Version2.1 2020-11-29T05:21:46Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 08-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCc1c2c([nH]n1)OC(=C([C@H]2c3cccc(c3OCc4c(cccc4Cl)F)OC)C#N)N C00622920 RHF 6-31G(d) (6D,7F) CCCc1c2c([nH]n1)OC(=C([C@H]2c3cccc(c3OCc4c(cccc4Cl)F)OC)C#N)N C01[X(C24H22Cl1F1N4O3)] 159 C1 543 CCCc1n[nH]c2c1[C@@H](C(=C(O2)N)C#N)c1cccc(c1OCc1c(F)cccc1Cl)OC CCCc1n[nH]c2c1[C@@H](C(=C(O2)N)C#N)c1cccc(c1OCc1c(F)cccc1Cl)OC CCCc1n[nH]c2OC(=C(C#N)[C@@H](c3cccc(OC)c3OCc4c(F)cccc4Cl)c12)N InChIKey=WTYYVHZVZOYOKO-HXUWFJFHSA-N InChI=1S/C24H22ClFN4O3/c1-3-6-18-21-20(14(11-27)23(28)33-24(21)30-29-18)13-7-4-10-19(31-2)22(13)32-12-15-16(25)8-5-9-17(15)26/h4-5,7-10,20H,3,6,12,28H2,1-2H3,(H,29,30)/t20-/m1/s1 InChI=1/C24H22ClFN4O3/c1-3-6-18-21-20(14(11-27)23(28)33-24(21)30-29-18)13-7-4-10-19(31-2)22(13)32-12-15-16(25)8-5-9-17(15)26/h4-5,7-10,20H,3,6,12,28H2,1-2H3,(H,29,30)/t20-/m1/s1/f/h30H CCCc1c2c([nH]n1)OC(=C([C@H]2c3cccc(c3OCc4c(cccc4Cl)F)OC)C#N)N C01[X(C24H22Cl1F1N4O3)] 159 C01 543 CCCc1n[nH]c2c1[C@@H](C(=C(O2)N)C#N)c1cccc(c1OCc1c(F)cccc1Cl)OC CCC[C]1[N][NH][C]2[C]1[C@@H](C(=C(O2)N)C#N)[C]1[CH][CH][CH][C]([C]1OC[C]1[C]([CH][CH][CH][C]1Cl)F)OC CCC[C]1[N]N[C]2OC(=C(C#N)[C@@H]([C]3[CH][CH][CH][C](OC)[C]3OC[C]4[C](F)[CH][CH][CH][C]4Cl)[C]12)N InChIKey=WTYYVHZVZOYOKO-HXUWFJFHSA-N InChI=1S/C24H22ClFN4O3/c1-3-6-18-21-20(14(11-27)23(28)33-24(21)30-29-18)13-7-4-10-19(31-2)22(13)32-12-15-16(25)8-5-9-17(15)26/h4-5,7-10,20H,3,6,12,28H2,1-2H3,(H,29,30)/t20-/m1/s1 InChI=1/C24H22ClFN4O3/c1-3-6-18-21-20(14(11-27)23(28)33-24(21)30-29-18)13-7-4-10-19(31-2)22(13)32-12-15-16(25)8-5-9-17(15)26/h4-5,7-10,20H,3,6,12,28H2,1-2H3,(H,29,30)/t20-/m1/s1/f/h30H 3656.8904029638 -1922.8786505 1-A 14215.2238 122 421 543 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0.99996 -0.00166 -0.00852 0.00240 0.99621 0.08689 0.00834 -0.08691 0.99618 1 0.00744 0.00446 0.00420 0.15493 0.09285 0.08756 12.85 24.88 33.48 44.73 46.94 66.90 88.19 95.53 101.38 111.51 117.43 132.97 140.00 188.89 210.89 226.21 256.28 285.22 322.79 336.93 351.24 358.29 373.21 386.71 407.74 439.37 456.15 467.55 489.80 513.76 522.33 536.74 546.45 567.49 588.26 621.36 634.79 636.99 715.08 749.53 783.54 787.49 800.14 830.13 839.17 854.53 875.51 885.41 904.25 920.94 945.23 969.41 1032.55 1037.07 1051.16 1090.75 1104.40 1149.05 1154.25 1168.98 1186.31 1208.67 1239.88 1274.43 1277.79 1284.10 1315.70 1337.49 1361.21 1380.01 1388.87 1399.13 1440.50 1455.29 1472.94 1573.27 1590.95 1594.98 1600.74 1643.69 1654.60 1660.75 1687.59 1720.48 1725.16 1746.15 1749.64 1752.29 1784.75 1809.38 1835.36 1836.11 1862.58 1877.66 1885.43 1894.92 1919.89 1928.30 1943.42 1956.03 1968.03 1994.39 