Version2.0 2020-08-01T14:23:04Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 23-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(c(c(nc1[C@H]2CCOC(C2)(C)C)N)C#N)c3ccccc3OCCO C67472773 RHF 6-31G(d) (6D,7F) Cc1c(c(c(nc1[C@H]2CCOC(C2)(C)C)N)C#N)c3ccccc3OCCO C01[X(C22H27N3O3)] 159 C1 474 OCCOc1ccccc1c1c(C#N)c(N)nc(c1C)[C@H]1CCOC(C1)(C)C OCCOc1ccccc1c1c(C#N)c(N)nc(c1C)[C@H]1CCOC(C1)(C)C Cc1c(nc(N)c(C#N)c1c2ccccc2OCCO)[C@H]3CCOC(C)(C)C3 InChIKey=GZGYWJYPVXOJTD-HNNXBMFYSA-N InChI=1S/C22H27N3O3/c1-14-19(16-6-4-5-7-18(16)27-11-9-26)17(13-23)21(24)25-20(14)15-8-10-28-22(2,3)12-15/h4-7,15,26H,8-12H2,1-3H3,(H2,24,25)/t15-/m0/s1 InChI=1/C22H27N3O3/c1-14-19(16-6-4-5-7-18(16)27-11-9-26)17(13-23)21(24)25-20(14)15-8-10-28-22(2,3)12-15/h4-7,15,26H,8-12H2,1-3H3,(H2,24,25)/t15-/m0/s1/f/h24H2 Cc1c(c(c(nc1[C@H]2CCOC(C2)(C)C)N)C#N)c3ccccc3OCCO C01[X(C22H27N3O3)] 159 C01 474 OCCOc1ccccc1c1c(C#N)c(N)nc(c1C)[C@H]1CCOC(C1)(C)C OCCO[C]1[CH][CH][CH][CH][C]1[C]1[C]([C]([N][C]([C]1C)[C@H]1CCOC(C1)(C)C)N)C#N C[C]1[C]([N][C](N)[C](C#N)[C]1[C]2[CH][CH][CH][CH][C]2OCCO)[C@H]3CCOC(C)(C)C3 InChIKey=GZGYWJYPVXOJTD-HNNXBMFYSA-N InChI=1S/C22H27N3O3/c1-14-19(16-6-4-5-7-18(16)27-11-9-26)17(13-23)21(24)25-20(14)15-8-10-28-22(2,3)12-15/h4-7,15,26H,8-12H2,1-3H3,(H2,24,25)/t15-/m0/s1 InChI=1/C22H27N3O3/c1-14-19(16-6-4-5-7-18(16)27-11-9-26)17(13-23)21(24)25-20(14)15-8-10-28-22(2,3)12-15/h4-7,15,26H,8-12H2,1-3H3,(H2,24,25)/t15-/m0/s1/f/h24H2 2676.0589801595 -1236.7529668 1-A 12099.4537 102 372 474 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.59617 -20.57234 -20.54665 -15.57386 -15.55975 -15.55195 -11.32841 -11.30913 -11.29409 -11.28918 -11.28567 -11.28023 -11.27841 -11.26555 -11.26448 -11.25903 -11.24507 -11.24324 -11.24278 -11.23390 -11.23319 -11.23164 -11.22817 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2331.37 2335.72 2343.39 2345.27 2354.05 2363.07 2367.94 2371.25 2382.69 2385.64 2387.69 2397.39 2411.23 2419.65 2528.56 2547.46 2570.21 2603.44 2620.19 3714.37 4583.50 4585.87 4616.42 4619.19 4620.69 4626.19 4633.38 4633.85 4659.33 4681.24 4700.30 4703.34 4706.39 4708.54 4717.13 4721.19 4728.70 4734.16 4743.70 4768.64 4841.18 4854.76 4881.92 4904.56 5505.88 5677.98 5926.81 0.495977 0.521805 0.522749 0.438892 -1236.256990 -1236.231162 -1236.230218 -1236.314075 2.812578D-04 MUNgauss RevisionA2.0 retrievium 01-Aug-2020 DUDE Cc1c(c(c(nc1[C@H]2CCOC(C2)(C)C)N)C#N)c3ccccc3OCCO C67472773 RHF 6-31G(d) (6D,10F) C1 381.205242 |X|Y|Z| 51.064106 38.688670 89.415322 56.109598 18 6 7 8 16 1 1 |36.858105| |12.572974|36.858105| |7.502420|13.667095|36.858105| |4.998069|7.913291|13.643529|36.858105| |4.459277|6.907470|7.898134|13.577344|36.858105| |5.038818|7.935746|6.890389|8.036754|14.467978|53.358707| |7.479027|13.599325|8.004348|7.034874|8.330580|19.601260|36.858105| 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|4.874437|4.382899|3.981250|3.347910|3.104174|4.473378|3.859220|3.671324|0.116065|3.481470|3.030731|4.585338|2.595365|2.879869|2.686366|2.158659|3.560501|2.914405|3.521282|3.894890|3.079626|2.825216|3.089992|3.921615|4.688043|11.883828|8.050457|13.601005|73.516695| |17.559063|8.810709|6.056161|4.359324|3.985187|6.142320|6.377532|5.947766|0.213476|4.504568|3.767397|5.935824|3.675867|4.449023|3.874569|2.918335|4.234072|3.429064|3.932203|5.415265|4.155023|3.511619