Version2.1 2021-01-09T15:18:59Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 03-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1,RFO,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(=O)N(CCN1C(=O)c2cccc3c2c(ccc3Cl)C1=O)c4cccc5c4cccc5 C20161659 RHF 6-31G(d) (6D,7F) CC(=O)N(CCN1C(=O)c2cccc3c2c(ccc3Cl)C1=O)c4cccc5c4cccc5 C01[X(C26H19Cl1N2O3)] 147 C1 522 CC(=O)N(c1cccc2c1cccc2)CCN1C(=O)c2cccc3c2c(C1=O)ccc3Cl CC(=O)N(c1cccc2c1cccc2)CCN1C(=O)c2cccc3c2c(C1=O)ccc3Cl CC(=O)N(CCN1C(=O)c2cccc3c(Cl)ccc(C1=O)c23)c4cccc5ccccc45 InChIKey=WOVSFFBWBFRRJF-UHFFFAOYSA-N InChI=1S/C26H19ClN2O3/c1-16(30)28(23-11-4-7-17-6-2-3-8-18(17)23)14-15-29-25(31)20-10-5-9-19-22(27)13-12-21(24(19)20)26(29)32/h2-13H,14-15H2,1H3 InChI=1/C26H19ClN2O3/c1-16(30)28(23-11-4-7-17-6-2-3-8-18(17)23)14-15-29-25(31)20-10-5-9-19-22(27)13-12-21(24(19)20)26(29)32/h2-13H,14-15H2,1H3 CC(=O)N(CCN1C(=O)c2cccc3c2c(ccc3Cl)C1=O)c4cccc5c4cccc5 C01[X(C26H19Cl1N2O3)] 147 C01 522 CC(=O)N(c1cccc2c1cccc2)CCN1C(=O)c2cccc3c2c(C1=O)ccc3Cl CC(=O)N([C]1=[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)CCN1C(=O)[C]2[CH][CH][CH][C]3[C]2[C]([CH][CH][C]3Cl)C1=O CC(=O)N(CCN1C(=O)[C]2[CH][CH][CH][C]3[C](Cl)[CH][CH][C]([C]23)C1=O)C4=CC=C[C]5C=CC=C[C]45 InChIKey=WOVSFFBWBFRRJF-UHFFFAOYSA-N InChI=1S/C26H19ClN2O3/c1-16(30)28(23-11-4-7-17-6-2-3-8-18(17)23)14-15-29-25(31)20-10-5-9-19-22(27)13-12-21(24(19)20)26(29)32/h2-13H,14-15H2,1H3 InChI=1/C26H19ClN2O3/c1-16(30)28(23-11-4-7-17-6-2-3-8-18(17)23)14-15-29-25(31)20-10-5-9-19-22(27)13-12-21(24(19)20)26(29)32/h2-13H,14-15H2,1H3 3153.5009998697 -1788.7072094 1-A 18319.6634 115 407 522 |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| -104.84753 -20.55260 -20.55113 -20.51733 -15.62166 -15.58600 -11.37808 -11.37654 -11.34290 -11.33374 -11.28278 -11.27978 -11.27776 -11.27446 -11.26956 -11.26947 -11.26702 -11.26680 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|4.194538|4.150564|5.963844|6.964762|4.290764|3.877901|4.328426|2.625922|4.482954|2.264374|1.973341|1.764042|1.759989|1.962583|2.263625|2.607698|2.480941|2.101718|1.913943|13.146485|3.214160|6.767300|7.883560|13.473343|36.858105| |3.879455|3.728537|5.400661|6.133022|3.771503|3.651095|4.055589|2.496328|4.310759|2.153511|1.892734|1.693843|1.683074|1.863004|2.137803|2.433295|2.311043|1.976465|1.812567|12.533011|2.967474|6.122495|6.810950|7.937873|14.046585|36.858105| |4.290841|4.127919|5.867144|6.899436|4.075910|4.112128|4.365492|2.702767|4.761135|2.279294|2.007616|1.773960|1.739882|1.911154|2.213105|2.481463|2.300365|1.967987|1.829417|12.604825|3.060602|6.119417|7.795826|6.835350|7.900507|13.420161|36.858105| |5.578697|5.691205|7.594963|10.446123|5.481099|5.400312|5.246670|3.210358|5.760497|2.602655|2.273264|1.967528|1.904003|2.087775|2.464697|2.742941|2.464445|2.088585|1.960597|13.350752|3.485706|6.797971|13.318380|7.882228|6.786973|7.787805|