Version2.2 2021-02-08T14:47:05Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 09-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)CN2[C@@H](c3c(=O)c4cc(c(cc4oc3C2=O)C)Cl)c5ccccc5F C39913670 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)CN2[C@@H](c3c(=O)c4cc(c(cc4oc3C2=O)C)Cl)c5ccccc5F C01[X(C26H19Cl1F1N1O3)] 147 C1 522 Cc1ccc(cc1)CN1C(=O)c2c([C@H]1c1ccccc1F)c(=O)c1c(o2)cc(c(c1)Cl)C Cc1ccc(cc1)CN1C(=O)c2c([C@H]1c1ccccc1F)c(=O)c1c(o2)cc(c(c1)Cl)C Cc1ccc(CN2[C@H](c3ccccc3F)C4=C(Oc5cc(C)c(Cl)cc5C4=O)C2=O)cc1 InChIKey=BWVHKKWCLCMDBK-HSZRJFAPSA-N InChI=1S/C26H19ClFNO3/c1-14-7-9-16(10-8-14)13-29-23(17-5-3-4-6-20(17)28)22-24(30)18-12-19(27)15(2)11-21(18)32-25(22)26(29)31/h3-12,23H,13H2,1-2H3/t23-/m1/s1 InChI=1/C26H19ClFNO3/c1-14-7-9-16(10-8-14)13-29-23(17-5-3-4-6-20(17)28)22-24(30)18-12-19(27)15(2)11-21(18)32-25(22)26(29)31/h3-12,23H,13H2,1-2H3/t23-/m1/s1 Cc1ccc(cc1)CN2[C@@H](c3c(=O)c4cc(c(cc4oc3C2=O)C)Cl)c5ccccc5F C01[X(C26H19Cl1F1N1O3)] 147 C01 522 Cc1ccc(cc1)CN1C(=O)c2c([C@H]1c1ccccc1F)c(=O)c1c(o2)cc(c(c1)Cl)C C[C]1[CH][CH][C]([CH][CH]1)CN1C(=O)C2=C([C@H]1[C]1[CH][CH][CH][CH][C]1F)C(=O)[C]1[C]([CH][C]([C]([CH]1)Cl)C)O2 C[C]1[CH][CH][C]([CH][CH]1)CN2[C@H]([C]3[CH][CH][CH][CH][C]3F)C4=C(O[C]5[CH][C](C)[C](Cl)[CH][C]5C4=O)C2=O InChIKey=BWVHKKWCLCMDBK-HSZRJFAPSA-N InChI=1S/C26H19ClFNO3/c1-14-7-9-16(10-8-14)13-29-23(17-5-3-4-6-20(17)28)22-24(30)18-12-19(27)15(2)11-21(18)32-25(22)26(29)31/h3-12,23H,13H2,1-2H3/t23-/m1/s1 InChI=1/C26H19ClFNO3/c1-14-7-9-16(10-8-14)13-29-23(17-5-3-4-6-20(17)28)22-24(30)18-12-19(27)15(2)11-21(18)32-25(22)26(29)31/h3-12,23H,13H2,1-2H3/t23-/m1/s1 3223.6915105242 -1833.6348884 1-A 17097.8583 116 406 522 |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| -104.83420 -26.31719 -20.66303 -20.55670 -20.54498 -15.60506 -11.37003 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|1.476301|1.603054|1.592780|1.698830|1.848827|1.866798|1.729478|1.969073|3.132184|2.386117|0.062641|2.939167|3.281975|5.172438|4.409189|5.002758|7.481833|12.639576|7.605152|5.029219|7.000802|3.161031|2.608346|4.465241|36.858105| |1.461814|1.578400|1.599376|1.699178|1.792938|1.764649|1.654344|1.890271|3.002682|2.431990|0.065143|2.971731|3.678508|6.323866|4.767369|7.097127|10.912778|6.973623|4.765312|4.242887|5.793178|2.891275|2.359176|3.867351|6.191382|448.794386| |2.453090|2.985182|3.468766|4.461599|4.679500|3.663187|3.055786|5.992275|10.441420|12.530312|0.247979|7.511425|5.778433|10.092285|4.127130|3.343172|2.751548|2.611630|2.938315|3.717397|7.256782|5.513566|5.445823|7.381607|2.173984|18.370156|36.858105| |2.143054|2.558014|2.898543|3.625911|3.896611|3.171687|2.653762|5.194300|8.591787|7.486256|0.155163|5.995978|4.878144|8.258397|3.825336|3.156195|2.665468|2.567860|2.891413|3.571045|6.994646|5.026362|5.043834|7.190495|2.160917|17.889475|13.689646|36.858105| |1.932442|2.255962|2.562717|3.108207|3.197454|2.655100|2.293127|3.991276|5.975526|4.988372|0.116318|4.275340|3.848828|6.889842|3.165453|2.757658|2.374268|2.267603|2.478658|2.936584|5.540228|3.711724|3.708357|5.631660|1.949631|16.479727|7.880085|13.787766|36.858105| |1.935853|2.235695|2.583158|3.080645|3.014935|2.499185|2.213108|3.542803|5.108285|4.415393|0.110920|3.729785|3.509356|6.644554|2.861669|2.563864|2.203350|2.071191|2.219305|2.597888|4.793743|3.170105|3.143634|4.822527|1.794595|15.642809|6.817462|7.950759|13.722436|36.858105| |2.151846|2.499658|2.957736|3.539496|3.329034|2.713055|2.425432|3.758746|5.411486|4.994