Version2.4 2021-05-28T15:31:15Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 23-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](C(=O)NCC1CCCCC1)OC(=O)c2cccc(c2)[N-]S(=O)(=O)c3ccc(c(c3)F)F C21124119 RHF 6-31G(d) (6D,7F) C[C@@H](C(=O)NCC1CCCCC1)OC(=O)c2cccc(c2)[N-]S(=O)(=O)c3ccc(c(c3)F)F C01[X(C23H25F2N2O5S1)] 168 C1 549 O=C([C@@H](OC(=O)c1cccc(c1)[N-]S(=O)(=O)c1ccc(c(c1)F)F)C)NCC1CCCCC1 O=C([C@@H](OC(=O)c1cccc(c1)[N-]S(=O)(=O)c1ccc(c(c1)F)F)C)NCC1CCCCC1 C[C@H](OC(=O)c1cccc([N-][S](=O)(=O)c2ccc(F)c(F)c2)c1)C(=O)NCC3CCCCC3 InChIKey=SITVXWXCFGKMRR-HNNXBMFYSA-N InChI=1S/C23H25F2N2O5S/c1-15(22(28)26-14-16-6-3-2-4-7-16)32-23(29)17-8-5-9-18(12-17)27-33(30,31)19-10-11-20(24)21(25)13-19/h5,8-13,15-16H,2-4,6-7,14H2,1H3,(H,26,28)/q-1/t15-/m0/s1 InChI=1/C23H25F2N2O5S/c1-15(22(28)26-14-16-6-3-2-4-7-16)32-23(29)17-8-5-9-18(12-17)27-33(30,31)19-10-11-20(24)21(25)13-19/h5,8-13,15-16H,2-4,6-7,14H2,1H3,(H,26,28)/q-1/t15-/m0/s1/f/h26H C[C@@H](C(=O)NCC1CCCCC1)OC(=O)c2cccc(c2)[N-]S(=O)(=O)c3ccc(c(c3)F)F C01[X(C23H25F2N2O5S1)] 168 C01 549 O=C([C@@H](OC(=O)c1cccc(c1)[N-]S(=O)(=O)c1ccc(c(c1)F)F)C)NCC1CCCCC1 O=[C]([NH]CC1CCCCC1)[C@@H](OC(=O)[C]1[CH][CH][CH][C]([CH]1)[N][S]([O])([O])[C]1[CH][CH][C]([C]([CH]1)F)F)C C[C@H](OC(=O)[C]1[CH][CH][CH][C]([CH]1)[N][S]([O])([O])[C]2[CH][CH][C](F)[C](F)[CH]2)C(=O)NCC3CCCCC3 InChIKey=LXORVWHKIAQEIS-HNNXBMFYSA-N InChI=1S/C23H25F2N2O5S/c1-15(22(28)26-14-16-6-3-2-4-7-16)32-23(29)17-8-5-9-18(12-17)27-33(30,31)19-10-11-20(24)21(25)13-19/h5,8-13,15-16H,2-4,6-7,14H2,1H3,(H,26,28)/t15-/m0/s1 InChI=1/C23H25F2N2O5S/c1-15(22(28)26-14-16-6-3-2-4-7-16)32-23(29)17-8-5-9-18(12-17)27-33(30,31)19-10-11-20(24)21(25)13-19/h5,8-13,15-16H,2-4,6-7,14H2,1H3,(H,26,28)/t15-/m0/s1/f/h26H 3375.7027337432 -1965.1395807 1-A 32214.4641 126 423 549 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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 18.99840 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 1.00783 1.00783 1.00783 1.00783 6270.6157 55086.7581 58234.0701 0.99998 0.00574 -0.00027 -0.00574 0.99988 0.01425 0.00036 -0.01425 0.99990 1 0.01381 0.00157 0.00149 0.28781 0.03276 0.03099 9.00 10.23 13.87 24.65 42.13 44.50 54.74 67.35 77.54 82.02 101.99 121.16 180.96 202.41 229.69 252.16 258.18 287.65 301.24 322.56 343.94 354.33 366.55 371.39 381.10 422.55 428.18 449.45 495.20 508.52 523.72 577.52 585.49 603.65 656.38 666.27 683.01 690.36 701.56 722.83 740.64 750.57 802.64 815.91 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0.522040 0.423360 -1964.647562 -1964.618485 -1964.617541 -1964.716221 3.309743D-04 MUNgauss RevisionA2.1 retrievium 28-May-2021 DUDE C[C@@H](C(=O)NCC1CCCCC1)OC(=O)c2cccc(c2)[N-]S(=O)(=O)c3ccc(c(c3)F)F C21124119 RHF 6-31G(d) (6D,10F) C1 479.145225 |X|Y|Z| 32.267012 