Version2.0 2020-02-03T10:43:30Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 05-Jan-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(=O)N5CCN(c4cc(c3ccc(Sc2ccc1OCCOc1c2)c(C(F)(F)F)c3)ccn4)CC5 304786 CHEMBL182384 RHF 6-31G(d) (6D,7F) CC(=O)N5CCN(c4cc(c3ccc(Sc2ccc1OCCOc1c2)c(C(F)(F)F)c3)ccn4)CC5 C01[X(C26H24F3N3O3S1)] 174 C1 592 CC(=O)N1CCN(CC1)c1nccc(c1)c1ccc(c(c1)C(F)(F)F)Sc1ccc2c(c1)OCCO2 CC(=O)N1CCN(CC1)c1nccc(c1)c1ccc(c(c1)C(F)(F)F)Sc1ccc2c(c1)OCCO2 CC(=O)N1CCN(CC1)c2cc(ccn2)c3ccc(Sc4ccc5OCCOc5c4)c(c3)C(F)(F)F InChIKey=BVXBVMYTIQBMPV-UHFFFAOYSA-N InChI=1S/C26H24F3N3O3S/c1-17(33)31-8-10-32(11-9-31)25-15-19(6-7-30-25)18-2-5-24(21(14-18)26(27,28)29)36-20-3-4-22-23(16-20)35-13-12-34-22/h2-7,14-16H,8-13H2,1H3 InChI=1/C26H24F3N3O3S/c1-17(33)31-8-10-32(11-9-31)25-15-19(6-7-30-25)18-2-5-24(21(14-18)26(27,28)29)36-20-3-4-22-23(16-20)35-13-12-34-22/h2-7,14-16H,8-13H2,1H3 CC(=O)N5CCN(c4cc(c3ccc(Sc2ccc1OCCOc1c2)c(C(F)(F)F)c3)ccn4)CC5 C01[X(C26H24F3N3O3S1)] 174 C01 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|1.501110|1.438531|2.346710|2.079664|1.443618|1.485269|2.270790|1.704289|1.913757|1.903391|2.136517|2.327030|2.592892|2.624437|20.378675|3.882512|4.042315|5.305297|8.182969|24.065609|36.858105| |1.628601|1.555943|2.520073|2.262182|1.559446|1.617032|2.494858|1.878030|2.125048|2.107240|2.370999|2.545488|2.803175|2.862371|21.390714|4.040250|3.884867|4.679301|7.062500|14.180416|12.587294|36.858105| |1.601132|1.550101|2.514700|2.276610|1.586293|1.668954|2.592917|1.990031|2.288442|2.320315|2.685019|2.874434|3.260163|3.464496|26.495256|5.250265|4.615541|5.220721|7.949491|12.086765|7.978221|13.552549|73.516695| |1.581212|1.546739|2.514045|2.287449|1.610290|1.698169|2.653808|2.055316|2.397950|2.459865|2.926304|3.252592|3.886404|4.126796|33.455571|7.936260|6.875210|7.937178|13.683564|14.143610|7.062689|8.182458|24.961325|36.858105| |1.568365|1.554607|2.532843|2.320895|1.654174|1.770483|2.783538|2.204750|2.619197|2.773953|3.445139|3.836146|4.874475|5.647063|49.045785|13.723343|7.933482|6.878377|7.931393|9.285167|4.682616|5.307188|14.381678|13.793739|36.858105| |1.664863|1.721104|2.822440|2.651090|1.971438|2.236537|3.582389|3.122601|3.943896|5.034677|7.865868|6.876963|7.964621|13.642349|48.316110|4.900113|3.784619|3.109905|3.029324|4.480032|2.362274|2.624527|5.606694|3.522814|4.600179|36.858105| |1.514242|1.555936|2.570824|2.361983|1.750296|1.970560|3.071048|2.621026|3.129761|3.822717|5.033423|4.449843|5.015677|7.492962|42.775239|4.353821|3.362306|2.821403|2.801848|4.195000|2.264821|2.512869|5.420517|3.305311|4.284070|12.598977|36.858105| |1.518570|1.568592|2.601085|2.381213|1.773448|2.020858|3.116139|2.686948|3.132623|3.870115|4.715420|3.892835|4.022728|5.218807|30.206696|3.373666|2.741200|2.382921|2.395545|3.688040|2.022152|2.252079|4.732894|2.786069|3.410370|8.116484|14.376115|97.533100| |1.494427|1.516265|2.497865|2.282853|1.667278|1.853712|2.880689|2.399713|2.833051|3.288714|4.162080|3.860936|4.426615|6.305228|42.196050|4.774296|3.549001|3.030848|3.114077|4.622303|2.541332|2.874136|6.437100|3.849282|5.126692