13.499108|36.858105| |5.202807|5.372135|7.551868|8.867728|4.988912|5.323596|5.187728|3.323786|6.220570|2.657092|2.358757|2.020755|1.922760|2.074802|2.446240|2.640345|2.335131|2.005896|1.918289|13.123706|3.289146|6.086161|7.606379|5.103972|4.505702|5.098729|7.822039|13.398025|36.858105| |3.999884|3.936332|5.892431|6.054302|3.723614|4.090499|4.334906|2.861791|5.342886|2.367508|2.139898|1.862030|1.776359|1.900387|2.198867|2.349168|2.112971|1.844302|1.770169|12.276545|2.827433|5.210772|5.093989|3.939835|3.783287|4.521378|6.818558|7.876684|14.017546|36.858105| |3.433453|3.287939|4.964745|5.050898|3.175448|3.434876|3.794776|2.483380|4.514221|2.115460|1.913218|1.694933|1.640429|1.763827|2.013965|2.177889|2.006341|1.759348|1.671486|11.687172|2.584855|4.883717|4.496428|3.784665|3.945695|5.127644|7.881695|6.786854|7.907902|13.464932|36.858105| |3.520352|3.342908|4.961148|5.265953|3.275658|3.444444|3.807399|2.431547|4.326532|2.084793|1.865324|1.661822|1.626752|1.768630|2.020138|2.227770|2.079648|1.809332|1.695606|11.824938|2.667104|5.201897|5.090271|4.527981|5.132788|7.698241|13.413055|7.800994|6.844144|7.935776|14.032519|36.858105| |17.642576|9.037757|13.808378|7.757836|4.189198|3.377335|3.775830|2.612968|5.005009|2.198021|2.038392|1.782638|1.682506|1.768004|2.016887|2.101560|1.892603|1.681950|1.638036|11.506347|2.455330|4.422800|4.882681|4.177021|3.417473|3.199479|3.485047|4.289549|4.224682|3.447708|2.984437|2.998352|0.500000| |17.576018|8.851759|11.127553|9.228035|4.601143|3.602511|3.953116|2.611516|4.810989|2.201910|1.995824|1.755728|1.687171|1.807079|2.072302|2.224789|2.028783|1.778095|1.699006|11.851587|2.651203|4.960069|6.758145|6.182690|4.806497|4.242015|4.402118|5.361881|4.576646|3.630063|3.282145|3.516330|0.299734|0.500000| |17.600306|8.791008|10.885131|9.404863|4.557113|3.857947|4.088944|2.739943|5.200926|2.265439|2.066583|1.798138|1.706549|1.813220|2.089768|2.214911|1.991840|1.747918|1.685441|11.746472|2.651803|4.869297|6.793978|5.166832|4.246394|4.189256|4.951549|6.589191|6.503839|4.932761|4.117271|4.127400|0.299361|0.302654|0.500000| |4.394495|6.203273|10.037917|12.386897|17.569219|8.886639|9.656145|5.170367|8.317640|4.009309|3.234443|2.712018|2.652539|3.040490|3.841121|4.508911|3.778622|3.011204|2.790796|17.961627|6.422762|12.121801|6.984399|6.566288|4.588961|3.821591|3.880575|4.862306|4.178902|3.259342|2.906591|3.090305|0.103776|0.120100|0.110164|0.500000| |4.807722|7.768007|15.193218|12.611840|17.699983|8.882719|9.544721|6.179426|11.381568|4.404456|3.684091|2.956729|2.751859|3.015480|3.801839|4.010773|3.249799|2.715778|2.647962|17.302674|5.214586|8.505071|5.683978|4.711839|3.527321|3.151255|3.391604|4.393788|4.257723|3.305007|2.807757|2.835158|0.118498|0.119688|0.118532|0.301245|0.500000| |3.943618|5.241566|8.725443|9.412929|8.845794|17.702518|12.550058|7.596211|14.632250|4.805000|3.921017|