Version2.1 2021-01-14T02:23:40Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 25-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(=O)Nc1c(c2c(s1)CCCC2)C(=O)OCc3cc(c(cc3[N+](=O)[O-])OC(F)F)OC C21977125 RHF 6-31G(d) (6D,7F) CC(=O)Nc1c(c2c(s1)CCCC2)C(=O)OCc3cc(c(cc3[N+](=O)[O-])OC(F)F)OC C01[X(C20H20F2N2O7S1)] 150 C1 524 COc1cc(COC(=O)c2c(NC(=O)C)sc3c2CCCC3)c(cc1OC(F)F)[N+](=O)[O-] COc1cc(COC(=O)c2c(NC(=O)C)sc3c2CCCC3)c(cc1OC(F)F)[N+](=O)[O-] COc1cc(COC(=O)c2c(NC(C)=O)sc3CCCCc23)c(cc1OC(F)F)[N+]([O-])=O InChIKey=MZBQKQKZJXARBV-UHFFFAOYSA-N InChI=1S/C20H20F2N2O7S/c1-10(25)23-18-17(12-5-3-4-6-16(12)32-18)19(26)30-9-11-7-14(29-2)15(31-20(21)22)8-13(11)24(27)28/h7-8,20H,3-6,9H2,1-2H3,(H,23,25) InChI=1/C20H20F2N2O7S/c1-10(25)23-18-17(12-5-3-4-6-16(12)32-18)19(26)30-9-11-7-14(29-2)15(31-20(21)22)8-13(11)24(27)28/h7-8,20H,3-6,9H2,1-2H3,(H,23,25)/f/h23H CC(=O)Nc1c(c2c(s1)CCCC2)C(=O)OCc3cc(c(cc3[N+](=O)[O-])OC(F)F)OC C01[X(C20H20F2N2O7S1)] 150 C01 524 COc1cc(COC(=O)c2c(NC(=O)C)sc3c2CCCC3)c(cc1OC(F)F)[N+](=O)[O-] CO[C]1[CH][C]([C]([CH][C]1OC(F)F)[N]([O])[O])COC(=O)[C]1[C](SC2=[C]1CCCC2)NC(=O)C CO[C]1[CH][C](COC(=O)[C]2[C](NC(C)=O)SC3=C2CCCC3)[C]([CH][C]1OC(F)F)N([O])[O] InChIKey=MZBQKQKZJXARBV-UHFFFAOYSA-N InChI=1S/C20H20F2N2O7S/c1-10(25)23-18-17(12-5-3-4-6-16(12)32-18)19(26)30-9-11-7-14(29-2)15(31-20(21)22)8-13(11)24(27)28/h7-8,20H,3-6,9H2,1-2H3,(H,23,25) InChI=1/C20H20F2N2O7S/c1-10(25)23-18-17(12-5-3-4-6-16(12)32-18)19(26)30-9-11-7-14(29-2)15(31-20(21)22)8-13(11)24(27)28/h7-8,20H,3-6,9H2,1-2H3,(H,23,25)/f/h23H 3541.3107205026 -1998.248772 1-A 17312.4424 122 402 524 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.97870 -26.32858 -26.32712 -20.62682 -20.62558 -20.62279 -20.60483 -20.60413 -20.56394 -20.55223 -15.86087 -15.61772 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12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 15.99491 15.99491 15.99491 12.00000 18.99840 18.99840 15.99491 12.00000 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 10407.2603 26154.3195 27818.5231 0.99995 0.00793 0.00522 -0.00841 0.99485 0.10097 -0.00439 -0.10101 0.99488 1 0.00832 0.00331 0.00311 0.17341 0.06900 0.06488 16.29 20.48 26.96 58.79 60.62 71.32 81.01 88.07 96.05 113.53 116.66 135.42 162.01 176.84 190.22 198.63 204.35 248.39 280.58 289.10 306.90 342.47 353.31 381.48 408.66 420.41 438.35 451.26 480.09 490.03 528.88 554.60 581.45 597.10 609.90 619.97 692.04 715.99 725.66 756.90 805.85 816.65 845.18 849.24 876.26 883.54 923.31 941.28 962.34 975.77 1023.84 1062.92 1097.67 1110.19 1119.35 1143.57 1187.38 1202.70 1244.23 1263.81 1270.54 1293.30 1306.87 1317.07 1332.53 1401.55 1415.08 1445.27 1493.54 1499.12 1528.27 1549.55 1589.45 1605.93 1621.83 1658.43 1675.53 1682.62 1684.51 1726.25 1748.68 1777.03 1797.60 1821.78 1822.60 1834.75 1857.72 1859.10 1878.18 1900.82 1927.81 1951.93 1965.04 1991.80 1995.20 2002.15 2028.13 2046.88 2101.42 2103.87 2148.57 2166.50 2183.33 2205.02 2213.86 2224.67 2234.00 2235.20 2254.31 2276.56 2288.51 2324.70 2330.40 2337.12 2338.97 2347.57 2353.31 2356.48 2358.29 2376.81 2379.32 2383.24 2452.29 