Version2.2 2021-02-06T01:05:07Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 07-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(c(c1)C(=O)N2c3ccc(c4c3c(ccc4)C2=O)S(=O)(=O)N(CCO)CCO)F C27304238 RHF 6-31G(d) (6D,7F) c1ccc(c(c1)C(=O)N2c3ccc(c4c3c(ccc4)C2=O)S(=O)(=O)N(CCO)CCO)F C01[X(C22H19F1N2O6S1)] 147 C1 522 OCCN(S(=O)(=O)c1ccc2c3c1cccc3C(=O)N2C(=O)c1ccccc1F)CCO OCCN(S(=O)(=O)c1ccc2c3c1cccc3C(=O)N2C(=O)c1ccccc1F)CCO OCCN(CCO)[S](=O)(=O)c1ccc2N(C(=O)c3ccccc3F)C(=O)c4cccc1c24 InChIKey=VGOAGLXSQYBZQF-UHFFFAOYSA-N InChI=1S/C22H19FN2O6S/c23-17-7-2-1-4-14(17)21(28)25-18-8-9-19(32(30,31)24(10-12-26)11-13-27)15-5-3-6-16(20(15)18)22(25)29/h1-9,26-27H,10-13H2 InChI=1/C22H19FN2O6S/c23-17-7-2-1-4-14(17)21(28)25-18-8-9-19(32(30,31)24(10-12-26)11-13-27)15-5-3-6-16(20(15)18)22(25)29/h1-9,26-27H,10-13H2 c1ccc(c(c1)C(=O)N2c3ccc(c4c3c(ccc4)C2=O)S(=O)(=O)N(CCO)CCO)F C01[X(C22H19F1N2O6S1)] 147 C01 522 OCCN(S(=O)(=O)c1ccc2c3c1cccc3C(=O)N2C(=O)c1ccccc1F)CCO OCCN([S@]([O])(=O)[C]1=[CH][CH]=[C]2[C]3[C]1[CH][CH][CH][C]3C(=O)N2C(=O)[C]1[CH][CH][CH][CH][C]1F)CCO [O][S](=O)(N(CCO)CCO)C1=CC=C2[C]3[C]([CH][CH][CH][C]13)C(=O)N2C(=O)[C]4[CH][CH][CH][CH][C]4F InChIKey=VGOAGLXSQYBZQF-UHFFFAOYSA-N InChI=1S/C22H19FN2O6S/c23-17-7-2-1-4-14(17)21(28)25-18-8-9-19(32(30,31)24(10-12-26)11-13-27)15-5-3-6-16(20(15)18)22(25)29/h1-9,26-27H,10-13H2 InChI=1/C22H19FN2O6S/c23-17-7-2-1-4-14(17)21(28)25-18-8-9-19(32(30,31)24(10-12-26)11-13-27)15-5-3-6-16(20(15)18)22(25)29/h1-9,26-27H,10-13H2 3447.8424873178 -1899.1159956 1-A 18313.8814 119 403 522 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.20685 -26.31744 -20.57575 -20.57022 -20.56630 -20.56521 -20.54796 -20.54627 -15.64082 -15.59822 -11.38922 -11.38834 -11.33843 -11.30915 -11.28269 -11.27803 -11.27538 -11.27495 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1739.74 1751.87 1752.74 1776.72 1778.60 1785.29 1845.47 1847.03 1893.17 1911.59 1921.48 1958.15 1968.39 1982.52 1997.86 2004.53 2007.20 2025.13 2041.78 2074.94 2090.31 2100.11 2109.38 2171.64 2173.08 2209.12 2241.21 2246.42 2280.34 2316.09 2324.03 2333.10 2344.64 2348.44 2374.65 2396.67 2410.57 2411.82 2413.87 2576.13 2605.24 2609.67 2619.35 2645.79 2857.03 2930.24 4583.90 4598.57 4663.09 4697.96 4721.33 4751.48 4772.27 4834.70 4850.45 4863.22 4864.96 4886.26 4894.31 4900.66 4914.22 4930.03 4980.91 5916.66 5928.71 0.417071 0.443684 0.444628 0.356856 -1898.698925 -1898.672312 -1898.671368 -1898.759139 2.943854D-04 MUNgauss RevisionA2.1 retrievium 06-Feb-2021 DUDE c1ccc(c(c1)C(=O)N2c3ccc(c4c3c(ccc4)C2=O)S(=O)(=O)N(CCO)CCO)F C27304238 RHF 6-31G(d) (6D,10F) C1 458.094787 |X|Y|Z| 51.898514 32.007775 120.813579 58.547549 19 6 7 18 1 |36.858105| |13.734522|36.858105| |7.923136|13.773664|36.858105| |6.928188|8.015501|13.821163|36.858105| |7.910606|6.857282|7.890168|13.792116|36.858105| |13.788888|7.958715|6.873083|8.011234|13.716281|36.858105| |5.033335|4.460961|5.047890|7.643220|12.728832|7.565986|36.858105| |4.148846|3.854990|4.439958|6.372676|8.118972|5.579275|16.004921|73.516695| |4.276436|3.701692|3.964438|5.299690|7.653027|6.111903|13.638848|15.102285|53.358707| |3.310751|2.926831|3.097793|3.900276|5.008636|4.347252|7.713799|12.221923|18.293165|36.858105| |2.888682|2.604220|2.767044|3.416723|4.166929|3.648711|6.113228|11.755214|10.175317|14.084154|36.858105| |2.408579|2.191091|2.296436|2.726959|3.194871|2.917552|4.212566|7.884700|6.879891|8.012334|13.314806|36.858105| |2.260783|2.052899|2.127790|2.482424|2.886576|2.699138|3.636360|6.434089|6.190496|6.793498|7.744665|13.997397|36.858105| |2.451000|2.203833|2.270499|2.652438|3.128572|2.952015|3.895003|6.474155|7.179012|7.682936|6.643078|7.864654|13.252094|36.858105| |2.955759|2.618204|2.714559|3.267228|4.021012|3.712791|5.274661|8.219897|11.408949|13.493444|7.986019|7.055659|8.009196|13.773985|36.858105| |3.248184|2.853740|2.925178|3.480310|4.294021|4.065298|5.173630|7.501715|11.199037|8.263573|5.338736|4.665887|5.144973|7.765488|13.691707|36.858105| |2.812405|2.507364|2.532495|2.889359|3.393918|3.328225|3.807653|5.770049|7.081563|5.309308|4.006504|3.811795|4.445483|6.663850|7.976117|13.986336|36.858105| |2.366235|2.134414|2.157862|2.434752|2.802470|2.746785|3.177452|5.050633|5.633371|4.636100|3.805324|3.938746|5.007417|7.849678|7.036424|8.048229|13.477925|36.858105| |2.244427|2.029636|2.068184|2.356384|2.718660|2.627007|3.192749|5.240676|5.636585|5.132475|4.455711|5.036624|7.359194|13.420672|8.054846|6.870156|7.792518|13.868077|36.858105| |4.226196|3.645145|3.786560|4.733424|6.304172|5.688131|7.528838|9.495264|18.139328|8.177511|5.195798|4.118384|4.096281|5.213071|8.233644|12.851548|7.316630|4.991557|4.508741|36.858105| |4.838549|4.200035|4.307669|5.208442|6.624545|6.243237|6.414823|8.224283|11.129100|5.492088|3.988770|3.285406|3.271086|3.995999|5.495617|7.909943|6.055951|4.218065|3.686536|16.086980|73.516695| |1.876731|1.725304|1.775270|2.016245|2.275215|2.167458|2.718665|4.863086|4.348600|4.157538|4.645070|6.939057|10.712618|6.871877|4.735594|3.646956|3.469039|4.131332|5.883888|3.007220|4.523455|388.023441| |1.762234|1.639176|1.696396|1.916934|2.127223|2.013380|2.504690|4.439213|3.998174|3.676647|3.888798|5.193874|7.407399|6.126001|4.316485|3.506583|3.483725|4.300207|6.056713|2.860821|4.371233|94.385545|73.516695| |1.836504|1.671777|1.693191|1.897634|2.152738|2.104168|2.512174|4.434688|3.989544|3.671653|3.962733|5.366075|7.318936|5.764007|4.197283|3.389046|3.309676|3.973772|5.427831|2.808945|4.285282|94.523857|13.707262|73.516695| |1.755835|1.631372|1.689281|1.913718|2.128281|2.010944|2.537739|4.699906|3.875379|3.611946|4.324416|6.372268|6.981924|4.693524|3.