|3.535678|4.212731|5.476176|11.280968|5.156139|5.028273|11.555329|0.500000| |17.579070|8.808196|5.702788|4.234072|4.007952|6.387607|6.852714|6.853393|0.241514|4.535087|3.920774|6.683474|4.570161|5.899539|4.894194|3.597826|4.272092|3.296760|3.778838|4.912577|4.185743|3.458648|3.256748|3.556589|4.359630|7.823985|3.622244|3.455561|7.234498|0.300876|0.500000| |17.631874|8.858162|7.174303|4.719274|3.981213|5.716957|5.572859|4.718982|0.148550|3.553214|3.035263|5.093934|3.266024|4.040142|3.385025|2.747874|4.229519|3.781148|4.320243|7.530614|5.950028|4.810449|4.598504|5.208638|6.742510|10.942274|4.696352|4.028489|8.012639|0.303116|0.304215|0.500000| |4.401363|5.004091|3.975725|3.828932|4.492087|8.240414|6.756749|8.780635|0.216107|17.519062|8.865388|10.117066|4.875390|5.518138|4.235337|3.622913|5.168029|3.043745|3.553618|3.143511|2.635588|2.258627|2.210014|2.480827|3.005463|6.186788|3.102943|3.536282|7.211374|0.131210|0.118813|0.098495|0.500000| |3.841053|4.624654|3.811041|3.924880|5.078277|10.159192|6.891622|8.840522|0.174968|17.604246|8.893692|12.501930|5.768833|6.879626|4.298883|4.432183|6.128757|3.114552|3.635827|2.955033|2.570151|2.180121|2.075524|2.258718|2.699252|5.260352|2.592428|2.797532|5.428651|0.105229|0.107715|0.088481|0.302154|0.500000| |3.800741|3.745947|2.986427|2.782921|3.092437|5.304787|4.516660|6.810124|0.204986|8.824234|17.500737|16.473813|6.950836|5.769677|6.858773|4.635323|3.702049|2.310752|2.773627|2.529138|2.224411|1.961149|1.918421|2.100524|2.432962|4.790063|2.494601|2.761949|5.825380|0.112525|0.114264|0.087295|0.215568|0.173818|0.500000| |3.086260|3.257957|2.730405|2.681054|3.104644|5.299950|4.066571|5.527977|0.141766|8.830053|17.597069|17.020937|5.799284|4.989369|4.815304|4.428569|3.889319|2.261745|2.739753|2.294808|2.039514|1.799017|1.749890|1.900429|2.189689|4.284090|2.230942|2.469357|4.956194|0.088834|0.089677|0.072967|0.210291|0.216403|0.302675|0.500000| |4.232776|4.985717|4.002955|3.973562|4.890796|9.332119|7.076862|8.908423|0.174727|6.906251|5.808097|12.373406|8.868186|17.559147|5.500576|7.294918|5.734517|3.124177|3.628128|3.119852|2.856588|2.381639|2.181162|2.286261|2.695144|4.910916|2.367892|2.401402|4.654975|0.104816|0.130548|0.098863|0.140680|0.204222|0.132887|0.130535|0.500000| |5.507729|5.735300|4.289475|3.850938|4.225184|7.405896|6.898730|8.762549|0.212989|5.521810|4.969190|10.112382|8.822895|17.529359|7.027122|6.718451|4.739471|3.025903|3.509795|3.453014|3.185049|2.650730|2.415566|2.519759|2.964391|5.296998|2.538597|2.519148|5.002758|0.128311|0.194901|0.126131|0.123066|0.140170|0.129140|0.109286|0.302832|0.500000| |3.284070|3.061344|2.511724|2.318712|2.495327|4.068893|3.423976|4.614001|0.137857|4.350068|5.704162|12.880396|8.835877|5.470889|17.565291|6.955819|3.042078|1.975221|2.406443|2.218056|2.053825|1.840477|1.769068|1.867567|2.091586|3.891129|2.024763|2.115135|4.334840|0.090559|0.107555|0.079638|0.103668|0.104970|0.176544|0.130564|0.123673|0.141814|0.500000| |4.045080|3.634833|2.911993|2.614242|2.758252|4.490365|3.936024|5.171496|0.157733|4.205719|4.715808|10.087751|8.796540|6.721600|17.551941|7.012677|3.280347|2.196002|2.648477|2.571184|2.405333|2.130767|2.015496|2.105819|2.369783|4.307289|2.191445|2.223410|4.544056|0.105759|0.143265|0.097975|0.099871|0.102199|0.139184|0.105884|0.141708|0.206475|0.300800|0.500