2020.99 2041.82 2043.68 2075.09 2088.07 2093.84 2102.38 2137.26 2204.70 2221.08 2250.77 2254.61 2263.36 2334.89 2338.80 2345.64 2356.09 2358.55 2364.48 2365.72 2375.61 2379.30 2385.30 2391.53 2395.72 2421.15 2506.29 2555.25 2564.86 2577.20 2593.27 2605.87 2623.34 2681.77 3701.53 4597.46 4616.61 4628.17 4639.70 4660.45 4681.47 4694.16 4708.20 4708.54 4715.94 4738.73 4796.82 4826.15 4842.63 4865.97 4874.08 4900.56 4901.89 4909.14 5484.04 5648.62 5658.30 0.460339 0.489161 0.490105 0.396362 -1922.418311 -1922.389490 -1922.388545 -1922.482289 3.144189D-04 MUNgauss RevisionA2.0 retrievium 29-Nov-2020 DUDE CCCc1c2c([nH]n1)OC(=C([C@H]2c3cccc(c3OCc4c(cccc4Cl)F)OC)C#N)N C00622920 RHF 6-31G(d) (6D,10F) C1 468.136447 |X|Y|Z| 60.172034 55.042482 86.976203 66.043647 23 6 7 8 19 2 2 |36.858105| |12.469093|36.858105| |7.491310|12.412297|36.858105| |4.896421|7.510498|12.673999|36.858105| |3.880410|5.347897|7.214030|13.344945|36.858105| |3.204708|4.238121|5.223549|8.776459|14.106693|36.858105| |3.292713|4.397231|5.360461|9.005148|8.703116|14.342973|53.358707| |2.900250|3.715340|4.304204|6.238309|6.036630|9.081941|26.125152|0.500000| |4.146737|5.911578|7.824779|14.632949|8.457938|8.670462|19.262400|0.259361|53.358707| |2.644014|3.311451|3.853288|5.449604|7.859553|14.187872|11.095630|0.196907|7.465002|73.516695| |2.516429|3.067283|3.533427|4.633066|6.913481|8.387269|7.372337|0.132086|5.825754|25.058020|36.858105| |2.765726|3.358199|3.924153|4.949675|7.838398|7.160459|6.509154|0.112434|5.681625|14.261922|14.165437|36.858105| |3.530655|4.468606|5.530290|7.012860|12.654766|7.640501|7.165302|0.116664|6.935408|11.367656|7.447047|12.420234|36.858105| |3.500281|4.218173|5.464537|6.244331|8.944350|5.973760|6.169845|0.103187|6.236738|9.119828|5.886418|8.955637|17.639739|0.500000| |3.805185|4.719467|5.097276|5.577079|7.471292|5.304177|5.641144|0.095849|5.720974|8.300555|5.297447|7.545893|12.456871|0.249328|36.858105| 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|2.212531|2.181313|2.374968|2.237002|2.363625|2.072544|2.567203|0.047977|2.663429|3.530550|2.174083|2.541167|2.757084|0.088018|2.802684|2.365003|2.285459|2.555116|3.130926|3.351833|7.658713|5.013593|7.817907|13.839373|36.858105| |2.133219|2.121001|2.361545|2.245019|2.365359|2.093553|2.604575|0.048832|2.694835|3.571952|2.188049|2.528534|2.715930|0.087951|2.646769|2.230377|2.112972|2.296764|2.754205|3.039164|6.881824|4.417563|6.790098|8.037041|13.780693|36.858105| |2.343394|2.358860|2.713750|2.581389|2.719114|2.378799|2.949162|0.054859|3.067366|4.011112|2.447528|2.850616|3.117528|0.104630|2.923984|2.411731|2.229406|2.379351|2.859102|3.292405|7.626528|4.965565|7.835387|6.960609|7.940392