532542|1.406454|1.324413|1.344297|1.449729|1.559174|2.835201|0.106855|0.101666|0.103296|0.500000| |2.885784|3.719702|7.268317|5.685539|0.098499|5.571903|8.985677|17.640654|8.824430|6.836248|4.508125|3.913031|7.451669|5.510715|4.942824|5.479379|6.723267|8.807952|4.096770|7.214840|3.238972|2.720315|3.164217|14.474216|3.279385|3.824650|1.850422|1.681248|1.561340|1.574109|1.705343|1.865060|3.274183|0.074702|0.076478|0.074395|0.216694|0.500000| |1.965872|2.256859|4.000325|3.563229|0.070133|3.129419|3.253672|3.999902|5.642000|8.588110|17.794621|9.166309|10.249843|5.089691|3.660445|12.948198|6.974612|11.816577|4.918857|7.510005|4.147057|3.243889|3.812124|19.041110|4.129267|5.665192|2.374357|2.034154|1.861152|1.924350|2.197127|2.497899|3.918865|0.054657|0.053068|0.050360|0.089806|0.106496|0.500000| |3.614207|4.418615|7.038591|8.770817|0.175214|9.116670|6.492393|6.695860|6.925922|4.950922|4.383802|5.010546|13.104245|8.893673|17.491880|7.168375|3.771101|6.141494|2.819297|4.576663|2.554594|2.135517|2.667570|12.802862|3.005204|3.443299|1.597786|1.458560|1.345827|1.343721|1.446706|1.589559|2.797249|0.096156|0.102998|0.085118|0.140559|0.135067|0.098056|0.500000| |2.152309|2.376388|3.974211|3.924740|0.082899|3.295129|2.970186|3.263722|4.276219|4.457336|6.102503|10.127348|15.251094|5.380333|4.340563|35.670717|3.422724|5.983221|2.768278|4.380831|2.620831|2.186367|2.782699|14.291616|3.310265|4.092956|1.779862|1.583532|1.459328|1.482110|1.635534|1.816102|3.068813|0.061529|0.059337|0.053693|0.079575|0.080116|0.149955|0.115577|0.500000| |2.005291|2.362913|4.386898|3.583185|0.067599|3.178104|3.717822|4.860434|5.919177|8.947785|6.855630|4.663536|7.085490|4.314979|3.333212|6.659340|17.603576|16.532746|7.345225|13.232576|4.778360|3.828466|4.123188|19.173724|4.082192|5.360015|2.473326|2.141301|1.978458|2.053325|2.331321|2.610598|4.195663|0.054513|0.053465|0.052323|0.105262|0.150554|0.197456|0.089735|0.089730|0.500000| |2.211782|2.667192|5.034965|4.040776|0.074427|3.685657|4.652186|6.949886|7.083904|8.790418|5.512840|4.200235|7.051038|4.559256|3.721069|5.916440|17.669474|16.556347|7.214744|12.862830|4.733146|3.756033|4.079098|18.188172|3.969563|4.884284|2.305953|2.041585|1.875269|1.904008|2.105118|2.348719|3.898913|0.058834|0.059292|0.057668|0.124770|0.248668|0.139704|0.103522|0.082633|0.303254|0.500000| |1.621382|1.830005|3.313665|2.749007|0.053512|2.331330|2.539965|3.191866|3.372798|3.956262|3.676015|3.190307|5.172123|2.816454|2.514511|5.153083|4.812823|12.935115|9.019982|11.074727|17.550430|8.827980|9.632105|34.961907|7.338134|9.031562|3.662231|3.101277|2.608996|2.504862|2.758724|3.363278|4.850870|0.043491|0.045011|0.042516|0.066039|0.091732|0.105228|0.074901|0.072439|0.117009|0.126501|0.500000| |1.551036|1.741271|3.135589|2.627210|0.051562|2.219717|2.379529|2.933063|3.287100|4.066592|4.129258|3.489317|5.334192|2.818580|2.433042|5.805946|4.873247|13.227758|8.993536|10.887645|17.604329|8.828584|9.558956|42.012053|7.935702|13.389330|4.280860|3.369437|2.822397|2.790315|3.225177|4.127892|5.319154|0.042120|0.042780|0.040605|0.063252|0.083352|0.128140|0.070699|0.079386|0.127320|0.117372|0.304731|0.500000| |1.383709|1.544655|2.827444|2.263674|0.044102|1.874899|2.051306|2.440315|2.591061|3.064097|2.973754|2.540043|4.026349|2.227709|1.968937|4.237348|3.828429|8.530705|6.915157|12.150473|8.830783|17.594454|12.300552|47.791026|8.161400|11.625953|6.212860|4.654850|3.886935|3.911134|4.657753|6.193624|7.143573|0.037481|0.037903|0.036772|0.055740|0.072211|0.090983|0.056186|0.059547|0.108844|0.100331|0.173216|0.209915|0.500000| |1.431834|1.604003|2.952176|2.338304|0.045277|1.938957|2.148319|2.579275|2.629174|3.011907|2.788682|2.417326|3.954860|2.225157|2.010366|3.964045|3.788518|8.434703|6.894559|12.295106|8.838542|17.623963|12.588971|38.317281|7.559034|8.466087|4.681996|4.025328|3.383584|3.223343|3.506471|4.238867|6.113414|0.038410|0.039403|0.038139|0.057522|