Version2.4 2021-05-27T07:20:16Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 27-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1cc(c(cc1OC)OC)[C@@H]2CC(=O)Nc3c2n(cc3C(=O)[O-])c4cccc(c4)F C44893920 RHF 6-31G(d) (6D,7F) COc1cc(c(cc1OC)OC)[C@@H]2CC(=O)Nc3c2n(cc3C(=O)[O-])c4cccc(c4)F C01[X(C23H20F1N2O6)] 150 C1 520 COc1cc(OC)c(cc1[C@@H]1CC(=O)Nc2c1n(cc2C(=O)[O-])c1cccc(c1)F)OC COc1cc(OC)c(cc1[C@@H]1CC(=O)Nc2c1n(cc2C(=O)[O-])c1cccc(c1)F)OC COc1cc(OC)c(cc1OC)[C@@H]2CC(=O)Nc3c(cn(c4cccc(F)c4)c23)C([O-])=O InChIKey=IVCPKKNYOFWHDT-HNNXBMFYSA-M InChI=1S/C23H21FN2O6/c1-30-17-10-19(32-3)18(31-2)8-14(17)15-9-20(27)25-21-16(23(28)29)11-26(22(15)21)13-6-4-5-12(24)7-13/h4-8,10-11,15H,9H2,1-3H3,(H,25,27)(H,28,29)/p-1/t15-/m0/s1 InChI=1/C23H21FN2O6/c1-30-17-10-19(32-3)18(31-2)8-14(17)15-9-20(27)25-21-16(23(28)29)11-26(22(15)21)13-6-4-5-12(24)7-13/h4-8,10-11,15H,9H2,1-3H3,(H,25,27)(H,28,29)/p-1/t15-/m0/s1/fC23H20FN2O6/h25H/q-1 COc1cc(c(cc1OC)OC)[C@@H]2CC(=O)Nc3c2n(cc3C(=O)[O-])c4cccc(c4)F C01[X(C23H20F1N2O6)] 150 C01 520 COc1cc(OC)c(cc1[C@@H]1CC(=O)Nc2c1n(cc2C(=O)[O-])c1cccc(c1)F)OC CO[C]1[CH][C]([C]([CH][C]1[C@@H]1CC(=O)N[C]2=C1N(C=[C]2[C]([O])=O)[C]1[CH][CH][CH][C]([CH]1)F)OC)OC CO[C]1[CH][C](OC)[C]([CH][C]1OC)[C@@H]2CC(=O)Nc3c(cn([C]4[CH][CH][CH][C](F)[CH]4)c23)C([O])=O InChIKey=KVYCYIAFCMTINF-HNNXBMFYSA-N InChI=1S/C23H20FN2O6/c1-30-17-10-19(32-3)18(31-2)8-14(17)15-9-20(27)25-21-16(23(28)29)11-26(22(15)21)13-6-4-5-12(24)7-13/h4-8,10-11,15H,9H2,1-3H3,(H,25,27)/t15-/m0/s1 InChI=1/C23H20FN2O6/c1-30-17-10-19(32-3)18(31-2)8-14(17)15-9-20(27)25-21-16(23(28)29)11-26(22(15)21)13-6-4-5-12(24)7-13/h4-8,10-11,15H,9H2,1-3H3,(H,25,27)/t15-/m0/s1/f/h25H 3302.4173305754 -1540.1372701 1-A 13087.3540 115 405 520 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12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 1.00783 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 12789.8147 15068.4681 19595.8976 0.99981 -0.01842 0.00668 0.01840 0.99982 0.00374 -0.00675 -0.00361 0.99997 1 0.00677 0.00575 0.00442 0.14111 0.11977 0.09210 24.03 24.85 42.64 51.86 57.00 69.01 87.40 97.38 109.52 119.20 149.80 175.55 190.62 209.56 228.51 257.04 279.53 306.60 332.32 344.64 364.21 392.43 395.22 417.50 424.71 456.23 464.44 500.84 515.37 551.19 560.34 582.81 625.23 671.50 689.45 720.48 731.47 751.88 763.60 786.21 805.00 815.17 838.51 888.06 942.39 955.47 985.45 987.40 1026.98 1046.78 1069.87 1106.22 1111.99 1124.76 1160.01 1168.09 1187.45 1199.14 1246.00 1250.92 1267.60 1324.89 1343.91 1345.55 1371.74 1404.64 1417.82 1433.28 1485.64 1507.01 1530.47 1567.24 1581.02 1585.42 1618.42 1643.74 1700.28 1712.72 1731.55 1742.72 1769.66 1778.92 1811.35 1850.12 1855.06 1862.05 1862.61 1873.78 1886.79 1903.03 1914.43 1928.26 1931.73 1974.78 1977.56 1994.44 2003.47 2047.58 2058.18 2069.56 2087.84 2122.59 2149.72 2165.21 2180.70 2194.83 2235.18 2254.38 2317.71 2340.55 2344.90 2353.41 2365.69 2375.26 2376.14 2377.53 2378.02 2391.04 