52.248927 168.651117 65.756968 26 6 7 8 16 22 2 1 1 |36.858105| |12.522914|36.858105| |8.883924|17.637403|0.500000| |7.563739|12.480042|0.250942|36.858105| |6.586168|8.062206|0.195887|15.799614|73.516695| |5.312217|7.802368|0.173780|14.190871|15.031984|53.358707| |3.925815|4.988539|0.122100|7.748783|11.974804|17.917830|36.858105| |3.450173|4.005150|0.096443|5.451231|8.848513|10.390119|12.429779|36.858105| |2.731314|3.086479|0.077760|3.960005|6.845276|6.782154|7.572227|12.408900|36.858105| |2.410720|2.618968|0.065946|3.177651|5.516883|5.150745|4.896896|7.489152|12.439900|36.858105| |2.503516|2.619698|0.065196|3.152999|5.604169|4.861642|4.337406|6.402046|7.526839|12.445517|36.858105| |3.021579|3.114070|0.075057|3.767129|6.556146|5.791290|4.872828|7.503625|6.459877|7.544421|12.445555|36.858105| |3.735381|4.001849|0.094020|5.322499|9.216533|8.477293|7.472609|12.418252|7.555390|6.448311|7.521038|12.437790|36.858105| |7.891242|13.457795|0.259040|7.951418|9.644558|9.985987|4.727429|3.980823|3.050859|2.629189|2.583570|3.078399|3.821530|73.516695| |5.962761|8.009144|0.212173|5.308737|7.287042|6.853872|3.675277|3.172789|2.567776|2.258298|2.203644|2.550721|3.022135|25.191333|36.858105| |5.744054|7.154324|0.227099|4.725540|6.896172|5.762848|3.229136|2.769206|2.303468|2.032233|1.993172|2.271560|2.669356|15.301953|15.998668|73.516695| |4.282511|5.171783|0.134692|4.080957|5.816200|5.768713|3.304759|2.991059|2.464506|2.213251|2.135013|2.449928|2.802325|14.386642|12.827119|14.183396|36.858105| |3.919347|4.594137|0.113248|3.955115|5.637749|5.958609|3.493889|3.318126|2.696834|2.457010|2.359382|2.742036|3.084847|12.380233|7.576362|9.352319|13.647625|36.858105| |3.067134|3.447898|0.087940|3.104687|4.619465|4.682870|2.937537|2.877773|2.437230|2.278450|2.172002|2.466292|2.668949|8.234502|5.069744|7.112961|8.011945|13.798027|36.858105| |2.700159|3.000089|0.079439|2.677105|4.072917|3.930558|2.509612|2.421943|2.108913|1.975733|1.883118|2.095566|2.254891|6.842251|4.486036|6.751242|6.896303|7.883478|13.754002|36.858105| |2.797201|3.127424|0.085439|2.702609|4.123240|3.855468|2.427128|2.277084|1.986099|1.837102|1.758190|1.949973|2.129609|7.073591|5.051540|7.973425|7.812205|6.702999|7.833776|13.557692|36.858105| |3.431373|3.952540|0.109255|3.235847|4.830339|4.515040|2.729001|2.489389|2.126889|1.932905|1.859254|2.086331|2.335035|9.384536|7.764741|11.919050|13.783508|7.885100|6.929619|7.974860|13.541947|36.858105| |2.418566|2.654772|0.074158|2.322407|3.626819|3.266106|2.101647|1.971998|1.754697|1.632085|1.564155|1.711698|1.853776|5.686738|3.961940|6.740831|5.221819|4.527642|5.111681|7.665539|13.910054|8.069366|53.358707| |2.042486|2.209695|0.061276|1.990888|3.155809|2.824378|1.865789|1.782343|1.614247|1.522570|1.455968|1.575290