Version2.0 2020-07-18T16:27:22Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 20-May-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc2c(c1)OCC(=O)N2Cc3ccc(o3)C(=O)N4CCN(CC4)c5cccc(c5)C(F)(F)F C35452595 RHF 6-31G(d) (6D,7F) Cc1ccc2c(c1)OCC(=O)N2Cc3ccc(o3)C(=O)N4CCN(CC4)c5cccc(c5)C(F)(F)F C01[X(C26H24F3N3O4)] 174 C1 588 Cc1ccc2c(c1)OCC(=O)N2Cc1ccc(o1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F Cc1ccc2c(c1)OCC(=O)N2Cc1ccc(o1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F Cc1ccc2N(Cc3oc(cc3)C(=O)N4CCN(CC4)c5cccc(c5)C(F)(F)F)C(=O)COc2c1 InChIKey=OZALNVBZJTZMJV-UHFFFAOYSA-N InChI=1S/C26H24F3N3O4/c1-17-5-7-21-23(13-17)35-16-24(33)32(21)15-20-6-8-22(36-20)25(34)31-11-9-30(10-12-31)19-4-2-3-18(14-19)26(27,28)29/h2-8,13-14H,9-12,15-16H2,1H3 InChI=1/C26H24F3N3O4/c1-17-5-7-21-23(13-17)35-16-24(33)32(21)15-20-6-8-22(36-20)25(34)31-11-9-30(10-12-31)19-4-2-3-18(14-19)26(27,28)29/h2-8,13-14H,9-12,15-16H2,1H3 Cc1ccc2c(c1)OCC(=O)N2Cc3ccc(o3)C(=O)N4CCN(CC4)c5cccc(c5)C(F)(F)F C01[X(C26H24F3N3O4)] 174 C01 588 Cc1ccc2c(c1)OCC(=O)N2Cc1ccc(o1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F C[C]1[CH][CH][C]2[C]([CH]1)OCC(=O)N2CC1=[CH][CH]=C(O1)C(=O)N1CC[N@](CC1)[C]1[CH][CH][CH][C]([CH]1)C(F)(F)F C[C]1[CH][CH][C]2[C]([CH]1)OCC(=O)N2Cc3oc(cc3)C(=O)N4CCN(CC4)[C]5[CH][CH][CH][C]([CH]5)C(F)(F)F InChIKey=OZALNVBZJTZMJV-UHFFFAOYSA-N InChI=1S/C26H24F3N3O4/c1-17-5-7-21-23(13-17)35-16-24(33)32(21)15-20-6-8-22(36-20)25(34)31-11-9-30(10-12-31)19-4-2-3-18(14-19)26(27,28)29/h2-8,13-14H,9-12,15-16H2,1H3 InChI=1/C26H24F3N3O4/c1-17-5-7-21-23(13-17)35-16-24(33)32(21)15-20-6-8-22(36-20)25(34)31-11-9-30(10-12-31)19-4-2-3-18(14-19)26(27,28)29/h2-8,13-14H,9-12,15-16H2,1H3 3752.9488706596 -1759.6816029 1-A 26920.1551 130 458 588 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.33373 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2206.04 2211.07 2219.52 2235.13 2253.11 2256.10 2267.91 2298.31 2312.39 2324.27 2342.28 2347.09 2349.69 2354.07 2367.46 2367.70 2374.82 2388.39 2401.21 2440.51 2486.79 2570.47 2576.25 2607.87 2623.84 2632.19 2723.84 2823.46 4519.02 4537.47 4612.06 4620.38 4643.25 4655.85 4688.20 4704.35 4705.87 4725.44 4737.29 4781.77 4823.46 4836.31 4847.87 4849.66 4861.12 4883.57 4897.69 4900.45 4908.53 4908.81 4945.01 4996.62 0.507161 0.536112 0.537057 0.439055 -1759.174442 -1759.145490 -1759.144546 -1759.242548 3.287003D-04 MUNgauss RevisionA2.0 retrievium 18-Jul-2020 DUDE Cc1ccc2c(c1)OCC(=O)N2Cc3ccc(o3)C(=O)N4CCN(CC4)c5cccc(c5)C(F)(F)F C35452595 RHF 6-31G(d) (6D,10F) C1 499.171891 |X|Y|Z| 63.378532 34.789601 147.285243 68.735900 29 6 7 8 24 3 2 |36.858105| |12.611989|36.858105| |7.534054|13.764792|36.858105| |4.999118|7.878447|13.713283|36.858105| |4.411612|6.784831|7.923995|13.783013|36.858105| |5.030118|7.919495|6.938612|7.993944|13.676153|36.858105| 