|8.092105|14.393240|20.196065|97.533100| |1.386120|1.426550|2.375176|2.149861|1.603314|1.787842|2.743151|2.314661|2.701824|3.249503|4.116782|3.838786|4.437441|6.373668|44.035642|4.129555|3.286798|2.719945|2.633422|3.959016|2.120952|2.288534|4.869166|3.012267|3.845109|8.089400|14.417937|20.196511|20.089624|97.533100| |1.823327|1.910816|3.122056|2.993340|2.250900|2.628743|4.299459|3.948783|5.227485|7.621117|13.718334|7.992990|6.929045|7.903955|33.159060|3.810932|3.149063|2.700430|2.657977|4.049759|2.153305|2.405562|4.969667|3.025813|3.692386|13.733955|7.655918|16.156223|12.680972|12.521616|36.858105| |2.087985|2.302480|3.800478|3.736282|3.005192|3.853965|6.285690|6.975865|7.993345|13.625201|7.578740|5.196376|3.941415|3.693726|19.592009|2.455395|2.218018|2.002815|1.969058|3.150060|1.688659|1.852306|3.609157|2.132253|2.392618|4.327818|3.557679|8.564852|6.777187|7.011659|6.234885|36.858105| |2.237641|2.534265|4.223106|4.162299|3.486536|4.765450|7.328478|8.380100|7.082905|8.030283|5.077838|3.972908|3.144503|2.937299|16.405596|2.111748|1.942323|1.786552|1.765955|2.871071|1.549032|1.692643|3.242974|1.892699|2.076888|3.313543|2.857444|6.900730|5.645058|5.754128|4.346676|13.872893|36.858105| |2.631876|3.071929|5.057866|5.266987|4.591036|7.121191|11.168869|14.464017|8.017365|6.867409|4.468191|3.723542|2.946019|2.692993|15.278018|2.025298|1.885202|1.759997|1.749958|2.874002|1.552964|1.699858|3.212887|1.862727|2.008971|2.940717|2.536439|6.000421|5.157512|5.105549|3.721678|7.984517|14.370732|53.358707| |4.533434|5.184792|7.286152|10.627777|6.683943|7.907503|17.818769|7.797122|6.415529|4.435432|3.597340|3.398385|2.797800|2.494734|14.610014|2.086227|1.977379|1.921549|1.962756|3.301961|1.797741|2.001380|3.654510|2.072661|2.138147|2.571929|2.222937|5.037820|4.804865|4.425735|3.016139|3.810047|4.117388|7.375828|36.858105| |6.520247|7.638732|9.460775|17.898687|7.846413|6.650413|10.591544|5.112091|4.453921|3.372437|2.896850|2.856863|2.437726|2.173041|13.123447|1.902608|1.840109|1.817119|1.854332|3.174625|1.727988|1.898363|3.395097|1.921463|1.944462|2.191112|1.921045|4.311259|4.195607|3.891355|2.481160|2.982366|3.203062|5.465403|12.511409|36.858105| |17.648926|9.035527|13.859985|7.771180|4.197194|3.354522|4.267517|2.566269|2.328846|2.000168|1.815539|1.795836|1.629402|1.511050|9.614886|1.403530|1.376150|1.387200|1.428301|2.520394|1.402725|1.512415|2.635240|1.460791|1.445668|1.522858|1.397438|3.158666|3.108837|2.895507|1.655939|1.884394|2.019194|3.184161|3.635486|4.790082|0.500000| |17.558785|8.805978|11.068730|9.194794|4.580843|3.632756|4.926088|2.891224|2.674908|2.243435|2.045886|2.057508|1.855140|1.693571|10.702030|1.579261|1.555728|1.574567|1.620875|2.859924|1.578430|1.706137|2.960396|1.649842|1.625364|1.687214|1.525825|3.411610|3.396449|3.146626|1.835049|2.057367|2.172048|3.447128|4.427026|6.621031|0.300379|0.500000| |17.568538|8.793558|10.942972|9.377282|4.564788|3.862086|5.149612|3.036366|2.759903|2.320738|2.091390|2.049002|1.841304|1.706685|10.720019|1.571002|1.524263|1.534038|1.593760|2.796820|1.562722|1.713832|2.996338|1.649748