|1.676659|4.613246|3.036105|5.153253|3.811708|3.618219|4.301906|6.258206|7.435617|4.977897|16.561879|388.023441| |1.918299|2.104580|0.058328|1.941387|3.082123|2.802372|1.882013|1.802097|1.651011|1.557453|1.470700|1.574073|1.670085|4.368678|2.799270|4.697530|3.468268|3.411766|4.109951|5.685121|5.949659|4.264038|10.229107|93.316657|73.516695| |1.958767|2.072503|0.056684|1.872829|2.985237|2.648413|1.757661|1.707888|1.548193|1.479668|1.427798|1.549803|1.628246|4.304146|2.770949|4.665091|3.444040|3.411293|4.151167|5.792772|5.945236|4.221564|10.173485|93.261773|13.898734|73.516695| |1.847504|1.976818|0.055785|1.782049|2.869732|2.485574|1.654379|1.569577|1.436041|1.353631|1.300063|1.396234|1.486596|3.995881|2.619486|4.638356|3.072267|2.826964|3.134499|4.041745|4.882107|3.910749|10.112204|75.935740|13.069947|13.088737|36.858105| |1.817627|1.965608|0.056295|1.779049|2.876589|2.474882|1.652777|1.549745|1.424768|1.332769|1.274218|1.360823|1.458654|3.922988|2.573976|4.644094|2.933121|2.647089|2.843492|3.528047|4.313661|3.703810|8.362643|49.177274|10.798870|8.743193|13.728748|36.858105| |1.659919|1.775716|0.051131|1.615544|2.643394|2.227780|1.499165|1.406860|1.302830|1.221987|1.172706|1.246446|1.332157|3.472307|2.246253|4.114527|2.476082|2.244788|2.367702|2.821961|3.334080|3.011271|5.916470|33.509612|7.648748|6.795738|7.943628|13.784242|36.858105| |1.556212|1.639621|0.046900|1.492995|2.456279|2.050095|1.383699|1.309969|1.215384|1.148552|1.109053|1.179155|1.251413|3.188346|2.042266|3.732969|2.240735|2.058568|2.179404|2.572429|2.962591|2.675294|5.122032|29.881039|6.629605|6.615809|6.927143|7.993962|13.807966|36.858105| |1.574707|1.646169|0.046609|1.494909|2.452267|2.056404|1.384855|1.321989|1.222509|1.161901|1.125977|1.201917|1.268930|3.227061|2.064724|3.730097|2.300672|2.139404|2.301708|2.751325|3.127748|2.749811|5.453101|33.679440|7.064912|7.989620|8.008681|6.915800|7.965496|13.863476|36.858105| |1.706093|1.792312|0.050369|1.620150|2.632864|2.243797|1.501857|1.437275|1.320565|1.255051|1.214202|1.302696|1.375861|3.575251|2.307542|4.105719|2.649184|2.475598|2.727429|3.386373|3.882495|3.240100|7.156975|49.421415|9.278428|11.832641|13.783610|7.922207|6.854050|7.963031|13.816911|36.858105| |1.462235|1.511016|0.042622|1.377736|2.274792|1.888470|1.277857|1.227564|1.139194|1.089145|1.060725|1.130653|1.186544|2.936008|1.855055|3.350236|2.042540|1.921282|2.058310|2.405523|2.661475|2.380699|4.416303|26.612139|5.732037|6.768731|5.290619|4.661984|5.295329|8.169791|14.303469|8.102682|97.533100| |1.434076|1.501549|0.043067|1.375130|2.281497|1.879426|1.276370|1.209273|1.128273|1.068223|1.033839|1.094744|1.159319|2.880642|1.824165|3.355167|1.963198|1.811432|1.895819|2.183957|2.470505|2.289101|4.084046|23.098825|5.292941|5.287