2392.25 2394.82 2411.17 2458.04 2467.83 2577.59 2581.29 2609.10 2619.98 2628.58 2742.61 2802.66 4594.21 4597.96 4603.63 4621.68 4674.29 4679.99 4715.20 4715.76 4763.94 4764.62 4765.33 4772.17 4844.38 4887.16 4896.16 4925.23 4933.45 4942.93 4989.03 5419.73 0.430544 0.457487 0.458431 0.369734 -1539.706726 -1539.679783 -1539.678839 -1539.767537 2.974945D-04 MUNgauss RevisionA2.1 retrievium 27-May-2021 DUDE COc1cc(c(cc1OC)OC)[C@@H]2CC(=O)Nc3c2n(cc3C(=O)[O-])c4cccc(c4)F C44893920 RHF 6-31G(d) (6D,10F) C1 439.130540 |X|Y|Z| 77.624251 68.233407 49.047951 63.807508 21 6 7 19 2 |36.858105| |13.604743|73.516695| |8.036370|25.032086|36.858105| |6.764011|13.995913|13.809648|36.858105| |4.526436|9.171580|7.832302|13.675275|36.858105| |3.808816|8.194971|6.849471|8.012937|13.754183|36.858105| |3.992688|9.381239|7.927905|6.940753|7.888977|13.675633|36.858105| |5.252351|14.479733|13.644248|7.974752|6.796108|7.903449|13.772426|36.858105| |4.761969|13.007886|8.153964|5.295276|4.586402|5.187691|7.891096|14.089231|73.516695| |3.535318|8.479938|5.255336|4.001751|3.786352|4.528799|6.769368|8.028375|24.331544|36.858105| |3.011767|6.165083|4.599881|5.285725|8.149350|13.997265|7.887444|5.191485|7.015880|3.739651|73.516695| |2.597714|5.351460|3.796304|3.998098|5.250896|7.976751|6.769868|4.539226|6.649948|3.830310|24.318942|36.858105| |3.673346|6.804327|4.961560|7.448443|12.436102|7.522381|4.986727|4.394633|5.956936|2.915584|12.208162|4.577998|36.858105| 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|3.833817|6.593060|4.452137|6.538366|7.516762|5.023602|3.868381|3.716343|5.273619|2.556547|8.049810|3.411425|12.697748|0.245741|7.817774|6.677973|8.353991|10.746017|14.111016|36.858105| |3.719983|6.297984|4.069323|5.496280|5.721839|4.229094|3.463864|3.414299|4.988236|2.425930|6.808287|3.036178|7.273927|0.180557|5.015151|4.524038|6.261259|7.309839|8.631204|13.640579|53.358707| |3.711172|5.911567|3.584756|4.570979|4.366429|3.371575|2.907510|2.968390|4.487567|2.182628|5.432640|2.517724|5.151230|0.126374|4.142978|4.157616|5.923583|7.285028|8.626598|8.504345|18.815433|36.858105| |3.820291|5.915123|3.552815|4.568544|4.297087|3.282339|2.832630|2.909605|4.405293|2.137762|5.279062|2.442274|5.150971|0.119734|4.567485|5.093161|7.107039|10.295734|13.334807|8.372588|11.557998|14.075725|36.858105| |3.481579|5.234584|2.998263|3.596665|3.314196|2.671017|2.391460|2.494121|3.901136|1.910588|4.338613|2.071690|3.741258|0.090044|3.585591|4.217381|6.380109|8.176594|7.218241|5.085063|6.956491|7.361857|12.509831|36.858105| |3.180305|4.788178|2.689357|3.118432|2.870169|2.376729|2.165227|2.268422|3.610850|1.781071|3.884508|1.886680|3.160046|0.078585|2.969456|3.332379|5.183629|5.925828|5.177525|4.144807|6.128052|6.582746|8.159305|15.530218|73.516695| |3.374448|5.090852|2.909501|3.449635|3.193050|2.601952|2.339991|2.438254|3.831138|1.883273|4.241932|2.034296|3.577230|0.085302|3.658231|4.632974|7.264376|9.186183|6.613392|4.547525|5.717264|