000| |4.564875|4.026333|3.111715|2.762308|2.932594|4.903799|4.464807|6.543331|0.230248|5.522787|6.639181|12.156898|8.670871|6.791428|17.581277|5.498433|3.434657|2.287944|2.739726|2.703668|2.431587|2.146914|2.074898|2.232275|2.557179|4.837647|2.484363|2.608994|5.542035|0.128651|0.156603|0.104787|0.132708|0.122016|0.229699|0.138105|0.138000|0.176759|0.301981|0.302543|0.500000| |2.916309|3.109249|2.668889|2.654814|3.071887|5.082353|3.783187|4.666143|0.112370|4.508174|4.958306|13.270433|8.842761|6.935125|5.530971|17.578917|3.931718|2.258854|2.746116|2.259084|2.139295|1.869011|1.736492|1.795049|2.030205|3.685900|1.856159|1.898556|3.676693|0.075609|0.090647|0.071740|0.099678|0.130941|0.116634|0.122063|0.220031|0.163901|0.142551|0.141788|0.122742|0.500000| |3.163037|3.196458|2.706416|2.588657|2.856444|4.621321|3.667278|4.479129|0.115615|3.892577|4.214810|10.284317|8.793525|6.908842|6.872653|17.549209|3.546702|2.203527|2.677352|2.343256|2.251406|1.977292|1.827641|1.871727|2.099322|3.752085|1.888140|1.900921|3.719428|0.080451|0.103066|0.078701|0.089182|0.105364|0.108503|0.100313|0.182769|0.199391|0.168480|0.207818|0.140583|0.300243|0.500000| |2.748861|2.766119|2.359233|2.279888|2.537149|4.109586|3.208161|4.057571|0.106469|3.947011|4.813807|13.093746|8.835820|5.509886|7.040555|17.567546|3.209994|1.964179|2.408983|2.056232|1.947303|1.733475|1.633349|1.692864|1.890280|3.450071|1.770994|1.823392|3.588278|0.072917|0.087032|0.068079|0.090739|0.106412|0.122992|0.118863|0.145575|0.139019|0.211769|0.175992|0.142006|0.301364|0.300377|0.500000| |3.061134|4.039706|4.749021|7.232796|9.326669|8.183529|4.421131|3.426240|0.082970|3.312611|2.649528|4.493087|2.550401|3.120967|2.222536|2.358273|26.063715|7.641725|9.074790|3.782418|3.455560|2.842226|2.585732|2.709791|3.219815|5.737618|2.690553|2.621395|4.441901|0.079055|0.078201|0.080045|0.091354|0.103023|0.067058|0.070085|0.096132|0.082939|0.055786|0.059914|0.062588|0.069846|0.063967|0.058342|0.500000| |3.125838|4.127635|4.319623|5.821825|9.512972|10.731824|5.100458|4.113186|0.094640|4.187557|3.244401|5.509313|3.046902|3.767938|2.541361|2.801112|26.061636|5.038820|5.869279|3.319391|2.991472|2.480033|2.281822|2.413167|2.872625|5.279029|2.514524|2.538396|4.457642|0.081244|0.082124|0.078748|0.111552|0.141122|0.078995|0.086289|0.121943|0.095280|0.063642|0.067140|0.070793|0.085199|0.074068|0.068469|0.313072|0.500000| |4.581511|5.253183|7.104455|6.150313|4.497451|5.330354|4.124506|3.226035|0.087098|2.659995|2.268829|3.969579|2.482944|3.070699|2.371209|2.287052|5.080904|6.023324|7.013029|8.969638|17.717682|8.919858|5.670920|4.963834|5.652621|7.609965|3.328765|2.808068|4.885079|0.105097|0.113525|0.145874|0.072220|0.072900|0.061536|0.057014|0.084905|0.094201|0.058042|0.068658|0.067740|0.063066|0.066538|0.056488|0.101759|0.088034|0.500000| |3.366015|3.412717|4.106958|3.654689|2.924935|3.610418|2.802602|2.375795|0.066389|2.048028|1.814457|3.161749|1.944480|2.266483|1.921570|1.813554|3.529198|3.877860|5.141338|5.626170|8.902518|17.734278|8.909856|5.631884|4.936569|6.508787|3.127554|2.550276|4.343819|0.083412|0.084957|0.110849|0.056677|0.055575|0.050182|0.046365|0.061742|0.068470|0.048196|0.055800|0.055230|0.049551|0.052673|0.046017|0.072811|0.063770|0.215002|0.500000| |3.177900|3.068127|3.561087|3.104573|2.533801|3.196356|2.519089|2.