251|4.667668|5.288684|8.108414|14.309244|8.159055|5.292411|16.043346|97.533100| |17.557298|8.842202|0.173826|6.801144|10.521836|7.144714|3.965265|3.683966|2.862802|2.572888|2.728267|3.410305|4.184609|12.746140|5.293748|8.478214|4.143387|4.041849|3.173288|2.727721|2.744920|3.280697|3.202195|14.311849|3.367300|3.480332|1.800255|1.751882|1.596077|1.505226|1.535344|1.671325|3.221776|3.117633|0.500000| |17.617268|8.875331|0.212428|6.991846|12.917519|6.510751|3.754350|3.285843|2.663228|2.347903|2.462846|2.929657|3.621755|10.129370|4.608569|8.282406|3.487590|3.227764|2.622838|2.349373|2.434507|2.917159|2.928133|13.112675|3.100075|3.145131|1.692439|1.677125|1.547967|1.455278|1.465185|1.572153|3.076367|3.041984|0.300258|0.500000| |17.594158|8.896925|0.215542|5.520021|8.705371|5.827630|3.287278|2.936784|2.391785|2.144797|2.213879|2.624104|3.118329|12.605743|6.326118|11.729066|4.481270|3.916034|3.092807|2.784400|2.952726|3.682112|3.498665|15.245213|3.519429|3.661739|1.952859|1.915190|1.750813|1.646390|1.669894|1.809291|3.488862|3.408391|0.300277|0.299751|0.500000| |5.078948|7.537333|0.167948|9.503702|10.889292|26.074542|8.999194|6.570671|4.485023|3.560519|3.316675|3.942397|5.322898|15.976427|5.985749|8.325779|5.216112|5.575599|4.172737|3.389693|3.283789|3.887491|3.683922|16.446624|4.083333|3.834442|1.997413|1.977815|1.758825|1.611243|1.621952|1.786994|3.331596|3.296959|0.141068|0.120947|0.118939|0.500000| |3.390484|4.331068|0.111403|5.986780|9.317267|12.555237|17.533131|8.856384|7.114457|4.616774|3.848886|4.067341|5.477099|7.626790|3.516045|5.530461|3.249545|3.420267|2.938798|2.542902|2.461010|2.737478|2.915243|13.584058|3.474297|3.166227|1.692739|1.703088|1.541187|1.413244|1.407631|1.526284|2.910111|2.929889|0.093404|0.089772|0.081644|0.218728|0.500000| |3.854182|4.730020|0.119681|7.553760|14.090962|12.661856|17.633110|8.818821|6.795312|4.521983|4.175310|4.541120|6.856199|7.406282|3.317449|5.375335|2.922726|3.002564|2.556716|2.233617|2.192631|2.467152|2.626938|12.224302|3.069609|2.883319|1.547110|1.553524|1.422218|1.316378|1.312695|1.412629|2.735743|2.749154|0.106020|0.107323|0.089062|0.180047|0.302527|0.500000| |3.353516|3.907427|0.093471|4.933909|7.587926|9.606138|8.919753|17.458612|8.911163|6.849599|5.707168|6.860284|8.903675|7.388922|3.338342|5.053191|3.269390|3.792603|3.308064|2.709958|2.488084|2.689420|2.891268|13.680679|3.474080|3.285741|1.667997|1.635071|1.472369|1.369763|1.389020|1.521855|2.894763|2.829335|0.100652|0.086154|0.080829|0.195098|0.212764|0.174175|0.500000| |2.547391|2.933145|0.075296|3.674937|6.230719|6.388565|6.961561|8.805755|17.516744|8.827357|5.489418|4.841261|5.496198|5.251342|2.536864|4.051166|2.468266|2.695358|2.466786|2.151130|2.024339|2.152193|2.441258|11.779491|3.045988|2.803