2505.71 2533.44 2573.05 2593.91 2669.00 2770.63 2867.13 4593.24 4601.01 4603.76 4608.15 4633.82 4638.22 4647.66 4666.39 4674.02 4713.55 4722.15 4740.05 4772.04 4808.74 4817.81 4884.67 4904.25 4970.91 4975.02 5476.37 0.425413 0.453825 0.454770 0.361055 -1997.823359 -1997.794947 -1997.794002 -1997.887716 3.143183D-04 MUNgauss RevisionA2.0 retrievium 14-Jan-2021 DUDE CC(=O)Nc1c(c2c(s1)CCCC2)C(=O)OCc3cc(c(cc3[N+](=O)[O-])OC(F)F)OC C21977125 RHF 6-31G(d) (6D,10F) C1 470.095930 |X|Y|Z| 106.769581 58.537016 49.860712 67.797269 18 6 8 16 16 1 1 |36.858105| |12.615141|36.858105| |7.980510|15.949880|73.516695| |7.882664|13.885768|15.033953|53.358707| |5.088157|7.772503|11.957062|18.867091|36.858105| |3.933354|5.121118|8.056564|10.626718|13.875586|36.858105| |3.132007|3.974706|6.793735|7.055970|8.102157|13.050278|36.858105| |3.128842|4.101523|7.512574|6.764105|7.681680|8.203251|14.210486|36.858105| |4.097551|6.056741|12.071847|9.498135|11.025720|7.396229|7.387474|10.926359|388.023441| |2.563207|3.204043|6.043412|4.914187|4.818920|5.034733|7.492760|12.650486|47.925391|36.858105| |2.227274|2.677628|4.893221|4.145485|3.900392|4.422618|6.646052|7.661340|32.847108|12.444728|36.858105| |2.226478|2.638779|4.672635|4.205908|3.950697|4.866201|7.563560|6.795617|29.883966|7.581495|12.467268|36.858105| |2.547170|3.044868|5.212504|5.121172|5.005598|7.167424|12.581389|7.650458|33.581959|6.299768|7.513854|12.430277|36.858105| |3.787235|4.450118|6.687893|8.905050|7.734422|13.000805|7.263680|5.105420|34.061445|3.713361|3.525080|4.028470|5.849864|36.858105| |4.359182|4.800953|6.831779|9.584421|6.674970|8.053249|5.124511|4.066776|29.736482|3.098872|2.908157|3.223591|4.278595|15.854756|73.516695| |3.004870|3.408229|5.357146|6.143298|5.287403|8.141212|6.589722|4.538419|27.704468|3.535709|3.607287|4.357102|6.668119|14.343935|15.332874|73.516695| |2.722246|2.929510|4.592248|5.019308|3.958641|5.201449|4.425262|3.392885|21.733920|2.806767|2.895199|3.424772|4.643391|8.077861|12.826522|23.889190|36.858105| |2.615203|2.756763|4.337046|4.582711|3.500868|4.300851|3.719379|2.996412|19.716655|2.531084|2.616427|2.951732|3.820307|6.009853|10.430393|13.922920|12.518625|36.858105| |2.664133|2.863940|4.557051|4.742754|3.694258|4.494435|3.959448|3.222366|21.124813|2.716857|2.816795|3.076908|3.990109|5.768223|9.498294|12.406548|7.590238|13.701063|36.858105| |2.452378|2.578169|4.155345|4.087493|3.094048|3.526230|3.191714|2.740744|18.447430|2.382973|2.464041|2.604335|3.189814|4.179472|7.247756|8.241605|5.003890|7.834250|13.733369|36.858105| |2.249399|2.296421|3.698469|3.560683|2.625559|2.925301|2.650644|2.314541|15.812058|2.043826|2.106358|2.235650|2.665840|3.479504|6.301526|6.781581|4.404291|6.792853|7.941410|13.625048|36.858105| |2.215921|2.236252|3.572709|3.484488|2.548548|2.863944|2.570618|2.223292|15.172738|1.958939|2.016764|2.183456|2.609475|3.521050|6.532217|6.983118|4.949457|7.840702|6.915208|7.953307|13.950429|36.858105| |2.368423|2.416419|3.821280|3.867099|2.857651|3.320646|2.930224|2.462814|16.584952|2.136116|2.201472|2.445351|3.003412|4.330482|8.036453|9.042129|7.404773