187453|0.062700|1.932426|1.725480|2.941275|1.773817|2.019762|1.787698|1.627586|3.061185|3.248285|4.338743|4.945716|5.663401|8.931465|17.716275|8.946948|5.654176|7.466335|3.912517|2.988224|4.914212|0.084109|0.078204|0.104859|0.054891|0.051668|0.048527|0.044436|0.054132|0.059659|0.045302|0.051194|0.052437|0.044156|0.046530|0.041879|0.063416|0.056381|0.124371|0.214292|0.500000| |3.773704|3.579858|4.089084|3.428844|2.792564|3.576166|2.879876|2.490564|0.072780|2.225057|1.958775|3.241641|1.923284|2.191560|1.948069|1.716718|3.294222|3.434442|4.419499|5.620989|4.967813|5.653575|8.943873|17.766327|8.892182|12.561532|7.462671|4.700968|7.186174|0.106875|0.088106|0.121993|0.065148|0.058503|0.055726|0.050429|0.057920|0.063343|0.049235|0.054679|0.058546|0.046413|0.048225|0.044235|0.067744|0.061086|0.107776|0.124259|0.217241|0.500000| |4.480252|3.988833|4.095810|3.348021|2.868155|3.867320|3.239415|2.897426|0.088064|2.621349|2.305551|3.696062|2.162450|2.436043|2.229864|1.872910|3.321135|3.102373|3.842736|4.806447|3.836771|3.782432|4.641961|6.841576|7.128246|16.503127|17.568841|8.934901|13.356915|0.143977|0.101869|0.135186|0.079343|0.066793|0.067208|0.059083|0.062845|0.069011|0.056276|0.061374|0.069162|0.050112|0.051798|0.048481|0.066614|0.063000|0.089012|0.087511|0.114571|0.227741|0.500000| |3.678963|3.662722|4.056067|3.551693|2.996532|3.872333|3.078999|2.673033|0.077933|2.491065|2.157220|3.455898|1.989856|2.254337|1.993077|1.745845|3.544220|3.479558|4.421356|4.726243|3.773671|3.714609|4.548629|6.682378|6.983310|16.534226|17.539932|8.924415|10.273079|0.111820|0.084913|0.107433|0.076005|0.065236|0.061450|0.056215|0.059685|0.062942|0.050626|0.054437|0.060691|0.047495|0.048017|0.045144|0.072988|0.066655|0.087786|0.086139|0.112604|0.224261|0.299543|0.500000| |3.407919|3.288729|3.285953|2.936229|2.683445|3.668227|2.951346|2.735066|0.081680|2.672483|2.362822|3.668375|2.056302|2.258123|2.089501|1.774705|3.211625|2.740262|3.445872|3.394942|2.782401|2.662003|3.021369|3.873219|4.259157|10.315937|8.978008|17.503198|16.467019|0.111260|0.081381|0.092992|0.084761|0.068381|0.068935|0.062366|0.058959|0.061511|0.053759|0.055812|0.064916|0.047968|0.047996|0.046477|0.064693|0.062599|0.068437|0.064449|0.077224|0.119364|0.210300|0.223128|0.500000| |3.986798|4.165513|4.215124|3.816298|3.486515|4.732149|3.771252|3.335795|0.097170|3.285616|2.752909|4.197403|2.336342|2.642931|2.305133|1.989988|4.071229|3.454528|4.212652|4.077835|3.170497|2.883823|3.151798|4.046780|4.956271|13.404166|8.950891|17.543833|16.424085|0.129131|0.092335|0.104397|0.107484|0.084513|0.078543|0.072262|0.069595|0.070847|0.058462|0.060936|0.071490|0.054326|0.053413|0.051414|0.081567|0.078812|0.078362|0.068943|0.077807|0.115417|0.175170|0.210405|0.300206|0.500000| |4.303125|3.994094|3.577152|3.117225|2.992389|4.387566|3.726178|3.681631|0.115910|3.662968|3.228047|4.768864|2.635921|2.869091|2.721213|2.179705|3.484278|2.715280|3.297805|3.385124|2.737815|2.506553|2.693519|3.305176|3.888443|9.313866|5.958535|9.834617|35.779673|0.154844|0.103875|0.107753|0.122347|0.088469|0.097999|0.083585|0.072554|0.076347|0.069331|0.070673|0.088141|0.058096|0.057988|0.057000|0.067624|0.069281|0.069240|0.061131|0.067673|0.094039|0.153393|0.131230|0.223173|0.232611|0.500000| 1235.388351 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