913|0.133185|4.010108|3.793477|7.478810|2.974607|2.656077|2.247318|2.090082|2.235580|2.646237|4.862911|3.272611|3.225012|4.866629|1.799097|15.939606|7.857933|6.885967|7.939383|13.791314|36.858105| |2.451019|2.927142|3.504746|4.363682|4.144743|3.273331|2.863819|4.725418|7.158197|7.542438|0.203976|5.341948|4.775776|9.335263|3.508210|3.009860|2.492392|2.321654|2.529289|3.089417|5.776100|4.084511|4.007586|5.789096|1.963768|17.216736|13.798831|8.049686|6.947752|8.014096|13.799460|36.858105| |2.749748|3.279135|4.019670|4.841363|4.300839|3.430101|3.100988|4.421143|6.503190|6.762011|0.226138|4.939030|4.566842|9.237091|3.369608|2.935089|2.431286|2.250433|2.430083|2.945321|5.445971|3.795316|3.709313|5.428107|1.910433|16.959218|8.143105|5.310125|4.677157|5.319754|8.196597|14.309160|97.533100| |17.541697|8.840771|5.895995|4.301447|3.954789|4.588140|6.684093|3.020819|3.629954|2.501442|0.076899|2.232606|1.999054|3.457494|1.829902|1.652946|1.531043|1.536384|1.674370|1.841402|3.577029|2.222086|2.476492|4.375122|1.402654|11.013793|2.233452|1.990321|1.807330|1.800221|1.971232|2.213259|5.463699|0.500000| |17.545481|8.839838|5.852391|4.282647|3.952423|4.604684|6.742219|3.020570|3.804263|2.705266|0.085551|2.451444|2.221990|3.858883|2.027177|1.833087|1.687406|1.680982|1.826112|2.019323|3.879605|2.408686|2.609434|4.511029|1.523475|12.108746|2.356956|2.057358|1.849734|1.848343|2.052942|2.344947|5.941868|0.302285|0.500000| |17.579917|8.835972|7.229695|4.736404|3.944297|4.167143|5.566016|3.013359|3.674118|2.643623|0.083677|2.322386|2.107311|3.723019|1.891829|1.717521|1.571375|1.551521|1.675739|1.860477|3.560597|2.237873|2.437360|4.168296|1.405771|11.358619|2.391748|2.086070|1.906043|1.938488|2.173475|2.447589|6.260038|0.301788|0.301779|0.500000| |6.972648|8.926507|17.704983|8.930250|5.638289|4.967328|5.663403|4.088597|4.736584|3.466881|0.113082|2.826209|2.494933|4.452519|2.150371|1.916990|1.716447|1.678458|1.827761|2.081534|4.024940|2.633807|2.922440|4.820378|1.495633|12.254904|3.204377|2.696752|2.446750|2.527208|2.927171|3.377166|8.901491|0.152630|0.150975|0.221486|0.500000| |4.088179|5.635393|8.929811|17.694729|8.921056|5.657715|4.972112|6.976527|7.210163|5.219427|0.167240|3.732832|3.096502|5.460168|2.557591|2.209212|1.939868|1.895497|2.101076|2.465362|4.889575|3.382123|3.924042|6.164041|1.659036|13.553467|5.022472|4.015030|3.505208|3.571397|4.221525|5.204908|12.966657|0.099754|0.099238|0.113000|0.216773|0.500000| |4.094465|5.623441|4.967223|5.665904|8.901920|17.704787|8.942515|7.012373|8.165253|4.446017|0.126303|3.918460|3.082131|4.892511|2.812823|2.351799|2.150245|2.237232|2.619757|3.023267|6.600650|4.375857|6.014754|11.691542|1.973406|14.520993|3.475323|3.109479|2.586181|2.384811|2.532262|3.020433|6.923988|0.108107|0.108613|0.095932|0.107751|0.124223|0.500000| |7.015588|8.897993|5.668296|4.971903|5.635883|8.961379|17.692804|4.096221|4.979085|3.209447|0.097533|2.904041|2.487206|4.128069|2.295271|2.007726|1.856847|1.901746|2.138902|2.385501|4.829950|3.029131|3.539928|6.449664|1.713474|12.954819|2.667463|2.364222|2.062094|1.984207|2.149031|2.497154|6.027311|0.189309|0.192385|0.140539|0.124261|0.107816|0.216623|0.500000| |3.025586|3.957641|4.243532|5.748144|8.871528|6.969782|4.680457|17.634819|12.690636|5.603147|0.139188|4.412630|3.300189|5.246879|2.902385|2.396033|2.156547|2.218794|2.599490|3.067871|6.778830|4.811022|7.504172|13.460697|1.938790|14.525323|4.762966|4.538263|3.614325|3.152591|3.218527|3.832399|