|13.686156|8.026894|6.892310|7.978079|13.693895|36.858105| |2.208634|2.220839|3.520671|3.504487|2.564452|2.938773|2.617637|2.225344|15.055463|1.951958|2.006536|2.249794|2.702002|3.768632|7.133268|7.706651|6.327563|7.663432|5.111597|4.523054|5.175776|7.889831|13.137487|53.358707| |2.058920|2.034679|3.241588|3.138381|2.262789|2.521568|2.263317|1.967761|13.506866|1.746394|1.786067|1.972596|2.313561|3.116532|5.972336|6.106024|4.556617|5.394443|4.106889|3.923628|4.744700|7.182773|8.392636|21.739488|73.516695| |2.194501|2.230101|3.543153|3.548735|2.632978|3.069297|2.754552|2.314809|15.449051|2.029475|2.094633|2.399296|2.892701|3.967908|7.360283|8.357516|7.193423|6.889328|4.603551|3.872764|4.105751|5.470638|8.384221|21.645188|16.040644|73.516695| |2.039379|2.061869|3.365440|3.111928|2.279041|2.471976|2.280734|2.044688|14.115327|1.839687|1.893018|1.973827|2.286753|2.821596|5.114480|5.356890|3.343414|4.560601|5.219634|7.969822|13.868931|8.006733|5.220733|5.411397|6.946028|5.799975|73.516695| |2.087846|2.069221|3.369908|3.066038|2.194671|2.318753|2.114161|1.925108|13.615031|1.730267|1.751665|1.806416|2.074604|2.617560|4.860825|4.792310|2.938252|3.815188|4.248969|5.856948|8.139442|6.044685|4.310121|4.744520|6.291063|5.148165|25.063925|36.858105| |2.368083|2.339991|3.787892|3.454514|2.439467|2.534951|2.274331|2.083153|15.007066|1.850940|1.847430|1.884605|2.178769|2.839079|5.325902|5.043121|2.999175|3.841164|4.460204|6.087514|7.008687|5.202365|4.069415|4.438864|5.721007|4.929595|15.279064|14.327501|97.533100| |2.081246|2.024371|3.270411|2.989365|2.108397|2.219318|2.002689|1.820480|12.967911|1.631878|1.642994|1.709384|1.961635|2.541332|4.831117|4.623286|2.904311|3.710795|3.836212|4.806735|6.763279|6.248443|4.442241|5.144200|7.190047|5.450758|15.315052|14.280749|20.083364|97.533100| |2.368443|2.512089|4.128359|3.891111|2.965938|3.278416|3.054285|2.709725|18.352312|2.396454|2.476378|2.531456|3.017088|3.624381|6.194096|6.868446|3.877712|5.193599|7.926889|14.344081|8.213075|5.328465|4.657633|4.683917|5.519725|5.430923|12.721800|5.681898|14.200256|9.750258|73.516695| |2.478119|2.717582|4.540189|4.226700|3.334737|3.678568|3.523858|3.164746|21.141506|2.793804|2.887132|2.866771|3.421260|3.827302|6.273381|7.103854|3.702657|4.514096|6.731740|8.021326|5.247653|3.995207|3.811589|4.029991|4.713270|4.871232|8.328990|4.083601|10.447558|7.503603|24.077305|36.858105| |17.647749|8.983685|13.449368|7.816650|4.184745|3.310566|2.759979|2.823804|26.214427|2.383200|2.068269|2.040140|2.282126|3.143525|6.222734|4.592927|2.361716|2.289768|2.345835|2.198199|2.032915|1.993163|2.101328|2.682363|3.300695|3.474426|3.330473|1.930372|4.910369|4.323842|3.828943|2.258181|0.500000| |17.556187|8.890967|11.033266|9.530735|4.722340|3.810945|3.029805|2.972717|26.661055|2.447484|2.147232|2.186346|2.502152|3.787904|7.955914|5.355482|2.770585|2.607474|2.582362|2.352204|2.186321|2.196834|2.380177|3.083355|3.758175|4.046223|3.504444|2.008703|5.045805|4.566152|3.969206|2.302602|0.299465|0.500000| |17.561484|8.866218|10.896384|9.662316|4.746245|3.849009|3.040091|2.968820|26.515242|2.439309