|13.774090|36.858105| |2.787701|2.831451|3.332312|3.116287|3.300343|2.776346|3.394521|0.061999|3.579161|4.578123|2.801419|3.373478|3.895076|0.137456|3.643476|2.885578|2.623711|2.809754|3.482284|4.205453|10.487664|7.431648|13.697747|8.096582|6.906143|7.979304|13.766708|36.858105| |3.093377|3.256105|4.154301|3.929996|4.094356|3.380034|4.147361|0.074584|4.440208|5.391135|3.209728|3.825187|4.596688|0.171411|3.896892|3.058771|2.668989|2.730285|3.264303|4.105626|9.415258|6.079739|6.986293|4.782946|4.230243|4.794700|7.111870|10.912194|448.794386| |2.574907|2.513029|2.633995|2.435420|2.578385|2.209659|2.717133|0.050296|2.844109|3.722374|2.298055|2.742166|3.078626|0.095585|3.410255|2.875088|2.887183|3.449611|4.513926|4.470092|10.103329|6.863994|8.166305|14.348155|8.227241|5.333975|4.687111|5.336446|30.226545|97.533100| |3.129491|3.181257|3.119715|2.923948|3.173535|2.656245|3.200640|0.058425|3.340009|4.438106|2.757572|3.369656|3.921525|0.110889|5.278651|4.628780|5.205652|7.896573|14.147120|8.174888|12.744509|6.423529|4.809337|4.742490|3.598772|3.015738|3.016889|3.616215|25.433695|13.444576|73.516695| |2.753226|2.741324|2.618513|2.465157|2.628246|2.274614|2.792771|0.051776|2.899656|3.850184|2.363094|2.778532|3.101510|0.086183|3.976609|3.798693|4.514291|6.726130|8.012846|5.250486|8.372086|4.458101|3.701712|3.860558|3.123188|2.620653|2.556912|2.929467|20.769158|11.156166|24.204754|36.858105| |2.428637|2.815419|3.180872|3.692380|5.043030|4.660684|4.792196|0.086635|4.346061|9.316881|8.088323|13.296994|7.460558|0.190125|6.173893|4.941841|3.952835|3.704403|4.143393|5.351819|9.461473|3.900136|3.561304|3.110804|2.749841|2.709299|2.987444|3.459859|29.224149|6.639214|6.288787|2.925020|36.858105| |2.181661|2.460254|2.723897|3.046296|3.893000|3.649507|3.962840|0.073280|3.654302|7.220354|5.664609|7.410283|5.303296|0.144438|4.884681|4.091366|3.517544|3.440670|3.873728|4.691376|8.641000|3.637068|3.466748|3.153736|2.839628|2.776544|2.980494|3.345272|26.748550|6.772529|6.166377|2.926310|16.727231|53.358707| |2.138258|2.528820|2.824399|3.507311|4.640424|5.525993|5.695662|0.109657|4.597667|15.278606|13.998954|7.870308|4.959505|0.118924|4.022605|3.862812|3.139411|2.757535|2.811862|3.305272|5.583048|2.622528|2.430476|2.169879|1.992097|2.009175|2.208643|2.452484|21.859783|4.670315|4.331812|2.142835|6.808535|7.467688|53.358707| |17.549796|8.783003|5.461192|4.055839|3.362035|2.868147|4.016126|0.073591|4.885065|4.304835|2.311368|2.512295|3.107502|0.084197|3.435684|3.500811|3.479441|3.386761|3.322295|3.354345|5.370198|3.261391|2.667911|2.361614|2.043418|1.953410|2.108464|2.462867|21.326152|5.413329|5.338861|2.726480|2.236786|2.762909|2.715306|0.500000| |17.