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|2.001088|2.314135|2.518649|2.931965|3.108978|2.754124|2.406775|4.836344|3.233075|3.680165|6.949712|4.821805|3.611651|4.500839|4.089939|5.110517|7.706941|11.562048|14.038092|15.053995|53.358707| |1.816827|2.051670|2.191034|2.463497|2.582827|2.368089|2.125964|4.193743|2.745258|2.968751|5.546606|3.861569|2.838808|3.361221|3.167604|3.851233|5.019016|7.753842|7.894808|12.508965|17.811561|36.858105| |1.605481|1.795791|1.905412|2.129988|2.240467|2.071547|1.865576|3.720297|2.422068|2.628093|5.046935|3.382749|2.530650|2.922164|2.788529|3.312866|4.071707|6.440734|5.650470|9.416439|10.568205|12.510608|36.858105| |1.595114|1.794334|1.886748|2.123996|2.287876|2.132437|1.895083|3.917300|2.603524|2.836110|5.636128|3.529623|2.620542|2.932878|2.711693|3.088362|3.804834|6.446193|4.783589|7.434673|9.126558|7.837928|13.108814|53.358707| |1.713496|1.959665|2.081473|2.399837|2.626636|2.398414|2.083385|4.420758|3.004823|3.433282|7.127309|4.213639|3.189621|3.598563|3.223624|3.631225|4.645197|8.178168|5.515242|7.863535|10.590451|6.702457|7.902123|17.768485|36.858105| |1.978292|2.307608|2.473421|2.914146|3.235617|2.896851|2.466596|5.283246|3.696487|4.321549|8.790503|5.275793|3.894402|4.549796|3.868415|4.396040|6.261318|11.604417|7.554968|9.430169|17.777231|7.881848|6.645620|10.558145|12.495767|36.858105| |1.434998|1.596582|1.666327|1.854220|1.990254|1.877231|1.684935|3.471231|2.270793|2.443405|4.861691|3.044927|2.268997|2.476746|2.321328|2.584713|3.034024|5.202156|3.595401|5.849527|6.126153|5.100515|7.784437|18.334391|7.852919|5.096121|36.858105| |1.324906|1.460636|1.528970|1.686750|1.782187|1.678459|1.524442|3.069826|1.967762|2.114255|4.141580|2.691977|2.030456|2.227880|2.142600|2.402125|2.732051|4.572227|3.223846|5.493573|5.149564|4.349576|6.616000|10.509589|5.464110|3.958594|13.733186|36.858105| |1.216768|1.331605|1.385274|1.515975|1.600314|1.520654|1.390238|2.793152|1.772204|1.885744|3.682470|2.401267|1.806955|1.946954|1.878269|2.065066|2.296730|3.902960|2.616739|4.494798|4.051449|3.314761|4.477650|6.951027|4.089538|3.141868|7.893422|13.700372|36.858105| |1.196174|1.308211|1.350580|1.475490|1.571668|1.507505|1.376351|2.800520|1.780980|1.878532|3.690639|2.362142|1.761143|1.862167|1.774813|1.915125|2.129847|3.706522|2.372894|4.011792|3.691395|2.944665|3.754743|6.151236|3.803359|2.961624|6.798501|7.918458|13.835759|36.858105| |1.275619|1.403603|1.442862|1.584254|1.709666|1.647377|1.491589|3.097104|1.997849|2.099885|4.177554|2.591530|1.911210|2.001400|1.873227|2.004683|2.265246|4.021934|2.511527|4.146114|4.009895|3.151481|3.941963|7.037201|4.404768|3.363319|7.900020|6.905518|7.995177|13.693812|36.858105| |1.400710|1.555660|1.605495|1.779738|1.934242|1.851596|1.659518|3.484335|2.288874|2.426181|4.877452|2.963379|2.177294|2.305068|2.130182|2.302775|2.672158|4.754269|3.024280|4.878293|5.048969|3.988602|5.158029|10.745735|6.252347|4.414365|13.629843|7.967080|6.903580|7.914741|13.829957|36.858105| |1.232949|1.351598|1.376892|1.503597|1.632404|1.592543|1.445594|3.027953|1.943823|2.013818|4.001707|2.464688|1.799828|1.844869|1.716479|1.802345|2.016189|3.648411|2.179686|3.591901|3.424587|2.627461|3.087353|5.276714|3.553669|2.889498|5.023303|4.469839|5.076018|7.648877|12.671308|7.612234|36.858105| |1.154276|1.254685|1.272915|1.376895|1.484209|1.457093|1.336663|2.759218|1.748147|1.789070|3.495442|2.210768|1.608658|1.648409|1.546571|1.624223|1.799182|3.234242|1.947595|3.257348|3.020759|2.352653|2.729867|4.432460|2.934013|2.473536|4.087868|3.880123|4.582449|6.720023|8.133997|5.459807|14.376839|97.533100| |1.194808|1.309886|1.337260|1.