Version2.2 2021-02-11T04:51:05Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 15-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C=CCOc1ccc(cc1)[C@@H]2CC(=O)N(C3=C2C(=O)OC3)c4ccc(c(c4)Cl)F C35143174 RHF 6-31G(d) (6D,7F) C=CCOc1ccc(cc1)[C@@H]2CC(=O)N(C3=C2C(=O)OC3)c4ccc(c(c4)Cl)F C01[X(C22H17Cl1F1N1O4)] 132 C1 473 C=CCOc1ccc(cc1)[C@@H]1CC(=O)N(C2=C1C(=O)OC2)c1ccc(c(c1)Cl)F C=CCOc1ccc(cc1)[C@@H]1CC(=O)N(C2=C1C(=O)OC2)c1ccc(c(c1)Cl)F Fc1ccc(cc1Cl)N2C(=O)C[C@@H](c3ccc(OCC=C)cc3)C4=C2COC4=O InChIKey=PWUXBVYOLLQAJU-INIZCTEOSA-N InChI=1S/C22H17ClFNO4/c1-2-9-28-15-6-3-13(4-7-15)16-11-20(26)25(19-12-29-22(27)21(16)19)14-5-8-18(24)17(23)10-14/h2-8,10,16H,1,9,11-12H2/t16-/m0/s1 InChI=1/C22H17ClFNO4/c1-2-9-28-15-6-3-13(4-7-15)16-11-20(26)25(19-12-29-22(27)21(16)19)14-5-8-18(24)17(23)10-14/h2-8,10,16H,1,9,11-12H2/t16-/m0/s1 C=CCOc1ccc(cc1)[C@@H]2CC(=O)N(C3=C2C(=O)OC3)c4ccc(c(c4)Cl)F C01[X(C22H17Cl1F1N1O4)] 132 C01 473 C=CCOc1ccc(cc1)[C@@H]1CC(=O)N(C2=C1C(=O)OC2)c1ccc(c(c1)Cl)F C=CCO[C]1[CH][CH][C]([CH][CH]1)[C@@H]1CC(=O)N(C2=C1C(=O)OC2)[C]1[CH][CH][C]([C]([CH]1)Cl)F F[C]1[CH][CH][C]([CH][C]1Cl)N2C(=O)C[C@@H]([C]3[CH][CH][C]([CH][CH]3)OCC=C)C4=C2COC4=O InChIKey=PWUXBVYOLLQAJU-INIZCTEOSA-N InChI=1S/C22H17ClFNO4/c1-2-9-28-15-6-3-13(4-7-15)16-11-20(26)25(19-12-29-22(27)21(16)19)14-5-8-18(24)17(23)10-14/h2-8,10,16H,1,9,11-12H2/t16-/m0/s1 InChI=1/C22H17ClFNO4/c1-2-9-28-15-6-3-13(4-7-15)16-11-20(26)25(19-12-29-22(27)21(16)19)14-5-8-18(24)17(23)10-14/h2-8,10,16H,1,9,11-12H2/t16-/m0/s1 2791.6260534449 -1755.8073114 1-A 15305.0552 107 366 473 |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| -104.84913 -26.34208 -20.61648 -20.59003 -20.56575 -20.54874 -15.64508 -11.38478 -11.38438 -11.36480 -11.32983 -11.32639 -11.32560 -11.31423 -11.30004 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|17.692869|9.086243|6.932511|8.881448|3.895275|3.165547|2.645527|2.546394|2.887846|3.625732|2.125929|0.056648|2.018117|1.959321|3.477125|2.513172|1.829724|1.931135|1.805513|3.197522|2.967059|1.667892|1.739473|1.556547|1.467113|1.518706|1.686176|1.826225|13.851334|3.187450|0.289268|0.500000| |9.149449|17.686459|8.706415|12.956780|4.874868|4.027969|3.146310|2.854509|3.122281|3.994645|2.326897|0.061345|2.107992|2.060270|3.547383|2.745133|2.063272|2.190720|2.106710|3.757933|3.477777|1.921493|1.899012|1.670274|1.572138|1.646284|1.862755|2.032161|15.547864|3.438565|0.218062|0.173383|0.500000| |6.068121|8.931789|17.521847|16.570784|7.155250|4.816724|3.836156|3.764468|4.628412|6.840893|2.923256|0.073882|2.698472|2.702014|4.714729|3.523629|2.564920|2.685772|2.448536|4.211658|4.017742|2.294693|2.426130|2.073531|1.930071|2.036493|2.365274|2.645208|19.632313|4.174979|0.130589|0.154895|0.204771|0.500000| |7.251728|8.908383|17.556521|16.478005|7.040150|4.755637|3.791326|3.720473|4.570819|6.735907|2.893250|0.075073|2.706402|2.608605|4.587249|3.284706|2.380281|2.545036|2.304152|4.024152|3.710409|2.100368|2.219350|1.929651|1.782400|1.841595|2.086383|2.334471|16.826391|3.781