5.281730|8.208984|15.364137|15.132475|73.516695| |3.280881|5.794632|3.747470|4.704437|5.080090|4.124150|3.434266|3.312090|4.906103|2.431973|6.845852|3.132453|5.899640|0.170037|4.124052|3.564899|5.178826|5.334559|5.336027|7.587975|18.530971|7.757461|5.317970|3.805775|6.360641|5.741939|36.858105| |3.317460|5.838937|3.618345|4.223620|4.213479|3.598576|3.202811|3.206600|4.900733|2.425003|5.844128|2.795239|4.355898|0.122566|3.264276|2.944736|4.427022|4.404635|4.170281|5.204661|10.729256|6.310989|4.436591|3.434545|6.020579|5.163242|13.665219|36.858105| |2.799967|5.059802|3.107120|3.442665|3.516719|3.216137|2.940466|2.895639|4.550160|2.317280|5.398353|2.688712|3.564736|0.104514|2.784273|2.491741|3.839343|3.616494|3.245765|3.927599|7.043482|4.380481|3.374265|2.764773|4.909406|4.274219|7.918074|13.784334|36.858105| |2.449801|4.504658|2.819417|3.127345|3.365468|3.194603|2.872852|2.719974|4.271974|2.230581|5.633127|2.854427|3.503699|0.108215|2.771787|2.414861|3.742756|3.416273|3.000497|3.675100|6.175920|3.740562|3.008033|2.480778|4.346459|3.913931|6.805185|7.900269|13.739772|36.858105| |2.445856|4.503947|2.892722|3.325951|3.779742|3.558909|3.046932|2.794413|4.289978|2.241974|6.528804|3.220240|4.190963|0.137450|3.251146|2.730351|4.173329|3.811791|3.373296|4.310486|7.060423|4.012690|3.259427|2.620489|4.486702|4.162043|7.993561|6.958675|8.064145|13.840143|36.858105| |2.752486|4.997374|3.270579|3.985460|4.661535|4.080845|3.325850|3.053835|4.557544|2.329554|7.352115|3.403974|5.665326|0.189003|4.099241|3.359758|4.959284|4.763552|4.438248|6.182497|10.682677|5.306653|4.169855|3.160973|5.273535|4.959310|13.696732|7.927575|6.881280|7.872417|13.836100|36.858105| |2.135189|3.959306|2.535385|2.861744|3.303877|3.247647|2.797372|2.514341|3.912492|2.093028|6.278260|3.225567|3.679388|0.123485|3.018111|2.515275|3.916627|3.426006|2.917895|3.606405|5.453765|3.245439|2.773593|2.294353|3.919730|3.721204|5.301540|4.678536|5.319951|8.169250|14.277891|8.185135|97.533100| |17.567255|16.417306|7.113506|6.792512|4.629324|3.793409|3.838984|4.809196|7.547340|3.259024|5.390915|2.586581|3.866456|0.089645|3.548188|3.970015|6.454888|5.954788|4.362144|4.049980|5.093096|3.787078|4.136152|3.833505|6.004936|6.864457|3.180283|3.097578|2.602539|2.316776|2.360391|2.697204|4.680331|0.500000| |17.562563|16.405337|7.000081|6.754495|4.584208|3.739376|3.774074|4.718416|7.419171|3.204244|5.322720|2.558032|3.846987|0.091741|3.262383|3.414743|5.363297|5.239373|4.293010|4.243035|5.913430|4.432969|4.394423|3.907651|6.439593|6.428951|3.795529|3.936772|3.212067|2.726277|2.691964|3.057007|5.178443|0.299705|0.500000| |17.631709|17.007122|5.886949|4.921129|3.621378|3.191288|3.410566|4.403218|7.702667|3.321136|4.631136|2.308493|3.040034|0.074201|2.745522|2.923560|4.840176|4.298630|3.263903|3.167815|4.257338|3.182212|3.266221|3.106808|5.186586|5.395747|2.826597|2.913914|2.525759|2.217407|2.187014|2.412012|4.341464|0.299727|0.300021|0.500000| |7.594002|12