462716|1.586781|1.543079|1.399116|2.933241|1.871467|1.958685|3.917057|2.406872|1.775672|1.805636|1.685156|1.752293|1.936670|3.519915|2.054112|3.385986|3.162500|2.366351|2.744105|4.595060|3.265175|2.671393|4.210452|3.891918|4.449295|6.300428|8.134914|5.728911|14.365820|20.173873|97.533100| |1.304426|1.434743|1.451335|1.586312|1.742493|1.716325|1.550406|3.308338|2.146449|2.193228|4.376590|2.636422|1.894761|1.918352|1.759278|1.830919|2.066222|3.807582|2.217686|3.607208|3.525087|2.671579|3.032108|5.247134|3.630001|3.043799|4.625765|3.862437|4.028699|5.269749|8.098406|6.995186|14.401733|20.105155|20.130558|97.533100| |17.547385|8.840831|5.873796|4.289473|3.955327|4.608013|6.730611|6.655948|3.103382|2.793385|4.227755|4.177818|2.634743|2.486561|2.314965|2.153640|2.203672|4.273083|2.040820|3.433128|2.709847|1.829243|1.610269|2.172476|1.698000|1.960771|1.435621|1.324325|1.216450|1.196705|1.277218|1.402781|1.235311|2.610825|2.680144|2.947134|0.500000| |17.546346|8.842909|5.871954|4.288388|3.958855|4.607344|6.717602|6.664263|3.006405|2.761300|4.187483|4.190481|2.677701|2.441248|2.275676|2.063466|2.079239|4.073347|1.892656|3.171584|2.503391|1.676310|1.499032|2.041691|1.611695|1.838802|1.360564|1.258155|1.162212|1.147654|1.224070|1.336645|1.190410|2.511454|2.605917|2.836195|0.302220|0.500000| |17.582993|8.844514|7.230195|4.736727|3.950004|4.179095|5.574365|5.882662|2.802354|2.670495|4.077455|4.165113|2.739239|2.597956|2.484544|2.267059|2.248887|4.318050|2.039582|3.460766|2.644433|1.768792|1.564768|2.098264|1.650866|1.896722|1.388622|1.290734|1.185568|1.160282|1.230068|1.347544|1.184464|2.499364|2.585782|2.802539|0.301833|0.301762|0.500000| |6.961603|8.925863|17.718081|8.958844|5.656462|4.986215|5.667361|6.541819|3.229877|3.313746|4.973686|5.651479|3.833404|3.690665|3.567504|3.102807|2.989545|5.815584|2.573605|4.318999|3.223199|2.082620|1.818460|2.424381|1.947763|2.285661|1.580467|1.464266|1.329379|1.290280|1.367977|1.514480|1.302001|2.719314|2.848452|3.067127|0.151724|0.151534|0.221151|0.500000| |4.090483|5.637945|8.946215|17.764942|8.919217|5.663336|4.968754|7.523940|4.024478|4.722807|6.943314|9.529217|7.126998|6.894893|6.220003|4.705190|4.454160|9.389819|3.451331|5.526506|4.184752|2.547843|2.204429|2.961867|2.474643|2.998655|1.894139|1.734102|1.552313|1.499584|1.600021|1.798446|1.506784|3.099002|3.306963|3.547222|0.099611|0.099474|0.113146|0.217805|0.500000| |6.957797|8.837992|5.655921|4.965455|5.652933|9.039948|17.718470|13.219304|4.988098|4.004445|5.724681|5.741738|3.279615|2.872955|2.516244|2.287203|2.413195|4.948568|2.202277|3.575441|3.007111|1.986306|1.758793|2.443728|1.952724|2.278628|1.610631|1.458274|1.338278|1.332400|1.446151|1.599860|1.412514|2.952822|3.072722|3.423372|0.189555|0.188960|0.139743|0.123910|0.107804|0.500000| |2.785969|3.418449|3.250606|3.744629|5.123479|5.932704|4.400127|16.858209|17.684643|9.006731|13.407643|7.930843|4.243022|3.535273|2.833533|2.616456|2.977517|6.600067|2.744829|4.191555|4.049561|2.581726|2.335040|3.486355|2.941896|3.482522|2.274188|1.961411|1.783438|1.815785|2.057268|2.342736|2.034113|4.105105|4.419999|5.125527|0.076114|0.074781|0.068707|0.076526|0.092200|0.119152|0.500000| |3.168302|4.009284|3.845416|4.484730|6.221535|7.120