0.077277|0.081547|0.058213|0.056465|0.101856|0.105478|0.211333|0.173402|0.305183|0.500000| |1.282074|1.411627|2.563645|2.059497|0.040455|1.681069|1.805492|2.109677|2.169933|2.427265|2.351710|2.127399|3.500545|1.917450|1.766171|3.612922|2.814334|6.147155|4.262876|7.016802|5.960138|8.999785|25.986020|60.949091|13.274460|10.180998|6.160426|5.541918|4.100526|3.546387|3.666807|4.595344|6.496376|0.034538|0.035599|0.034137|0.048090|0.061099|0.068792|0.051567|0.052117|0.075339|0.076534|0.164764|0.146502|0.188167|0.234807|0.500000| |1.065732|1.154922|2.089918|1.667469|0.033048|1.335072|1.410832|1.590573|1.648336|1.818932|1.819296|1.681227|2.765188|1.506954|1.396864|2.939715|2.029939|4.147271|2.691832|4.658238|3.248697|4.144716|7.432810|47.333994|13.043449|8.124676|8.900852|17.748508|8.937064|5.682217|4.938757|5.629840|9.629294|0.028958|0.029528|0.028549|0.038186|0.045681|0.053826|0.040147|0.042894|0.056343|0.054749|0.085712|0.089468|0.115489|0.108095|0.165794|0.500000| |0.974738|1.051824|1.911078|1.503771|0.029782|1.194287|1.264215|1.402770|1.447591|1.586369|1.585752|1.465832|2.418831|1.331772|1.236080|2.565074|1.763953|3.472793|2.225911|4.000017|2.503140|3.072551|4.725161|27.749182|6.832281|5.711531|5.632572|8.867153|17.751518|8.950103|5.633020|4.938661|16.758428|0.026556|0.026875|0.026264|0.034614|0.040509|0.046942|0.035126|0.037594|0.049936|0.047887|0.065132|0.068716|0.090825|0.083089|0.100506|0.213133|0.500000| |1.079916|1.175660|2.139323|1.693342|0.033462|1.357524|1.443015|1.610936|1.713957|1.938714|1.986385|1.788880|2.861354|1.571560|1.414233|3.140674|2.183873|4.238239|2.726370|4.999991|2.909280|3.434506|4.610209|27.698030|5.743764|6.886624|5.633553|4.939078|5.631941|8.959687|17.751521|8.857348|16.760328|0.029658|0.029464|0.028974|0.040162|0.046712|0.061059|0.039490|0.045191|0.064778|0.057504|0.070648|0.083092|0.115115|0.087335|0.086761|0.107340|0.124521|0.500000| |1.208853|1.326503|2.401915|1.940176|0.038350|1.577855|1.675693|1.918449|2.082859|2.423605|2.522499|2.235608|3.497698|1.887897|1.673393|3.926813|2.769486|5.703769|3.771177|6.528633|4.343722|5.207990|7.017170|47.177002|8.229186|13.467893|8.920522|5.632097|4.939353|5.681893|8.920563|17.761928|9.623792|0.033152|0.033096|0.032159|0.046127|0.055277|0.079390|0.047130|0.055514|0.081246|0.070848|0.099805|0.131818|0.185914|0.118148|0.119346|0.124073|0.107350|0.212709|0.500000| |4.448851|6.716057|14.432905|9.601437|0.144664|8.962029|17.630245|8.730066|5.481188|4.087095|3.243266|3.150091|6.506602|4.867823|5.641580|4.644541|3.667195|5.495324|2.694951|4.725327|2.325264|2.033493|2.475756|11.621418|2.704093|3.040206|1.500439|1.388749|1.302178|1.307388|1.396012|1.504247|2.753177|0.107161|0.115125|0.112258|0.306153|0.213084|0.077643|0.148860|0.071355|0.090493|0.114889|0.066794|0.061438|0.054174|0.057653|0.048627|0.038053|0.034199|0.038332|0.044060|0.500000| |3.092577|3.952844|7.229315|6.491955|0.114159|6.701471|8.876745|17.502629|8.850156|6.175755|4.417100|4.174348|8.619187|6.220693|6.410012|5.847584|5.347483|8.202841|3.729652|6.156711|3.166764|2.610633|3.134701|14.392264|3.320680|3.802636|1.798233|1.639031|1.507626|1.502231|1.617331|1.782911|3.112436|0.079149|0.085134|0.077592|0.173183|0.305398|0.101547|0.202986|0.087382|0.117375|0.168540|0.093935|0.082826|0.067713|0.073302|0.060813|0.045040|0.039236|0.043926|0.052646|0.215519|0.500000| |3.197332|3.926327|6.629300|7.041168|0.136119|6.867525|6.015710|6.012128|8.851300|6.679487|6.433589|7.201949|16.784865|17.467770|8.845404|9.258260|4.483074|6.518071|2.951972|4.932138|2.545353|2.145635|2.615268|12.806606|2.931162|3.526061|1.640190|1.478671|1.381275|1.409280|1.543336|1.682600|2.949277|0.090827|0.083451|0.077742|0.172076|0.135552|0.135531|0.173956|0.142090|0.115615|0.114839|0.070258|0.071799|0.058597|0.057700|0.049724|0.039951|0.035788|0.042900|0.050772|0.124917|0.136114|0.500000| 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