534474|8.769819|6.802348|4.531388|3.532944|2.999262|4.302657|0.078512|5.477770|4.418501|2.343231|2.536586|3.164114|0.088651|3.260518|3.141316|2.959251|2.878606|2.961919|3.161132|5.335574|3.335633|2.804091|2.422625|2.117962|2.072897|2.290017|2.685722|24.344340|5.362254|4.836714|2.419811|2.235992|2.748694|2.734911|0.301653|0.500000| |17.531105|8.770741|6.776617|4.524310|3.790233|3.067895|4.146797|0.074361|5.051651|4.568981|2.508178|2.823109|3.647368|0.103415|4.024892|3.762935|3.620557|3.685148|3.918916|4.127102|6.849149|4.467662|3.484966|2.968264|2.495395|2.375362|2.606013|3.157327|27.427209|6.706719|6.384165|3.097525|2.524726|3.108740|2.902198|0.301806|0.301544|0.500000| |8.844919|17.546799|8.884272|6.911808|4.866853|4.172905|6.288336|0.111078|8.672522|5.809755|2.935681|3.092647|3.906093|0.100660|4.005727|4.178125|3.727206|3.287773|3.194934|3.484691|5.490066|3.124362|2.578914|2.225419|1.945783|1.905691|2.107076|2.472334|22.814391|4.951640|4.875596|2.424788|2.586599|3.087914|3.339811|0.212303|0.210315|0.172779|0.500000| |8.854383|17.550464|8.837377|6.886902|5.608129|4.360952|5.830158|0.100196|7.231094|6.160438|3.277809|3.655487|4.938756|0.123899|5.751653|6.103269|5.389917|4.670326|4.497442|4.922747|7.171001|3.988852|3.075956|2.623637|2.224817|2.131872|2.344714|2.824124|25.290328|5.944351|6.458296|3.101187|3.062179|3.622749|3.655771|0.212398|0.172868|0.210769|0.303643|0.500000| |6.887878|8.827426|17.556028|8.972047|6.834810|4.751412|6.148556|0.102687|7.904253|6.521265|3.539603|4.132126|6.114097|0.183287|5.701186|4.655036|3.863009|3.690137|4.131952|5.212671|9.029006|5.498952|4.206644|3.275980|2.744638|2.716799|3.171325|4.067270|41.398029|6.920895|6.343159|2.899442|3.428321|4.008707|3.848110|0.140476|0.170104|0.203968|0.173942|0.210660|0.500000| |6.871959|8.847345|17.558324|9.023352|5.607653|4.517882|6.707851|0.114752|9.933551|6.117655|3.121829|3.366344|4.413790|0.125363|3.991399|3.621722|3.099266|2.889457|3.056685|3.582000|6.190749|3.697533|3.132422|2.576452|2.259347|2.282057|2.636086|3.169089|32.377155|5.463922|4.824068|2.324793|2.795941|3.316008|3.487474|0.140574|0.204344|0.168375|0.213360|0.173688|0.303494|0.500000| |3.522280|4.613960|4.502615|5.431098|6.858897|6.002484|6.568700|0.113312|6.262396|9.563697|5.442365|6.024255|6.989245|0.141422|8.901745|17.734081|8.964547|5.645543|4.953080|5.657659|7.501200|3.494140|2.825736|2.474267|2.132030|2.044143|2.221350|2.615341|22.844252|5.620205|6.526075|3.139223|4.686838|5.208316|5.791420|0.092695|0.084452|0.095598|0.120469|0.161289|0.120732|0.100771|0.500000| |3.253267|3.783557|3.341579|3.466395|3.789817|3.396711|4.135591|0.075960|4.165970|5.689810|3.328227|3.681078|4.082118|0.096603