338|5.162186|16.492218|17.516743|8.950985|11.801171|8.873245|4.496111|4.014880|3.177568|2.999634|3.523749|7.902227|3.276590|4.937337|4.858068|3.049406|2.621230|3.802151|3.171466|4.025617|2.395734|2.061644|1.840733|1.840971|2.068853|2.396061|1.995358|4.049152|4.260964|4.968407|0.088246|0.081491|0.077891|0.088943|0.108144|0.133380|0.299991|0.500000| |2.988733|3.838782|4.715238|6.880859|7.165870|4.872495|3.895441|7.509419|4.278192|5.887536|9.233444|12.485838|17.615701|8.997496|6.854712|4.635800|4.442376|10.257315|3.341349|5.173444|4.168203|2.487622|2.241087|3.124186|2.722034|3.210230|2.021695|1.837337|1.652544|1.610905|1.731686|1.944275|1.640284|3.327222|3.659795|3.864059|0.074574|0.078139|0.080290|0.116267|0.223364|0.090478|0.102125|0.105901|0.500000| |2.524530|3.146811|3.570895|4.786739|5.726320|4.353268|3.383428|7.545731|4.822661|7.719508|14.535298|12.680589|17.642766|9.005233|6.004572|4.558435|4.806937|12.083925|3.659807|5.435244|4.772893|2.774564|2.543310|3.674665|3.359406|3.964709|2.364553|2.105046|1.881471|1.847073|2.016436|2.294274|1.907643|3.802466|4.276698|4.523868|0.065094|0.066620|0.066807|0.088127|0.141441|0.081950|0.119399|0.116838|0.302320|0.500000| |2.457619|2.928552|3.642650|4.606773|4.096860|3.152791|2.788150|4.957378|2.902198|3.602875|6.180405|6.151135|6.332014|8.810704|17.792336|8.460577|5.845713|10.468784|4.066891|6.646622|4.537895|2.701435|2.429382|3.223579|2.759360|3.189189|2.073203|1.938182|1.723287|1.634414|1.713516|1.920210|1.583341|3.230381|3.521156|3.639693|0.062915|0.063104|0.069258|0.100604|0.169142|0.067087|0.071635|0.078319|0.189963|0.148278|0.500000| |2.089693|2.403356|2.834962|3.336404|3.108283|2.566472|2.318633|4.176342|2.534179|2.996287|5.325534|4.601620|4.031723|5.846815|8.439473|17.825539|8.865502|10.470599|6.607294|12.313021|6.171141|3.649848|3.201876|3.953123|3.292144|3.798254|2.469992|2.350427|2.028126|1.861276|1.919543|2.180670|1.718895|3.512234|3.761618|3.889756|0.055592|0.053161|0.058880|0.078805|0.110022|0.057376|0.063528|0.072084|0.105212|0.102004|0.192627|0.500000| |1.856502|2.091053|2.196481|2.444622|2.597140|2.434247|2.191917|4.364327|2.878703|3.010635|5.565721|3.835393|2.727868|3.124765|2.882499|3.361950|4.296205|7.102479|5.984155|9.453004|12.540586|17.551915|8.903762|9.667159|5.917240|7.150823|4.842757|4.010881|3.153402|2.885135|3.156401|4.010023|2.678068|5.431060|5.340840|6.263178|0.052419|0.047561|0.049819|0.057553|0.068876|0.057395|0.075587|0.090921|0.066448|0.073900|0.069023|0.087585|0.500000| |1.801690|2.015557|2.166010|2.405297|2.461016|2.251538|2.054302|3.920094|2.505649|2.690985|4.920815|3.596087|2.663120|3.187860|3.110972|3.873575|4.830549|7.126720|7.704975|14.886876|12.500852|17.698380|8.854312|7.698616|4.991756|5.702603|4.172309|3.825320|3.005128|2.645783|2.754705|3.337781|2.328125|4.778220|4.764248|5.274442|0.050479|0.045977|0.049167|0.057939|0.069665|0.053231|0.064993|0.076978|0.065960|0.071265|0.074406|0.105827|0.300467|0.500000| |1.514381|1.674417|1.760913|1.938613|2.028397|1.902462|1.735731|3.422267|2.200181|2.334759|4.428056|3.009440|2.227582|2.525462|2.429900|2.838426|3.366254|5.405739|4.453031|7.824671|7.670854|8.902276|17.585179|12.499595|5.703214|4.970563|7.267645|6.860353|4.728765|3.885201