|2.162230|2.169075|2.509379|3.874812|8.170906|5.498071|2.851480|2.819019|2.895839|2.700391|2.484516|2.431999|2.571319|3.221507|3.937025|4.110193|4.002233|2.334714|6.067782|5.248261|4.627455|2.688272|0.299144|0.301477|0.500000| |7.537143|9.262063|10.814882|25.947567|9.512964|7.370070|4.763342|4.284615|37.593887|3.207511|2.818506|2.940324|3.646978|7.597782|17.482149|8.869728|4.193707|3.808792|3.827240|3.247268|2.855606|2.841305|3.206734|3.957397|4.596669|5.220850|4.365863|2.422188|6.139169|5.380734|5.335030|3.162332|0.148058|0.203665|0.209163|0.500000| |2.468607|3.053905|5.814030|4.583452|4.337413|4.410449|6.038140|8.916679|42.676861|17.509648|8.823497|6.612819|5.296032|3.360298|5.101300|5.665455|2.587871|2.309589|2.423464|2.136746|1.865824|1.809918|1.977712|2.501160|2.938959|3.421580|2.998853|1.595084|3.819285|3.416307|3.785008|2.424808|0.064280|0.066354|0.064370|0.083367|0.500000| |2.520124|3.145864|6.100264|4.655094|4.392085|4.330060|5.746818|8.898330|45.763438|17.537234|8.808235|5.523172|4.859495|3.292074|5.024093|5.526578|2.529251|2.345139|2.554267|2.293265|1.969584|1.867262|2.003866|2.482045|2.926991|3.331192|3.191530|1.700962|4.118550|3.590007|4.182827|2.776358|0.066056|0.065825|0.066760|0.083643|0.303829|0.500000| |2.005587|2.370954|4.370280|3.580316|3.242291|3.557685|4.873225|5.572384|27.320329|8.838720|17.548959|8.806332|5.478625|2.950431|4.453296|5.381206|2.520381|2.299848|2.450494|2.185456|1.900005|1.825683|1.975686|2.479984|2.911090|3.381475|3.073185|1.605639|3.785875|3.398233|3.921028|2.534249|0.052341|0.053924|0.053968|0.067986|0.219736|0.206590|0.500000| |2.200892|2.629043|4.780934|4.067065|3.777427|4.291962|6.145881|6.691975|30.910588|8.849517|17.516813|8.855116|6.915328|3.498221|5.141204|6.449099|2.928717|2.726043|3.024994|2.673802|2.249641|2.117335|2.284536|2.787302|3.241190|3.752537|3.604874|1.864967|4.436350|3.888392|4.875105|3.290231|0.056799|0.058352|0.060167|0.077268|0.174135|0.219593|0.302927|0.500000| |2.205659|2.606309|4.632804|4.113649|3.812595|4.550732|6.597477|6.246778|29.118927|6.996091|8.880176|17.515174|8.848922|3.789832|5.511276|7.087372|3.204245|2.714804|2.755121|2.346621|2.053210|2.033087|2.285959|2.922420|3.365446|4.114504|3.235854|1.680661|3.938294|3.616850|4.021363|2.511297|0.056300|0.060880|0.058957|0.079765|0.198350|0.140740|0.211165|0.173890|0.500000| |2.001580|2.319262|4.087353|3.647820|3.292136|3.995756|5.536784|4.953947|24.263478|5.507007|8.812942|17.543541|8.855782|3.540461|5.152518|7.083772|3.283701|2.872193|2.979859|2.551329|2.209277|2.162098|2.410085|3.032153|3.478905|4.230608|3.484211|1.777755|4.122833|3.779052|4.408302|2.774617|0.051226|0.054760|0.054648|0.072035|0.138532|0.123352|0.214585|0.210366|0.303360|0.500000| |2.439577|2.867362|4.880507|4.781050|4.493451|6.257004|8.904292|6.104142|29.562547|5.258192|6.527187|8.817856|17.523721|5.618635|7.409108|12.333753|4.937846|4.270744|4.681127|3.686672|2.990936|2.872735|3.284199|3.901461|4.334766|5.364668|4.519793|2.265224|5.333461|4.750596|6.226000|4.048603|0.060855|0.065970|0.068034|0.096105|0.120771|0.121969|0.137364|0.194173|0.174