3.067455|2.829967|3.112099|4.018215|4.248143|3.353548|2.770181|2.702841|17.510135|5.817615|9.217877|5.534334|4.221954|3.447315|3.373027|3.956086|5.275627|5.894798|4.537753|3.611011|3.450788|0.095975|0.097194|0.110959|0.174178|0.214566|0.500000| |3.726685|4.691869|7.313732|9.393206|8.796310|17.690226|12.553231|5.851256|9.302665|4.260970|3.366008|2.777957|2.702925|3.113085|4.021253|4.792741|3.905249|3.060900|2.833056|18.080560|7.523261|14.286716|6.811465|5.445172|4.452155|4.285271|4.878160|6.278443|5.804781|4.492572|3.882967|3.999292|0.087993|0.097903|0.104841|0.211645|0.173768|0.301110|0.500000| |2.198568|2.635456|5.070206|3.802797|3.382962|3.818439|6.459895|7.220270|13.696512|9.042900|17.756877|8.803455|5.640458|4.914737|5.636487|4.186675|3.307588|3.134619|3.596440|23.885476|3.945473|5.640973|2.416201|2.190557|1.935521|1.866920|2.001967|2.288033|2.419018|2.196585|1.939000|1.869004|0.059010|0.056566|0.059413|0.086942|0.104163|0.111770|0.090663|0.500000| |1.733810|2.003452|3.790725|2.872818|2.471510|2.699992|4.466754|4.131994|6.995847|5.655488|8.852803|17.735364|9.012770|5.616744|4.934605|3.612446|3.131068|3.277674|4.121228|30.187548|3.098424|4.620873|1.900295|1.784684|1.619893|1.562484|1.638293|1.809365|1.870391|1.738630|1.584743|1.546332|0.046815|0.045630|0.046879|0.066702|0.073474|0.075743|0.067998|0.212894|0.500000| |1.601820|1.833329|3.395783|2.678414|2.309494|2.517643|4.234951|3.565129|5.602072|4.938321|5.637653|9.023935|17.769570|8.830544|5.602694|4.140662|3.908950|4.634518|6.905890|56.854389|3.226116|4.883048|1.818733|1.752974|1.614459|1.547607|1.591196|1.723373|1.736778|1.618697|1.507349|1.496837|0.042815|0.042934|0.043279|0.064688|0.066506|0.067840|0.065499|0.124091|0.217556|0.500000| |2.081880|2.402524|4.151048|3.845790|3.431490|3.818849|6.456950|3.943088|5.639370|4.185512|3.305755|3.135538|3.592044|4.902548|5.640338|9.035862|17.759092|8.833161|5.659774|31.691350|7.203958|13.654995|2.804089|2.884198|2.702456|2.497774|2.438518|2.569358|2.381763|2.154851|2.075493|2.187224|0.052956|0.057880|0.056269|0.107328|0.087689|0.090136|0.110896|0.079535|0.074159|0.089192|0.500000| |1.674287|1.894181|3.353190|2.891664|2.490611|2.700870|4.467115|3.098777|4.622133|3.613906|3.130849|3.280324|4.121260|5.598850|4.938534|5.650705|8.837844|17.760082|9.019846|54.841948|4.128640|6.988646|2.074933|2.109157|2.001533|1.884791|1.856290|1.941248|1.853342|1.718052|1.658083|1.715182|0.043584|0.046319|0.045276|0.074786|0.066885|0.067779|0.075513|0.074166|0.078694|0.110057|0.213075|0.500000| |5.110316|5.722227|8.138308|9.923465|6.188444|4.644218|5.160018|3.093491|5.252871|2.621845|2.257619|1.991654|1.975925|2.212383|2.595431|2.991098|2.773658|2.321939|2.126932|14.399306|3.765504|7.775660|9.043677|17.719077|8.830261|5.659392|4.932604|5.616700|4.135543|3.286968|3.130438|3.606403|0.114049|0.166293|0.127073|0.206687|0.137992