735913|2.965653|2.763304|3.102112|3.987524|2.597305|3.977968|83.657357|13.592288|13.722773|53.358707| |1.680182|1.584397|1.661992|1.886285|2.059336|1.912708|2.454142|4.615744|3.674636|3.351036|4.005393|5.462358|5.532634|4.040941|3.381696|2.745058|2.552472|2.809664|3.482637|2.455785|3.801429|50.959506|11.661454|8.884703|17.684966|36.858105| |1.495968|1.421076|1.486555|1.664282|1.792193|1.677587|2.082556|3.867051|3.094939|2.714508|3.075776|3.875730|4.112506|3.314706|2.803014|2.375168|2.277682|2.534538|3.060270|2.127367|3.358587|38.955945|10.529059|7.521458|10.333136|12.547588|36.858105| |1.396111|1.325537|1.377240|1.527535|1.641527|1.553147|1.882442|3.500621|2.760971|2.381497|2.694439|3.318355|3.445837|2.826084|2.434050|2.093670|2.015755|2.226630|2.639064|1.898597|3.026602|32.343673|8.087453|6.937422|8.745473|8.009609|13.554062|73.516695| |1.665090|1.543578|1.583338|1.772746|1.967286|1.888023|2.301354|4.277963|3.433058|3.091789|3.671095|4.951726|5.043568|3.728217|3.125540|2.564699|2.403308|2.654013|3.271237|2.300462|3.578777|50.454361|9.059931|12.052809|17.638366|7.502051|5.743148|10.845073|36.858105| |1.792857|1.649144|1.684163|1.890110|2.118813|2.044802|2.490601|4.690907|3.656218|3.288441|4.038576|5.269213|4.826921|3.614630|3.179735|2.599306|2.378393|2.548715|3.071696|2.388623|3.707289|39.048964|7.101583|9.898276|10.360255|5.428224|4.142079|7.609898|12.574157|36.858105| |1.844597|1.712150|1.770270|2.003965|2.229782|2.110961|2.657554|5.171028|3.802125|3.413862|4.406039|5.555560|4.565331|3.430455|3.142958|2.563294|2.298608|2.404960|2.850433|2.417611|3.753981|33.255248|6.442437|7.645865|8.948334|5.642697|4.113667|7.350278|8.028414|13.541546|73.516695| |4.675288|5.321129|8.195534|14.376654|8.155109|5.307460|6.839431|11.568912|6.687608|3.819182|3.441702|2.757524|2.488871|2.621357|3.182819|3.304256|2.758381|2.364771|2.317089|4.301229|8.044715|14.424304|3.464278|3.335796|2.650102|1.956506|1.727352|2.798843|1.786454|1.888039|3.606207|97.533100| |17.735897|8.899431|5.639577|4.982059|5.637147|8.934322|4.100203|6.192269|5.023277|2.982038|2.631406|2.245102|2.132400|2.311069|2.733200|3.003247|2.669152|2.271567|2.146708|3.733365|7.489273|12.773067|2.993342|3.167380|2.282579|1.593148|1.426337|2.381642|1.604561|1.729264|3.130258|8.324905|0.500000| |8.908700|17.724781|8.949055|5.684805|4.944416|5.655135|3.564272|5.653977|4.180208|2.516595|2.272485|1.952129|1.844019|1.970860|2.295323|2.494346|2.244958|1.936811|1.838828|3.070763|6.238704|11.207002|2.673769|2.729519|2.035487|1.454527|1.315651|2.192983|1.423373|1.515759|2.787457|9.634756|0.214424|0.500000| |5.621394|8.844095|17.746454|8.984732|5.645487|4.954821|4.130953|6.778786|4.569990|2.724668|2.479608|2.094592|1.947960|2.062694|2.420300|2.587637|2.282573|1.972507|1.894837|3.234137|6.458628|11.725268|2.823682|2.787