|1.634800|1.731360|1.579843|3.578016|3.526572|3.231364|1.900115|2.150850|2.294272|3.661987|4.830270|6.487463|0.300002|0.301246|0.500000| |4.444657|6.386882|10.476766|12.411694|17.502998|8.886905|9.477608|4.853408|3.878869|3.108374|2.607523|2.569401|2.189482|1.949704|11.869437|1.670160|1.632268|1.588095|1.580572|2.692044|1.449833|1.553830|2.806804|1.616971|1.660517|1.966216|1.732784|3.912204|3.702013|3.594934|2.229829|2.943316|3.348207|5.839840|5.790265|6.960131|0.105642|0.120461|0.110284|0.500000| |4.751762|7.617570|14.723370|12.553501|17.689755|8.883567|7.689192|4.192468|3.300607|2.747758|2.309035|2.216804|1.920001|1.753597|10.777640|1.510639|1.465184|1.428652|1.434549|2.453926|1.338296|1.439548|2.598485|1.478893|1.516927|1.798329|1.617714|3.707886|3.472559|3.356760|2.036670|2.701267|3.154597|5.466151|5.009019|5.706817|0.117243|0.116833|0.118887|0.301534|0.500000| |3.279005|4.248108|7.214767|7.689153|8.927690|17.672334|12.492213|7.371185|4.852724|3.943689|3.049718|2.818778|2.341433|2.119679|12.605117|1.721108|1.646384|1.571125|1.562487|2.620203|1.417114|1.531642|2.824103|1.627930|1.708884|2.213366|1.951607|4.514968|4.085358|4.022086|2.606929|4.039892|5.235667|10.720431|5.713028|4.980692|0.080520|0.085815|0.088804|0.219036|0.211515|0.500000| |3.872463|5.060973|8.251706|9.358284|8.853463|17.490797|12.295618|6.684585|4.563399|3.685038|2.902780|2.640231|2.226585|2.053932|12.275342|1.696638|1.609056|1.549262|1.565850|2.640790|1.446965|1.583276|2.907265|1.648362|1.717740|2.171432|1.943351|4.543226|4.132913|3.953368|2.551578|3.704565|4.638436|9.105243|7.022201|5.768912|0.093455|0.096509|0.109720|0.173926|0.217551|0.302723|0.500000| |2.807054|3.026355|4.687989|5.193319|3.843066|4.628100|9.695658|8.833086|17.780224|8.956106|7.058410|6.727579|4.679009|3.837569|20.436079|2.850928|2.639631|2.463490|2.459315|3.959964|2.093831|2.338345|4.448981|2.632848|2.842263|3.902138|3.066665|6.707419|6.403349|5.947040|4.883856|5.667725|5.065855|7.766609|6.864695|4.871288|0.067354|0.079815|0.080782|0.106929|0.088578|0.118196|0.114214|0.500000| |2.131689|2.255817|3.630414|3.624299|2.740272|3.083151|5.350948|4.642399|6.683109|7.001140|8.906046|17.726939|8.962595|5.637106|27.782314|3.710438|3.480507|3.054384|2.865987|4.430672|2.245145|2.427953|4.740449|2.995977|3.382889|4.955137|3.557018|7.216959|7.163587|7.134434|5.664869|4.861647|3.942500|5.254546|3.684973|3.139923|0.052897|0.061496|0.060078|0.079560|0.066457|0.084734|0.077327|0.213447|0.500000| |1.752260|1.800393|2.933841|2.773350|2.048677|2.224981|3.611053|2.965843|3.757663|4.110662|5.645318|8.958364|17.749220|8.949043|47.456568|6.369499|6.002385|4.576844|3.936524|5.644432|2.725361|2.868942|5.836654|4.042138|4.905324|5.661739|4.082362|7.511327|8.492140|8.545384|4.983706|3.322668|2.762568|3.597600|2.616045|2.344100|0.044314|0.050744|0.049602|0.058866|0.051210|0.061017|0.057704|0.114875|0.217095|0.500000| |1.438306|1.446291|2.384982|2.154428|1.568278|1.653534|2.565383|2.018592|2.362237|2.496982|3.043751|3.694055|4.925507|4.843721|47.008131|8.908560|17.740964|8.930435|5.652762|7.547319|3.361