|5.632779|8.956672|17.718586|8.922457|5.660764|4.958266|6.507711|3.164034|2.566921|2.361983|2.030239|1.888761|1.980620|2.287363|18.751354|5.652026|7.461011|3.911093|3.395653|4.180847|3.982977|0.091813|0.076728|0.090366|0.098602|0.133711|0.092513|0.078350|0.215904|0.500000| |3.113172|3.280719|2.963885|2.868374|3.077715|2.676119|3.276187|0.060431|3.381775|4.497544|2.715554|3.138468|3.532704|0.090869|4.929619|5.658234|8.917158|17.762891|8.917779|5.621405|7.489370|3.730683|2.979478|2.855197|2.389767|2.134099|2.174400|2.513852|19.348092|7.293431|12.559125|7.467439|3.128828|4.063379|3.306689|0.087976|0.073576|0.092660|0.081729|0.110424|0.087228|0.070963|0.124456|0.216132|0.500000| |3.775772|3.674932|3.848949|3.359974|3.492165|2.812587|3.438404|0.062012|3.721684|4.527588|2.747913|3.376589|4.228566|0.132917|5.011659|3.973510|3.901033|4.723904|6.832613|7.298847|16.507796|17.695878|8.956369|7.251689|4.775896|3.997897|4.202645|5.628101|37.130737|17.837196|14.342272|5.429365|3.385158|4.377652|3.224849|0.094491|0.092747|0.129520|0.084524|0.109363|0.133622|0.094101|0.092043|0.089977|0.114857|0.500000| |4.445121|4.528056|5.353322|4.461265|4.532666|3.448533|4.199305|0.073964|4.681523|5.322152|3.170062|3.945672|5.408713|0.187538|5.672987|4.204737|3.759589|4.078394|5.344881|7.035911|16.518423|17.618778|8.899953|5.692560|4.199658|3.946939|4.646687|6.951197|56.000210|11.449866|9.089582|3.790731|3.703490|4.556388|3.587541|0.103570|0.110948|0.152125|0.100681|0.128282|0.212832|0.128474|0.100457|0.087073|0.096419|0.301544|0.500000| |2.024923|1.985702|2.123573|2.007814|2.115291|1.878182|2.339583|0.044026|2.417393|3.223598|1.980450|2.284626|2.441910|0.076092|2.516704|2.173446|2.135626|2.401688|2.889397|2.987538|6.520230|4.117639|5.615729|8.983636|17.750360|8.841448|5.628718|4.972452|27.424785|16.918113|6.002007|3.055880|2.485016|3.534513|2.501676|0.052637|0.053855|0.063013|0.049623|0.056474|0.067075|0.056232|0.054609|0.053236|0.063500|0.114143|0.097312|0.500000| |1.915220|1.902132|2.102327|2.014468|2.113480|1.903201|2.387055|0.045162|2.455753|3.275509|1.996293|2.264121|2.386148|0.075847|2.316419|1.989914|1.894460|2.043154|2.397459|2.606035|5.682415|3.536501|4.909821|5.689295|8.933163|17.730355|8.940213|5.666816|31.798218|9.646277|4.636030|2.324987|2.427766|3.413542|2.531165|0.049098|0.052071|0.058556|0.048018|0.052944|0.065996|0.056948|0.051190|0.047565|0.053255|0.090959|0.089929|0.212521|0.500000| |2.208152|2.235627|2.596341|2.500584|2.616713|2.330902|2.917356|0.054667|3.020196|3.947182|2.384594|2.718235|2.922525|0.097170|2.672372|2.234958|2.052090|2.151764|2.526772|2.906873|6.469002|4.059354|5.613468|5.000979|5.643244|8.894359|17.761821|8.940