261|1.471689|1.466880|1.338609|1.242841|1.245979|1.346340|2.603455|2.593016|0.072988|0.068555|0.062848|0.121678|0.216421|0.168193|0.215005|0.500000| |2.679729|2.996950|0.076619|3.898264|7.110334|6.304190|6.986309|8.846622|17.478713|8.852922|6.778417|5.671682|6.806044|5.088321|2.422274|3.934873|2.282604|2.439040|2.198451|1.931638|1.846007|1.988476|2.241918|10.763881|2.741232|2.577157|1.361971|1.358144|1.250018|1.167379|1.169975|1.256288|2.458277|2.449522|0.077044|0.074276|0.064972|0.111769|0.178710|0.205600|0.174249|0.303213|0.500000| |2.355315|2.565985|0.064420|3.032166|5.118818|4.983578|4.516007|6.749074|8.855939|17.496523|8.856593|6.788883|5.658969|4.712442|2.295600|3.634907|2.299713|2.607832|2.455396|2.109017|1.930234|2.007814|2.321738|11.379813|2.925060|2.774764|1.409147|1.380125|1.259345|1.183833|1.202050|1.304852|2.532718|2.468766|0.070191|0.062738|0.058787|0.099503|0.121506|0.110918|0.202003|0.215136|0.173790|0.500000| |2.142810|2.316479|0.059332|2.766209|4.874376|4.373644|4.078533|5.471612|8.821569|17.523380|8.808729|5.491632|4.837093|4.112713|2.024477|3.279771|1.988523|2.180424|2.048109|1.805307|1.687711|1.764098|2.063266|10.132563|2.602929|2.460465|1.276317|1.261032|1.161792|1.093205|1.103220|1.186360|2.331649|2.296101|0.062774|0.058481|0.053522|0.084297|0.111026|0.108573|0.140296|0.212541|0.214993|0.303386|0.500000| |2.252828|2.324530|0.058266|2.708535|4.793831|4.106135|3.510523|4.810585|5.485643|8.813558|17.522227|8.805768|5.481263|4.119870|2.011739|3.248518|1.973941|2.188357|2.049769|1.788333|1.661287|1.737548|2.022708|9.926380|2.508649|2.451080|1.247796|1.218620|1.123925|1.067491|1.086914|1.171230|2.312409|2.242341|0.068295|0.061446|0.056173|0.079588|0.088994|0.093751|0.127681|0.123221|0.139213|0.214957|0.211463|0.500000| |2.453924|2.547355|0.064059|3.094099|5.697644|4.625243|4.153871|5.628486|6.775169|8.855284|17.490262|8.854922|6.775253|4.356214|2.097157|3.418217|2.002581|2.170270|1.989448|1.746217|1.651033|1.755548|2.014228|9.779832|2.463698|2.391186|1.239366|1.220407|1.128887|1.068159|1.080833|1.159675|2.294347|2.248767|0.073460|0.068390|0.060117|0.085731|0.101952|0.117680|0.131812|0.139297|0.199448|0.173819|0.214794|0.303181|0.500000| |2.953269|3.055608|0.073333|3.562611|5.965298|5.590680|4.496847|6.761877|5.670826|6.790572|8.857318|17.493271|8.846901|5.586989|2.623524|4.094834|2.584677|2.977744|2.709263|2.264885|2.069759|2.191280|2.453052|11.840830|2.961865|2.930272|1.459955|1.412994|1.287575|1.219188|1.248869|1.361503|2.641702|2.536950|0.093455|0.077652|0.072310|0.110965|0.107768|0.111313|0.202444|0.126858|0.131296|0.199836|0.139345|0.214802|0.173816|0.500000| |2.995271|2.963849|0.071613|3.488760|6.225911|5.069505|4.052990|5.478961|4.842301|5.493253|8.815057|17.527553|8.825714