308|3.202243|6.511408|4.954989|5.644181|3.602578|3.183526|5.885639|7.284316|7.219279|3.028866|2.191444|1.920804|2.526844|1.903225|1.778268|0.037038|0.041766|0.040682|0.044827|0.040070|0.045235|0.043663|0.070637|0.096554|0.171661|0.500000| |1.452699|1.431498|2.351641|2.101568|1.498973|1.547654|2.383219|1.818130|2.080950|2.109392|2.446716|2.865913|3.428971|3.297511|27.643138|5.631144|8.872015|17.735640|8.998657|13.227770|4.851531|4.065103|7.510260|5.661737|4.956536|2.701295|2.461663|4.765532|5.849793|5.405434|2.398545|1.855424|1.673134|2.255400|1.817032|1.741961|0.037549|0.042630|0.041127|0.042769|0.038387|0.041793|0.041006|0.063295|0.077976|0.111533|0.213658|0.500000| |1.499271|1.425886|2.327758|2.045534|1.412504|1.440156|2.187929|1.624683|1.804525|1.776276|1.962454|2.129607|2.328942|2.323533|17.697478|3.232924|3.411517|4.371746|5.939711|16.888634|17.631208|8.829315|10.164431|5.126338|3.738253|2.112790|2.021634|4.117880|5.030398|4.274299|1.958348|1.583361|1.466776|2.015383|1.739947|1.694531|0.039064|0.043966|0.043282|0.039432|0.036464|0.038094|0.038977|0.054848|0.057822|0.068047|0.081618|0.117780|0.500000| |1.391758|1.339784|2.197949|1.932866|1.350021|1.393379|2.116243|1.597045|1.785402|1.795175|2.017302|2.175425|2.437866|2.520626|20.118705|3.761161|3.868530|4.897994|6.996697|16.546257|17.550648|8.885553|12.788768|6.408027|4.506021|2.285864|2.239158|4.496135|5.707321|4.776599|2.062756|1.609815|1.475699|1.999849|1.660890|1.591093|0.036281|0.040415|0.040214|0.037611|0.034926|0.037101|0.037835|0.053629|0.057849|0.070726|0.090295|0.124780|0.299812|0.500000| |1.783851|1.692623|2.719901|2.466994|1.684502|1.738682|2.704220|2.016596|2.288599|2.229667|2.488806|2.692969|2.912009|2.886278|20.742723|3.864988|3.762007|4.498217|6.407446|12.789550|8.888020|17.543244|16.545837|6.993884|4.891950|2.642497|2.468635|5.011966|6.226200|5.010440|2.471702|1.936777|1.776343|2.453536|2.200476|2.097632|0.045735|0.052290|0.052264|0.046651|0.042943|0.045430|0.047115|0.071067|0.072293|0.082986|0.087194|0.110374|0.213228|0.173924|0.500000| |1.588521|1.510018|2.451473|2.180249|1.498397|1.552279|2.374264|1.781213|1.990711|1.972894|2.188138|2.300461|2.490650|2.568777|19.036740|3.409840|3.234436|3.736825|5.125775|10.163078|8.832364|17.630587|16.895095|5.937343|4.373728|2.418534|2.362939|4.850100|6.113385|4.844780|2.239391|1.754596|1.615475|2.209895|1.910440|1.815501|0.041174|0.045981|0.046668|0.041229|0.038620|0.040780|0.042534|0.060242|0.060933|0.069793|0.076165|0.092655|0.208832|0.213149|0.299832|0.500000| |1.575327|1.564553|2.549374|2.339888|1.668926|1.803855|2.835475|2.268231|2.696567|2.897982|3.613808|3.825640|4.695633|5.812496|46.473349|8.863078|5.632727|4.957598|5.659396|7.513189|4.069245|4.850647|13.234530|8.998189|17.749187|5.171748|5.082000|8.970643|15.098650|9.743541|4.061151|2.514818|2.168193|2.831262|2.178996|1.954875|0.040326|0.045013|0.045893|0.046167|0.042578|0.048304|0.049016|0.080199|0.091670|0.122905|0.123814|0.107636|0.092695|0.110686|0.124419|0.117817|0.500000| |1.801020|1.894203|3.109926|2.957959|2.233268|2.642253|4.240404|3.