.622074|8.972900|17.790655|9.001803|5.703457|4.992957|5.666945|7.599241|3.338602|7.609460|3.341842|6.991676|0.145231|5.350050|5.436017|7.733143|8.296573|7.110758|7.554983|8.690341|5.639837|5.862387|4.453883|6.677639|7.460123|4.957073|4.433621|3.469359|3.075914|3.253687|3.980071|6.225445|0.226082|0.231159|0.147715|0.500000| |3.335298|7.590357|5.651787|4.994657|5.635739|8.908190|17.813443|8.966192|12.678994|7.617467|12.688418|7.628263|4.079141|0.113035|3.590008|3.067706|5.096090|3.778255|2.823882|3.244650|4.028512|2.524011|2.456183|2.112405|3.436762|3.688610|2.995432|2.830063|2.681533|2.674904|2.820663|2.983657|5.987064|0.089149|0.087728|0.082049|0.108330|0.500000| |3.212134|7.462705|4.743173|3.800555|3.732025|4.589974|6.762475|7.019024|16.446894|17.534975|6.937242|4.135461|2.908117|0.079721|2.586473|2.353913|3.967351|3.034436|2.290628|2.541356|3.329508|2.174009|2.095273|1.857530|3.095799|3.224345|2.513500|2.524427|2.460449|2.395803|2.392784|2.441361|5.049194|0.081883|0.083666|0.083369|0.088256|0.229506|0.500000| |3.244287|7.501157|4.769164|3.816316|3.744118|4.601674|6.771075|7.050624|16.451119|17.538049|6.951767|4.117342|2.917758|0.078154|2.724221|2.525515|4.370525|3.177565|2.316348|2.509232|3.175382|2.097613|2.081344|1.865403|3.069714|3.304238|2.314507|2.262409|2.154745|2.101691|2.148083|2.246882|4.570575|0.086027|0.081369|0.084232|0.088566|0.228340|0.299072|0.500000| 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|2.567923|5.336953|3.737886|3.791388|4.727736|6.966060|6.763143|4.602634|6.945231|4.139243|16.449213|17.541419|4.033956|0.119238|3.884068|3.142231|5.336546|3.687792|2.685276|3.079995|3.707722|2.317251|2.288231|1.975190|3.193987|3.491817|2.746077|2.488093|2.381137|2.481154|2.739757|2.902394|6.135200|0.071549|0.068851|0.063914|0.088134|0.230546|0.120753|0.130826|0.094141|0.300235|0.500000| |2.571716|5.360721|3.758602|3.822676|4.776840|7.024754|6.775083|4.616775|6.948672|4.113613|16.451441|17.541049|4.070230|0.127062|3.556558|2.858368|4.687946|3.505808|2.676151|3.182143|4.009648|2.447962|2.331125|1.983869|3.251069|3.427612|3.135665|2.880272|2.839676|3.035562|3.343804|3.403969|7.525194|0.069670|0.070830|0.063946|0.088864|0.227967|0.130574|0.118822|0.093652|0.300088|0.298965|0.500000| |3.080503|5.790147|4.060812|5.140019|7.072743|6.329620|4.580363|3.906168|5.528233|2.821188|11.917516|4.828287|8.713008|0.206707|17.634970|8.993511|13.510513|7.894594|5.066744|5.625887|5.508651|3.409823|3.676689|3.027703|4.567980|5.547407|3.532526|2.906635|2.550542|2.566095|2.972467|3.583118|6.351648|0.093313|0.084108|0.073434|0.130706|0.110904|0.076311|0.082748|0.068300|0.127392|0.128917|0.109110|0.500000| |2.774933|4.993418|3.349423|4.288148|5.518600|4.630196|3.503776|3.119275|4.556898|2.332879|8.868891|3.809023|8.851297|0.227681|17.499972|9.102575|11.948054|9.078410|6.164497|6.858890|6.432476|3.961109|4.315886|3.443346|5.131348|6.213227|3.987324|3.119865|2.702610|2.747698|3.291963|4.156550|7.