899|2.151194|1.569132|1.414690|2.333734|1.482866|1.567920|2.938400|16.835478|0.123590|0.213251|0.500000| |8.939739|5.656391|4.952778|5.681181|8.930603|17.726613|6.997859|9.326261|8.814488|4.745887|3.922248|3.148023|2.933477|3.238254|4.103462|4.473906|3.625228|2.989121|2.866183|6.066517|11.022134|16.590092|3.799516|4.083311|2.910526|1.998587|1.743350|2.875337|2.015867|2.199701|3.983369|9.604414|0.215695|0.124299|0.107569|0.500000| |2.936465|2.679393|2.882672|3.590408|4.310598|3.689630|6.379702|14.299821|8.887350|8.938758|17.824960|8.779615|5.589996|4.840701|5.638752|4.294451|3.344316|3.151050|3.564786|4.488382|6.458860|27.567084|5.876097|6.023309|5.260140|3.701695|2.874190|4.559730|3.422169|3.885518|7.981517|8.251712|0.073667|0.064794|0.071939|0.107545|0.500000| |2.204199|2.026674|2.124915|2.490383|2.851933|2.618009|3.646267|7.072522|5.559734|5.717051|8.885859|17.761478|9.047081|5.609698|5.049900|3.696455|3.144088|3.271717|4.070331|3.380890|4.984654|47.147227|8.668982|9.190791|10.328455|6.516318|4.299852|6.648754|6.008163|6.705322|13.975659|5.712224|0.057371|0.050586|0.054368|0.077633|0.215931|0.500000| |2.842965|2.549291|2.548271|2.843711|3.274689|3.273557|3.487268|5.255918|6.130875|4.290590|3.350337|3.156111|3.554883|4.844035|5.643638|8.923864|17.736023|8.771899|5.582562|6.486258|11.041975|20.711874|5.248218|5.012520|3.256715|2.237765|2.031145|3.230068|2.118807|2.102628|3.626735|6.048547|0.075569|0.063941|0.064036|0.097582|0.080536|0.074499|0.500000| |2.153933|1.960188|1.970108|2.182698|2.464034|2.441422|2.717573|4.366237|4.609791|3.675618|3.140494|3.276526|4.062530|5.615875|5.037308|5.706294|8.868026|17.729619|9.024770|4.031394|6.416908|25.944588|6.961494|6.410812|3.809688|2.555249|2.371640|3.743355|2.435667|2.314361|3.858656|4.775007|0.058035|0.050000|0.050479|0.073162|0.074411|0.078265|0.212995|0.500000| |1.998813|1.823366|1.854743|2.087016|2.367266|2.298481|2.736838|4.589884|4.617530|4.122411|3.822671|4.513333|6.601490|8.795141|5.686398|4.955705|5.596539|9.007569|17.773643|3.597134|5.432493|46.897093|13.203216|11.150549|5.772177|3.641507|3.299294|5.059317|3.462336|3.122982|5.033403|4.644534|0.053491|0.046326|0.047629|0.069175|0.087620|0.106666|0.123622|0.219431|0.500000| |1.667284|1.578192|1.659977|1.883073|2.044949|1.893277|2.435130|4.672732|3.556478|3.197406|3.923475|5.126136|4.724998|3.536539|3.099691|2.541786|2.334257|2.507286|3.022416|2.336011|3.640232|38.808025|8.582505|7.489623|12.579404|17.617171|8.886277|13.095436|7.200423|5.775987|12.089615|4.411898|0.043852|0.040273|0.043637|0.054701|0.105344|0.182341|0.057415|0.063428|0.085895|0.500000| |1.779518|1.682619|1.780667|2.042404|2.229512|2.040893|2.697877|5.075041|4.086803|3.789707|4.528037|6.179982|6.252411|4.567859|3.827589|3.057666|2.808603|3.073393|3.831858|2.719510|4.168243|49.798