|0.109176|0.135435|0.061450|0.050449|0.049866|0.082586|0.060474|0.500000| |3.591394|3.545197|5.291562|5.676823|3.690560|3.334207|3.897246|2.395381|4.058349|2.113174|1.851612|1.675978|1.687059|1.883679|2.143660|2.474216|2.407615|2.058209|1.861606|12.892375|2.970215|6.271531|5.640919|8.841117|17.725250|9.001498|5.616377|4.908024|3.592525|3.129687|3.291199|4.152152|0.084226|0.115536|0.098686|0.112937|0.086870|0.082359|0.104032|0.050163|0.042837|0.043272|0.073630|0.055078|0.214197|0.500000| |3.245846|3.090733|4.618907|4.889156|3.125964|3.080467|3.551691|2.223619|3.833122|1.956615|1.735254|1.570953|1.569524|1.731964|1.959690|2.220350|2.145258|1.858309|1.701748|11.896701|2.638249|5.408969|4.919176|5.632120|9.001532|17.710346|8.837870|5.581166|4.151613|3.944177|4.713410|7.083723|0.076865|0.098196|0.096998|0.088536|0.074502|0.079997|0.099102|0.047443|0.040428|0.040376|0.064660|0.049731|0.124145|0.215984|0.500000| |5.627151|6.321393|9.025015|10.034669|5.655303|5.989136|5.670742|3.734737|7.286498|2.898268|2.584474|2.175948|2.038606|2.181336|2.594095|2.745977|2.379991|2.048983|1.984126|13.523879|3.421681|6.106923|6.971109|4.665558|3.917197|4.141765|5.594109|8.825742|17.755917|9.023733|5.630112|4.940016|0.129163|0.128806|0.189053|0.123560|0.138887|0.201829|0.164556|0.074811|0.055971|0.050816|0.066353|0.052128|0.110697|0.089380|0.095725|0.500000| |3.595769|3.568789|5.552415|5.270320|3.362713|3.735102|4.088458|2.793173|5.325420|2.326229|2.137865|1.860099|1.757836|1.857201|2.133768|2.235046|2.003288|1.769065|1.718090|11.994867|2.636667|4.745017|4.129440|3.286486|3.129306|3.602173|4.923770|5.612682|9.019999|17.717962|8.827395|5.657716|0.089399|0.089231|0.120832|0.081372|0.085682|0.119172|0.109753|0.061674|0.048600|0.044569|0.056096|0.045714|0.078878|0.074050|0.089887|0.217590|0.500000| |2.931084|2.801117|4.342385|4.193931|2.713885|2.943344|3.366551|2.245701|4.087772|1.947485|1.782396|1.594143|1.544150|1.648682|1.859588|1.991885|1.850699|1.643025|1.568074|11.075894|2.313289|4.329990|3.586360|3.131202|3.292806|4.152466|5.610807|4.907369|5.645441|8.821692|17.719254|9.005282|0.072750|0.078090|0.095756|0.069676|0.067997|0.086312|0.090878|0.050242|0.041658|0.039650|0.053010|0.043228|0.074082|0.079021|0.111788|0.124192|0.213641|0.500000| |3.029463|2.862687|4.337875|4.419078|2.828255|2.954146|3.382446|2.177627|3.843761|1.904859|1.714051|1.545353|1.523757|1.655781|1.868377|2.061893|1.957564|1.718255|1.604438|11.289664|2.421847|4.747006|4.145976|3.950014|4.719673|7.093055|8.844618|5.588101|4.936284|5.631411|9.000323|17.707881|0.073218|0.085719|0.096045|0.075787|0.068909|0.081310|0.094403|0.047482|0.040064|0.039206|0.057555|0.045667|0.089994|0.111790|0.215890|0.107291|0.124123|0.216319|0.500000| 1786.858053 -10506.090264 3984.679813 -207.656108 -4942.208506 3153.501227 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