047236|0.083392|0.078697|0.066814|0.118597|0.086448|0.064166|0.066688|0.057692|0.106222|0.097392|0.091027|0.302782|0.500000| |3.606658|5.707843|3.452683|4.319471|4.164043|3.278100|2.840758|2.891725|4.395356|2.151811|5.327112|2.475857|4.875898|0.109084|5.642779|9.220443|13.248394|25.841231|9.355110|5.821688|6.129518|4.836287|7.093509|6.773214|8.392487|16.009989|3.399989|2.913640|2.421305|2.273042|2.489987|3.030581|5.067059|0.119378|0.102447|0.086665|0.143654|0.068895|0.057123|0.060079|0.055023|0.065547|0.066788|0.063392|0.127515|0.141698|0.500000| |3.384977|5.383057|3.171766|3.825757|3.625629|2.935954|2.603744|2.677315|4.146362|2.035740|4.781695|2.275546|4.078837|0.104679|3.374911|3.375439|5.003820|5.660846|5.847521|5.856057|12.133815|17.823150|8.724716|6.393289|11.975680|8.142182|6.976044|6.619692|4.646495|3.826318|3.919098|4.875399|7.096501|0.093581|0.113197|0.083046|0.126187|0.063796|0.056642|0.053989|0.052512|0.060394|0.058316|0.062318|0.079837|0.091055|0.108784|0.500000| |3.735727|6.344078|3.778307|4.330520|4.025631|3.387848|3.102333|3.234235|5.005662|2.433702|5.351917|2.575089|4.017557|0.107782|3.094795|2.901028|4.388310|4.440230|4.198644|4.915744|9.860102|6.750288|4.708040|3.718991|6.655622|5.491455|8.921859|17.750500|8.911433|5.630100|4.999266|5.648316|8.331289|0.095040|0.128719|0.091263|0.131481|0.075647|0.069418|0.062578|0.062370|0.066774|0.064945|0.073412|0.076716|0.080934|0.083073|0.208775|0.500000| |2.702320|4.867787|2.902704|3.102376|3.076670|2.860871|2.704534|2.720199|4.389591|2.246269|4.765229|2.426201|3.036768|0.087401|2.445301|2.233804|3.493664|3.243159|2.847959|3.312990|5.709547|3.784568|3.003980|2.548860|4.604277|3.961315|5.642088|8.956529|17.715174|8.934548|5.701744|4.956151|9.616193|0.068869|0.086075|0.069025|0.086967|0.069288|0.066321|0.057510|0.058149|0.063992|0.060604|0.071717|0.062997|0.065676|0.061250|0.114134|0.215544|0.500000| |2.199093|4.066088|2.513298|2.715621|2.904347|2.837812|2.613772|2.473011|3.967150|2.109591|5.071374|2.657860|2.977062|0.091593|2.436015|2.141027|3.372070|2.999562|2.568654|3.056002|4.918465|3.099379|2.574404|2.182249|3.849224|3.484776|4.919123|5.611151|8.817668|17.743996|8.949273|5.631061|16.694632|0.057716|0.067088|0.056072|0.073670|0.069058|0.063431|0.055230|0.054030|0.072568|0.064636|0.079506|0.063682|0.067371|0.056014|0.088583|0.123455|0.212504|0.500000| |2.609493|4.734792|3.121947|3.852428|4.711625|4.134518|3.269134|2.939868|4.371279|2.252562|7.829653|3.564927|6.333313|0.229985|4.717928|3.700105|5.409657|5.115834|4.673904|6.567887|9.669994|4.950321|4.162603|3.159363|5.159985|5.058564|8.852231|5.628621|4.962150|5.638707|8.969118|17.776642|16.783613|0.072523|0.078961|0.063544|0.106503|0.081910|0.065090|0.061342|0.056040|0.099811|0.084056|0.095736|0.112426|0.140039|0.088982|0.121851|0.123862|0.107677|0.124571|0.500000| 1538.133602 -10243.274694 4062.623825 -200.037616 -4842.554883 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