7.998667|0.080077|0.078005|0.076894|0.098027|0.146550|0.204597|0.110849|0.500000| |3.022604|3.956627|4.745178|7.232622|8.879357|5.606012|4.192923|17.594653|12.558407|6.906199|0.173012|4.650257|3.522266|5.845073|2.925566|2.436866|2.142429|2.137138|2.442384|2.921472|6.120547|4.450069|5.867564|8.964018|1.852503|14.586392|6.745158|5.968392|4.673285|4.165849|4.399117|5.448166|10.878596|0.077939|0.076958|0.079782|0.113045|0.219940|0.141696|0.096510|0.302835|0.500000| |1.757806|1.941894|2.013872|2.184476|2.292918|2.189998|2.019427|2.443720|4.047695|3.558696|0.095105|4.637564|7.098870|13.182942|8.947416|17.763771|8.943211|5.605798|4.961370|5.677591|7.486182|4.025842|3.077921|4.751370|4.074804|54.149448|3.327811|3.101067|2.769064|2.640639|2.772027|3.106877|6.896474|0.045039|0.050087|0.047420|0.053225|0.061000|0.061299|0.053419|0.062860|0.065544|0.500000| |1.748940|1.950628|1.926942|2.100196|2.380075|2.429318|2.172990|2.602977|4.310168|3.132671|0.079585|4.051377|4.119590|5.938742|5.642686|4.960461|5.649748|8.910170|17.745478|8.978716|13.443931|4.962868|3.914027|6.826522|7.008942|31.414586|2.708619|2.698266|2.324303|2.072177|2.072568|2.329436|5.029588|0.046138|0.049854|0.045533|0.049153|0.056170|0.073693|0.059636|0.072270|0.065992|0.107716|0.500000| |1.457710|1.568532|1.550700|1.636757|1.767278|1.795492|1.684268|1.853659|2.916849|2.232022|0.059561|2.707182|3.036052|4.887272|3.955227|4.586909|6.664292|8.870788|5.914969|4.310906|6.153418|2.863588|2.397431|4.106754|17.571791|51.146553|2.030127|1.992426|1.807247|1.684825|1.704664|1.859290|4.123914|0.038449|0.042041|0.038608|0.040597|0.044287|0.052437|0.046590|0.050499|0.048451|0.107810|0.152444|0.500000| |1.474920|1.602800|1.582144|1.687767|1.853299|1.888842|1.744917|1.977698|3.127061|2.326689|0.060849|2.834104|3.041557|4.745724|3.964515|4.173629|5.549347|8.893041|7.353161|4.788800|7.082884|3.142090|2.647292|4.635110|17.603860|36.821770|2.107095|2.107565|1.895595|1.733473|1.730301|1.889828|4.125898|0.039134|0.042240|0.038822|0.041087|0.045543|0.056071|0.048313|0.054729|0.051370|0.095863|0.225125|0.300981|0.500000| |1.380843|1.496275|1.496575|1.598470|1.727639|1.728587|1.602474|1.849689|2.918890|2.232566|0.058397|2.708044|3.035486|4.883187|3.954980|4.586168|6.663711|8.870398|5.914604|4.310657|6.152768|2.864024|2.395821|4.097063|17.571558|51.148143|2.079779|2.094953|1.917911|1.767264|1.755594|1.891025|4.108137|0.036516|0.039395|0.036711|0.039243|0.043688|0.050483|0.043940|0.050639|0.048854|0.107785|0.152419|0.302861|0.300970|0.500000| |2.085897|2.489024|2.749953|3.410618|3.841551|3.216906|2.648898|5.320808|9.246703|6.961855|0.140581|6.209983|4.830096|7.656526|3.999316|3.229174|2.772217|2.739591|3.163765|3.924415|8.009850|5.759543|5.908776|8.433774|2.300511|18.286430|8.936730|17.718432|8.945340|5.654007|4.958828|5.698596|9.603779|0.054277|0.055858|0.055753|0.070114|0.100969|0.090405|0.066270|0.136768|0.159737|0.085553|0.083071|0.058208|0.062994|0.061812|0.500000| |1.771541|2.045921|2.286782|2.724720|2.834150|2.411300|2.094149|3.513746|5.173481|4.073791|0.096228|3.685957|3.371240|5.935626|2.908125|2.573772|2.264650|2.186911|2.381009|2.757896|5.190544|3.357974|3.372075|5.292358|1.904719|15.858215|5.624259|8.933137|17.729069|8.897180|5.646356|4.991633|8.326889|0.046475|0.047178|0.048437|0.060707|0.083731|0.066168|0.052916|0.092077|0.111797|0.071214|0.062666|0.048811|0.051701|0.052505|0.215917|0.500000| 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