|5.124866|2.411443|3.863976|2.299644|2.541376|2.291768|1.967058|1.842806|1.972974|2.216105|10.668469|2.644864|2.640323|1.338498|1.302023|1.198031|1.139011|1.163095|1.256868|2.472801|2.386297|0.095196|0.081804|0.072530|0.095897|0.094898|0.109099|0.140469|0.106629|0.126909|0.139378|0.123169|0.211470|0.214836|0.303488|0.500000| |3.676999|3.869231|0.093008|5.271426|10.121077|7.679715|6.908496|8.854055|6.804405|5.663951|6.769528|8.839209|17.498484|6.236951|2.814588|4.534744|2.558088|2.730664|2.373155|2.047949|1.965738|2.164696|2.358320|11.146985|2.770606|2.699052|1.407192|1.389041|1.277291|1.200910|1.212621|1.306132|2.556715|2.515460|0.111504|0.103454|0.084741|0.128630|0.141884|0.207996|0.174240|0.139585|0.200646|0.131119|0.126811|0.139049|0.199256|0.173588|0.214609|0.500000| |4.568789|4.775861|0.106933|6.252098|10.277076|9.456791|6.831343|8.819005|5.500185|4.837699|5.490805|8.833309|17.565428|8.089917|3.458287|5.343602|3.151753|3.481886|2.926607|2.438394|2.307126|2.566309|2.703890|12.634543|3.111071|3.075545|1.568228|1.531514|1.394098|1.310671|1.333407|1.451117|2.802848|2.723697|0.149932|0.119602|0.102926|0.167270|0.139592|0.170253|0.214903|0.123252|0.139687|0.126681|0.106588|0.123204|0.139414|0.214943|0.212765|0.303962|0.500000| |4.343410|5.105463|0.118741|4.557049|6.340831|7.110705|4.060298|3.948531|3.076866|2.792975|2.700735|3.234304|3.695014|13.960461|6.926296|8.606810|8.834174|17.758848|8.900311|5.621155|4.866376|5.616800|4.911003|21.447171|5.146727|5.151210|2.439151|2.306524|1.995680|1.845457|1.910979|2.176098|3.909371|3.701280|0.129885|0.098126|0.115286|0.191309|0.106999|0.094606|0.128716|0.083949|0.076237|0.082614|0.067541|0.068891|0.068223|0.098925|0.082373|0.088366|0.119142|0.500000| |2.811229|3.103020|0.078440|2.899262|4.374209|4.440862|2.877618|2.924519|2.500848|2.387471|2.270831|2.573985|2.715128|7.108963|4.107985|5.931446|5.670827|8.948347|17.686900|8.969996|5.610444|4.979091|5.634260|26.808218|6.632798|6.735869|2.807134|2.544140|2.152160|2.004092|2.124594|2.496084|4.330961|3.958411|0.082392|0.067722|0.077528|0.108233|0.079878|0.069285|0.095284|0.070261|0.061930|0.072757|0.059468|0.060086|0.057074|0.080175|0.066119|0.066261|0.081896|0.214788|0.500000| |2.355021|2.574622|0.068483|2.348175|3.635439|3.448859|2.260984|2.215236|1.966505|1.868218|1.778020|1.955182|2.067332|5.651905|3.581296|5.575504|4.967533|5.644694|8.970447|17.756248|8.862384|5.650710|9.362531|49.660676|11.873339|12.472276|4.228623|3.566302|2.846104|2.626213|2.858002|3.583015|5.637103|4.992965|0.066425|0.057840|0.067189|0.081036|0.063939|0.056287|0.068752|0.055922|0.050060|0.055685|0.047793|0.047341|0.045763|0.058866|0.051106|0.052304|0.061369|0.124304|0.218487|0.500000| 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