928823|4.908139|7.076795|8.948939|5.677369|4.986107|5.642508|27.479690|3.234639|2.714987|2.380374|2.374329|3.681938|1.989890|2.228473|4.559412|2.702422|3.218431|8.958652|7.178225|18.967051|12.034234|11.808815|17.780853|6.727773|4.682209|5.262814|2.958277|2.415048|0.045590|0.049836|0.052388|0.060661|0.056607|0.072969|0.072633|0.122082|0.124464|0.108130|0.072551|0.059295|0.050608|0.053282|0.063335|0.058556|0.099726|0.500000| |1.869763|2.039878|3.400679|3.237664|2.581573|3.192227|4.989823|5.009442|5.653319|8.809606|6.926533|4.831566|3.883418|3.807546|20.316937|2.465276|2.209644|1.973724|1.930259|3.072722|1.648023|1.798283|3.533293|2.096055|2.380886|4.628808|3.903967|9.666629|7.170693|7.815340|6.616071|17.749973|8.938457|7.751745|3.145597|2.555429|0.047364|0.051248|0.053446|0.070586|0.065660|0.093314|0.086385|0.123928|0.120800|0.090431|0.060995|0.050703|0.042764|0.043994|0.051658|0.047399|0.069954|0.210866|0.500000| |2.071400|2.347302|3.985965|3.764720|3.174469|4.207025|5.950868|5.911222|5.060024|5.672822|4.109494|3.329885|2.748431|2.622166|15.050313|1.926934|1.779352|1.640170|1.619970|2.646264|1.433318|1.557025|2.975710|1.730802|1.893535|2.959153|2.640854|6.473576|5.224517|5.421165|3.737942|8.951103|17.704560|12.735200|3.462409|2.811557|0.052590|0.055500|0.058784|0.084467|0.082401|0.131949|0.117251|0.109440|0.091280|0.067948|0.049080|0.042854|0.037791|0.038148|0.045095|0.041501|0.054954|0.113981|0.214916|0.500000| |3.944575|4.205636|6.070244|7.723570|4.985615|5.689611|12.388202|7.262075|7.355334|4.909232|4.112618|3.954833|3.211815|2.818267|16.248088|2.349893|2.215103|2.151871|2.208116|3.686748|1.997193|2.247401|4.122190|2.346201|2.422311|2.876156|2.438024|5.445361|5.297685|4.795942|3.374059|3.938472|3.995459|6.711723|17.651303|8.962708|0.089687|0.111552|0.117496|0.129680|0.109717|0.127463|0.142999|0.255721|0.119675|0.083023|0.058718|0.056075|0.053385|0.050848|0.069401|0.059036|0.068437|0.089866|0.090485|0.092044|0.500000| |4.532857|5.042010|7.178491|9.472490|5.833219|7.068549|12.329809|6.649858|5.484328|4.093776|3.350892|3.079194|2.587817|2.370838|13.997967|1.993756|1.873046|1.823762|1.881428|3.175007|1.751152|1.964666|3.590344|2.007238|2.068921|2.490261|2.196394|5.055725|4.782120|4.351534|2.918521|3.654449|3.999089|7.018456|17.458006|8.883191|0.102285|0.117188|0.142381|0.133378|0.131444|0.143833|0.208201|0.154281|0.089617|0.066735|0.049832|0.047749|0.047093|0.045153|0.059680|0.052689|0.059270|0.081484|0.084934|0.095372|0.301979|0.500000| |7.703567|7.194604|8.812068|12.415663|5.672483|4.984399|7.700760|4.196742|3.865647|3.037688|2.695308|2.672879|2.331415|2.100922|12.847815|1.890390|1.829605|1.828435|1.889424|3.267572|1.794991|1.985123|3.507172|1.959895|1.957146|2.112451|1.870622|4.187659|4.142173|3.781728|2.356282|2.683976|2.823244|4.636301|8.950321|17.657278|0.149196|0.227084|0.234948|0.141958|0.127845|0.109494|0.129956|0.119381|0.080314|0.062580|0.048724|0.048686|0.049192|0.045697|0.061437|0.053022|0.054663|0.063756|0.064955|0.069641|0.216128|0.219091|0.500000| 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