308|0.220749|0.500000| |2.496335|2.918065|4.905216|4.927528|4.604705|6.620229|8.893527|5.832587|29.165042|4.879568|5.512622|8.849760|17.602210|6.159052|8.020899|13.562446|5.347310|4.065136|3.984217|3.131124|2.676458|2.695117|3.190425|4.000997|4.414780|5.767231|4.041017|2.056744|4.807298|4.435788|5.103458|3.126982|0.061812|0.069459|0.068330|0.100568|0.123460|0.108538|0.123426|0.139891|0.221122|0.207935|0.305485|0.500000| |2.869624|3.015300|4.650451|5.150409|3.883656|4.862647|3.986775|3.153522|20.993750|2.607916|2.625505|3.065633|3.997712|7.604685|14.313218|16.553495|17.744878|8.840580|5.793590|4.242463|3.946019|4.582038|6.746470|9.040638|8.591836|14.302078|5.473690|2.791871|6.432377|6.390565|5.995478|3.202208|0.068564|0.083079|0.083389|0.123515|0.068015|0.065542|0.064236|0.072655|0.082032|0.080902|0.112481|0.128147|0.500000| |2.386790|2.568657|4.113711|4.280182|3.426958|4.430728|4.094826|3.178909|19.799555|2.719014|2.888189|3.515749|4.646459|6.010231|9.364986|16.983954|17.679163|8.877034|6.092901|4.362714|3.955221|4.474576|6.413541|8.206346|7.796838|13.347533|5.499331|2.688488|6.035897|5.974949|6.200084|3.345120|0.058476|0.067642|0.068572|0.096312|0.070226|0.067629|0.070631|0.080686|0.091678|0.096601|0.137917|0.155438|0.302412|0.500000| |2.795584|3.115409|4.997097|5.278526|4.330566|5.526199|4.930206|3.877669|24.622268|3.190323|3.318111|3.615087|4.908913|6.780153|10.059166|14.682012|7.150672|8.994991|17.835290|8.959237|5.657537|4.983131|5.703265|5.643103|6.060116|7.036478|7.506066|3.592702|8.714241|7.276656|12.686314|7.550889|0.068180|0.074459|0.083259|0.115270|0.077273|0.082718|0.078250|0.100497|0.087708|0.095510|0.167206|0.130466|0.150207|0.162268|0.500000| |2.044060|2.034580|3.267770|3.113461|2.255668|2.490301|2.255786|1.981522|13.629647|1.766707|1.814941|1.956194|2.290251|2.994681|5.609693|5.823981|4.045974|5.613911|4.981002|5.659586|9.014274|17.807709|8.911042|9.980376|14.489910|8.982483|12.969685|5.984903|10.821854|15.685767|7.642949|3.337004|0.051560|0.056618|0.062150|0.070169|0.045737|0.046959|0.046103|0.052639|0.051073|0.054024|0.069080|0.065880|0.108378|0.104993|0.108156|0.500000| |1.904516|1.889003|3.112891|2.762895|1.986479|2.082721|1.928072|1.777063|12.562398|1.618072|1.642285|1.680260|1.900285|2.303437|4.233692|4.213716|2.546096|3.187363|3.534440|4.671100|5.899574|4.670932|3.529584|4.042179|5.405284|4.491276|17.177756|17.751961|21.714511|21.726759|8.617520|3.672877|0.049473|0.050812|0.058669|0.059887|0.041538|0.044452|0.042132|0.048655|0.043477|0.046144|0.057507|0.052108|0.067282|0.065825|0.085923|0.132393|0.500000| |2.309983|2.513651|4.272682|3.791391|2.956667|3.153082|3.073915|2.864588|19.450028|2.600420|2.676462|2.593445|2.978141|3.192983|5.319370|5.820891|3.061299|3.619664|4.913498|5.908514|4.423296|3.427007|3.202371|3.505789|4.192748|4.247553|7.636263|3.892967|9.996628|7.062425|17.008073|17.667622|0.059440|0.059286|0.069409|0.077717|0.063054|0.073270|0.066402|0.085040|0.063586|0.070096|0.095717|0.075480|0.075401|0.078275|0.147108|0.082426|0.101453|0.500000| 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