|3.961770|4.975407|3.088264|6.310563|6.063337|6.744389|0.042433|0.039361|0.041049|0.046892|0.055360|0.045829|0.059320|0.066263|0.055534|0.061983|0.059804|0.077356|0.216925|0.212148|0.500000| |1.557113|1.738816|1.863230|2.087151|2.167306|1.980985|1.788699|3.522696|2.265650|2.498072|4.799261|3.278242|2.515504|2.952754|2.897895|3.522578|4.212435|6.398071|5.832871|10.285720|9.458596|8.902188|17.450020|12.209701|6.991289|5.783469|6.664779|6.545424|4.463370|3.615920|3.640777|4.519592|2.867156|5.728258|5.893911|6.207039|0.043117|0.040436|0.042432|0.049783|0.060805|0.046635|0.060463|0.067064|0.062372|0.070389|0.070361|0.096916|0.174467|0.216844|0.300534|0.500000| |1.679751|1.920709|2.018007|2.322136|2.585461|2.394353|2.067608|4.511858|3.102207|3.528495|7.595672|4.190990|3.132981|3.370589|2.968789|3.200435|3.950902|7.364533|4.344161|6.362377|7.691222|5.006167|5.699196|12.427407|17.616762|8.928906|7.345597|5.022816|4.019561|3.973893|4.887283|7.088991|4.053684|7.245626|8.452189|9.592690|0.046191|0.044219|0.044689|0.052133|0.065750|0.054228|0.086709|0.089445|0.074323|0.094054|0.071737|0.080316|0.132648|0.109646|0.127651|0.142405|0.500000| |1.658339|1.892479|2.033313|2.351396|2.531570|2.277617|1.987633|4.138548|2.754294|3.211931|6.641021|4.070713|3.209533|3.704545|3.423287|3.923041|4.878840|8.206461|5.635858|8.214107|9.410708|5.800204|7.020137|12.279040|17.430831|8.858586|6.777113|5.412412|4.083397|3.684910|4.049313|5.300147|3.274018|6.147041|7.006692|7.278861|0.045339|0.043400|0.044702|0.053311|0.068477|0.051491|0.074439|0.079187|0.076802|0.094751|0.081520|0.099962|0.134668|0.129685|0.143000|0.205704|0.301754|0.500000| |2.091457|2.481704|2.693787|3.270681|3.706024|3.214525|2.666353|5.850588|4.164862|5.292120|11.339324|6.416824|4.885760|5.759180|4.570253|4.963069|7.223404|15.660988|7.084550|8.750778|12.323145|5.676142|4.966774|7.671719|8.896189|17.746746|4.193782|3.403167|2.803145|2.680057|3.023030|3.806652|2.673413|5.156144|5.709029|6.355032|0.056905|0.054081|0.055571|0.068480|0.094277|0.067533|0.107347|0.121704|0.106979|0.141348|0.102118|0.113429|0.144915|0.127175|0.109143|0.129551|0.214586|0.216535|0.500000| |2.037142|2.375038|2.493076|2.900585|3.289940|3.042699|2.585628|5.683742|4.088901|4.514332|9.009876|5.264429|3.655744|4.043301|3.398852|3.720462|5.028413|9.813502|5.836968|7.879654|12.516668|7.115508|5.829531|9.508937|8.894014|17.558571|4.812871|3.679454|2.991634|2.892219|3.360784|4.429550|2.953566|5.715951|6.032906|7.225983|0.056642|0.052592|0.053706|0.063345|0.080709|0.067053|0.108090|0.128918|0.084303|0.102440|0.079491|0.090382|0.214772|0.145043|0.130811|0.133646|0.217813|0.174025|0.303394|0.500000| |1.329806|1.463863|1.542621|1.700204|1.776405|1.660906|1.514726|3.003249|1.911009|2.063175|3.997973|2.668021|2.029668|2.264748|2.214608|2.531760|2.858717|4.650094|3.450772|6.065306|5.372069|4.654300|7.372391|9.525372|5.115865|3.886725|8.898630|17.753647|8.952522|5.658197|4.972005|5.648694|3.571070|7.201549|7.222884|7.163063|0.036895|0.034963|0.036166|0.041275|0.048908|0.040083|0.052340|0.055726|0.051218|0.057920|0.055613|0.069909|0.114074|0.117813|0.216997|0.229222|0.123621|0.147767|0.092926|0.098091|0.500000| 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