298|0.143041|0.217174|0.172333|0.300646|0.500000| |3.341878|4.117050|4.864252|13.485571|8.944850|17.736921|8.918580|5.610440|4.975330|5.669091|4.091105|0.111849|3.200456|2.850037|4.551391|3.800362|3.093930|3.684991|3.644995|6.951755|5.424304|2.789680|2.419102|2.075784|1.860140|1.876426|2.115742|2.450343|16.381304|3.785621|0.082607|0.086645|0.116700|0.120939|0.119754|0.500000| |2.428804|2.815159|3.331119|7.625310|5.649972|8.997617|17.716107|8.884098|5.675537|4.962514|7.068060|0.208422|4.546489|3.706284|5.529172|4.984940|4.403787|6.124535|6.168199|12.621388|7.835801|3.792423|2.952793|2.507281|2.163399|2.116763|2.360829|2.829719|17.346301|4.177653|0.061078|0.065473|0.077967|0.089069|0.088146|0.215795|0.500000| |2.637294|2.998343|3.921237|7.477768|5.676792|4.975142|5.654979|8.890331|17.724579|9.006932|6.798945|0.145232|7.266504|7.143870|11.842174|7.409354|4.825688|5.116948|3.791803|6.002410|5.863114|3.573246|4.338731|3.434198|2.892305|2.860994|3.316587|4.222152|23.511650|5.453547|0.063977|0.074887|0.077386|0.114772|0.113718|0.107932|0.124008|0.500000| |3.905180|4.688207|7.399400|12.452991|8.879314|5.636277|4.966462|5.635846|8.944813|17.761316|4.059386|0.098352|3.852139|3.805941|6.675264|4.630153|3.248649|3.445411|2.917606|4.887828|4.643220|2.712020|3.040691|2.529324|2.274490|2.346276|2.733111|3.213393|21.316127|4.671711|0.089290|0.111403|0.113403|0.226490|0.224684|0.124183|0.107751|0.220143|0.500000| |2.079174|2.279137|2.763474|5.336899|3.758218|3.783692|4.689474|6.859852|6.724006|4.623722|8.679519|0.203583|17.637994|9.039800|13.522809|7.767994|5.061378|5.618917|4.004444|6.357839|6.018788|3.630016|4.192317|3.592878|2.900457|2.680283|2.897043|3.589073|19.645688|5.115034|0.051817|0.059325|0.059743|0.077476|0.080435|0.087876|0.116693|0.225050|0.115450|0.500000| |1.798047|1.967091|2.311218|4.498175|3.077455|3.260845|4.132301|5.479521|4.727523|3.519233|8.891509|0.227346|17.515328|9.105977|11.708882|9.116532|6.318235|6.950927|4.824414|7.369151|7.247750|4.413212|4.613472|4.122853|3.182268|2.813563|2.948539|3.651166|19.365214|5.316498|0.045541|0.050636|0.052626|0.065063|0.065581|0.078607|0.111850|0.143102|0.087923|0.303134|0.500000| |1.731871|1.951553|2.221044|4.316339|2.813257|3.001528|3.482489|3.829767|3.464046|2.982926|4.292072|0.102316|3.898056|4.452866|6.573397|8.792065|8.784082|6.238051|6.341392|8.335419|16.606396|17.612476|6.347741|5.044402|4.229126|4.162094|4.790395|6.077954|30.805821|7.573488|0.044686|0.046828|0.054888|0.065749|0.058757|0.076036|0.096849|0.095311|0.075627|0.090112|0.102567|0.500000| |1.559955|1.729542|1.954882|3.785361|2.459501|2.645821|3.131288|3.492879|3.096846|2.618576|4.287087|0.106586|4.111837|4.573573|6.658468|8.887384|8.814134|6.235046|6.340678|8.344613|16.579908|17.594685|6.057005|5.604632|4.412981|3.893894|4.023528|4.860719|25.127600|7.144602|0.040378|0.042605|0.048185|0.056841|0.052680|0.067435|0.089415|0.087004|0.066691|0.092847|0.117020|0.300591|0.500000| 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