353|54.884598|8.344175|4.644597|2.249379|2.814004|3.801605|2.951259|0.055180|0.060723|0.067133|0.056138|0.061079|0.082779|0.071278|0.058095|0.051130|0.054781|0.096773|0.110389|0.123568|0.214522|0.500000| |2.528108|2.477186|2.402280|2.252044|2.384183|2.080406|2.571345|0.047938|2.670255|3.536356|2.167993|2.530164|2.790962|0.079227|3.412307|3.192400|3.620228|4.906997|5.889812|4.421050|7.663123|4.279951|3.775052|4.181879|3.412006|2.780721|2.638787|2.964557|20.374673|12.920201|17.031579|17.651982|2.692811|3.725146|2.701195|0.069241|0.062830|0.079326|0.061188|0.075962|0.074172|0.060223|0.075231|0.089011|0.145973|0.145994|0.099765|0.095180|0.068683|0.063959|0.500000| |2.492280|2.535692|2.429089|2.345687|2.539558|2.236394|2.730896|0.050914|2.791333|3.850970|2.385625|2.781793|3.002647|0.081852|3.837591|3.793537|4.616682|6.754847|7.120215|4.826089|7.530751|3.809291|3.255367|3.381415|2.827108|2.413800|2.356120|2.659615|19.143063|9.357293|16.460895|17.566559|2.980792|4.121357|2.986996|0.068869|0.061249|0.076036|0.063332|0.079963|0.073500|0.059997|0.087812|0.113593|0.220935|0.120890|0.091607|0.077428|0.060215|0.058241|0.299676|0.500000| |2.932794|2.858336|2.643959|2.448688|2.551234|2.212877|2.757906|0.051238|2.895425|3.705667|2.231466|2.581003|2.917690|0.080255|3.730464|3.701315|4.535811|6.692138|6.950279|4.685047|7.289683|4.040245|3.322612|3.391273|2.789999|2.385583|2.349927|2.687170|19.520281|9.462494|16.429993|17.555174|2.641138|3.536512|2.747779|0.082527|0.070867|0.091698|0.070325|0.090325|0.080320|0.065302|0.085867|0.112363|0.227353|0.137652|0.099864|0.075765|0.059236|0.058051|0.299888|0.298849|0.500000| |2.020841|2.378549|2.659736|3.304399|4.182571|5.208142|5.686566|0.114088|4.496624|14.498570|9.511574|5.898669|4.190076|0.103434|3.423164|3.323234|2.757954|2.438247|2.474721|2.866338|4.898249|2.367093|2.219567|1.989741|1.846826|1.879323|2.068133|2.268676|20.428181|4.267979|3.866772|1.933444|5.130100|5.944305|26.027581|0.052456|0.053327|0.055546|0.064993|0.069091|0.072991|0.068263|0.102373|0.072515|0.060452|0.059694|0.066722|0.047470|0.048709|0.057061|0.050087|0.054766|0.050997|0.500000| |2.018313|2.342793|2.601603|3.120587|4.036804|4.472444|4.769832|0.091718|4.021509|10.843043|9.448223|7.235618|4.577988|0.114110|3.839932|3.612726|3.016193|2.720048|2.811770|3.282637|5.656135|2.629490|2.477447|2.237448|2.067608|2.083129|2.271181|2.496431|21.712875|4.811677|4.395261|2.178819|7.732586|9.142018|26.025481|0.052445|0.052689|0.056528|0.062552|0.069220|0.073657|0.065804|0.106125|0.077632|0.066939|0.065975|0.072053|0.053139|0.053686|0.061769|0.056392|0.062405|0.056382|0.314878|0.500000| 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