449|12.404616|8.295386|12.427678|17.610312|8.956099|10.264778|5.603245|4.562076|8.672861|4.814257|0.046510|0.042688|0.046665|0.058919|0.113860|0.192127|0.067779|0.076527|0.108690|0.303307|0.500000| |1.458505|1.397274|1.471760|1.646970|1.753991|1.628878|2.031134|3.792789|2.984245|2.577416|2.900088|3.514375|3.625073|3.019716|2.628203|2.258750|2.161433|2.368508|2.793874|2.051164|3.262875|31.229300|8.629100|6.175321|7.591969|8.962556|17.495607|16.468386|4.455330|3.503858|6.462730|3.886093|0.038488|0.035981|0.039133|0.046594|0.076431|0.107100|0.053994|0.061744|0.082196|0.212431|0.222708|0.500000| |1.488259|1.410418|1.470117|1.641736|1.772062|1.667286|2.048537|3.745346|3.088028|2.703309|2.977187|3.739357|4.211319|3.495679|2.881664|2.460712|2.406858|2.742845|3.347718|2.163051|3.416190|42.301217|13.165521|8.110036|9.487920|8.897944|17.598875|16.425365|5.178877|3.764165|6.381483|3.816092|0.039517|0.036306|0.038819|0.048270|0.075791|0.109976|0.059485|0.072024|0.103534|0.174369|0.211999|0.300318|0.500000| |1.316296|1.253114|1.299572|1.432810|1.532229|1.455185|1.739523|3.213132|2.548349|2.168631|2.406556|2.898542|3.050890|2.583823|2.236464|1.954971|1.905453|2.111559|2.470698|1.772953|2.848537|28.250250|7.371411|6.258196|6.907707|5.943160|9.813280|35.781544|4.889434|3.606170|6.128147|3.319890|0.035180|0.032515|0.034512|0.042012|0.063629|0.088439|0.048070|0.056155|0.074635|0.151169|0.131308|0.221161|0.234601|0.500000| |1.549183|1.449464|1.492501|1.662687|1.821270|1.740831|2.110937|3.954534|3.096290|2.727918|3.213067|4.126939|4.099951|3.168272|2.726896|2.284865|2.151558|2.353649|2.832061|2.080079|3.274596|38.579018|7.830453|8.954520|12.645548|7.530256|6.365440|13.938196|17.677596|8.927079|13.016494|3.798202|0.041443|0.037288|0.039093|0.051116|0.085367|0.138820|0.053327|0.060672|0.083150|0.221507|0.148728|0.136804|0.148228|0.164557|0.500000| |1.605052|1.483139|1.509493|1.676551|1.861517|1.808675|2.146921|3.927216|3.224018|2.859834|3.266028|4.257117|4.605218|3.586687|2.971848|2.484431|2.377303|2.668473|3.282623|2.205253|3.453119|48.584207|8.950536|13.965468|12.377716|5.753659|5.007983|9.708010|17.654965|8.939583|10.255516|3.772255|0.043278|0.038144|0.039264|0.053912|0.083729|0.133084|0.058464|0.068995|0.099098|0.146468|0.127677|0.109002|0.135096|0.129863|0.303254|0.500000| |1.681264|1.549483|1.572266|1.744080|1.940757|1.893629|2.234654|4.191482|3.234707|2.817701|3.344584|4.084496|3.831776|3.050053|2.734767|2.302590|2.133861|2.276593|2.679544|2.139193|3.370150|30.932996|5.984997|8.275899|7.594759|4.340364|3.594629|6.930804|8.974582|17.510020|16.440940|3.902358|0.045383|0.039828|0.040800|0.056507|0.091019|0.135819|0.053115|0.058260|0.076116|0.129005|0.102567|0.085944|0.091561|0.093742|0.215398|0.219482|0.500000| 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