Version2.4 2021-05-08T11:21:50Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 22-Dec-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H]1C[C@]2(CC(C1)(C)C)C(=O)N(C(=O)N2)CC(=O)Nc3nccs3 C03531950 RHF 6-31G(d) (6D,7F) C[C@@H]1C[C@]2(CC(C1)(C)C)C(=O)N(C(=O)N2)CC(=O)Nc3nccs3 C01[X(C16H22N4O3S1)] 132 C1 408 C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(C2=O)CC(=O)Nc1nccs1 C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(C2=O)CC(=O)Nc1nccs1 C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc3sccn3)C2=O InChIKey=CNNGZNRWEAELMM-QFYYESIMSA-N InChI=1S/C16H22N4O3S/c1-10-6-15(2,3)9-16(7-10)12(22)20(14(23)19-16)8-11(21)18-13-17-4-5-24-13/h4-5,10H,6-9H2,1-3H3,(H,19,23)(H,17,18,21)/t10-,16-/m0/s1 InChI=1/C16H22N4O3S/c1-10-6-15(2,3)9-16(7-10)12(22)20(14(23)19-16)8-11(21)18-13-17-4-5-24-13/h4-5,10H,6-9H2,1-3H3,(H,19,23)(H,17,18,21)/t10-,16-/m0/s1/f/h18-19H C[C@@H]1C[C@]2(CC(C1)(C)C)C(=O)N(C(=O)N2)CC(=O)Nc3nccs3 C01[X(C16H22N4O3S1)] 132 C01 408 C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(C2=O)CC(=O)Nc1nccs1 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|1.856272|2.173351|0.063632|2.292871|2.774847|2.878633|2.609865|2.200638|2.452375|2.869783|3.191728|5.610844|4.728635|3.145252|5.538479|3.753717|4.041687|5.960653|11.769649|9.381302|10.981090|10.113474|7.536725|10.973776|388.023441| |17.522893|8.760569|0.173716|6.847088|4.521975|4.138416|4.493789|6.829060|3.728443|3.695054|3.673829|6.331323|4.152357|3.047680|4.647784|5.101142|2.528868|2.275304|4.171425|2.690972|1.779039|2.189483|1.487522|1.523154|12.496357|0.500000| |17.548113|8.780145|0.213744|5.495509|4.032710|3.810278|4.513634|6.866690|3.669145|4.102400|3.585874|6.661519|3.951300|2.754391|4.204520|4.386393|2.480727|2.262364|4.137416|2.703236|1.798026|2.220243|1.511925|1.547270|12.635417|0.301556|0.500000| |17.541540|8.764108|0.213812|6.900013|4.526174|3.805396|4.013742|5.477830|3.193663|3.628861|4.061279|7.353542|4.512495|3.149577|4.760142|5.036620|2.779707|2.425390|4.327928|2.880878|1.876625|2.318085|1.556322|1.573984|12.873634|0.301363|0.301778|0.500000| |6.968352|8.867098|0.174482|17.500873|8.956520|6.684427|5.615774|6.918002|4.326270|4.191695|5.550997|8.241306|6.211817|4.944061|7.029348|9.977864|3.414425|2.972529|5.509612|3.355840|2.159604|2.596404|1.737172|1.784718|15.089702|0.207163|0.141607|0.171846|0.500000| |6.935655|8.768686|0.212724|17.542907|8.846347|5.470454|4.735016|5.502648|3.539936|4.079702|7.152912|10.869333|7.590433|5.378289|7.402516|9.429260|4.096822|3.318197|5.862197|3.734476|2.334807|2.812032|1.845779|1.864340|15.730378|0.170396|0.141275|0.207796|0.303816|0.500000| |4.089154|5.563107|0.131987|6.675034|9.045531|17.509846|8.905763|6.707373|7.501900|5.512467|5.568792|8.026035|6.451110|5.306992|7.618462|10.305744|3.592677|3.478775|7.125099|3.800073|2.506865|2.925710|1.987602|2.113076|18.607986|0.114647|0.099287|0.099276|0.194140|0.138311|0.500000| |3.526966|4.861000|0.130742|5.481930|8.806551|17.542139|8.743308|5.494388|6.760269|7.014234|7.097021|10.161661|8.064473|5.914191|8.263136|9.444898|4.526130|4.715888|10.651582|4.857375|3.175911|3.567265|2.400673|2.593242|24.129670|0.093245|0.088637|0.088651|0.137790|0.123580|0.304170|0.500000| |6.965276|8.827795|0.212266|5.517107|4.773554|5.502752|8.834622|17.521915|6.811239|7.109226|4.024498|7.361770|4.299596|3.006002|4.528426|4.878614|2.663056|2.552458|4.905289|2.986592|2.014883|2.439805|1.678977|1.759450|14.715637|0.171382|0.208584|0.141615|0.141660|0.123132|0.138479|0.123323|0.500000| |6.973995|8.901578|0.174373|6.942015|5.700499|6.736007|8.829516|17.473921|7.276314|5.506766|4.177966|6.968287|4.585552|3.414750|5.114675|5.956919|2.734544|2.582150|4.985676|2.980996|1.995032|2.406397|1.650394|1.729285|14.547351|0.207686|0.171632|0.141755|0.208254|0.141665|0.194895|0.137845|0.303840|0.500000| |3.187164|4.025343|0.106152|3.822158|4.468609|6.978479|8.743608|5.497926|17.536434|6.988208|3.816463|6.420959|4.478249|3.285244|5.104648|5.116874|2.833046|3.004462|6.374629|3.454780|2.421133|2.845398|2.005117|2.202922|19.264573|0.086578|0.085581|0.077061|0.103303|0.088005|0.187282|0.201348|0.139862|0.145253|0.500000| |3.676038|4.488220|0.116416|3.827136|3.992541|5.525647|8.765804|6.913055|17.543536|7.033975|3.416710|5.999522|3.903735|2.815405|4.372194|4.437004|2.483999|2.540487|5.133235|2.986249|2.083037|2.501053|1.761056|1.899898|16.062471|0.099804|0.103211|0.085532|0.103901|0.087963|0.148147|0.139236|0.202869|0.181157|0.301779|0.500000| |3.745370|4.619934|0.111877|4.365908|4.664122|6.978106|8.716046|6.927050|17.537176|5.522584|3.635109|5.970407|4.248060|3.240693|5.022982|5.376801|2.613821|2.633303|5.346715|3.044722|2.097493|2.505114|1.751076|1.883154|16.056913|0.107034|0.098835|0.087415|0.126767|0.097116|0.226964|0.164994|0.166554|0.219563|0.301269|0.301614|0.500000| |4.462374|6.484855|0.229859|5.302847|5.965631|6.600812|8.665206|6.787734|5.517444|17.657363|6.518513|14.454782|6.209757|3.810855|5.528460|5.671370|3.907135|3.861535|7.576143|4.327506|2.848082|3.325857|2.236803|2.352932|20.639362|0.105079|0.120624|0.110902|0.118704|0.126599|0.135623|0.171729|0.177152|0.137638|0.141379|0.142782|0.122248|0.500000| |3.999771|5.217685|0.159152|4.129075|4.373676|5.448003|8.811368|6.824225|7.126516|17.533443|4.234882|8.296333|4.535648|3.007780|4.558946|4.539504|2.941661|3.010537|6.007769|3.519725|2.423133|2.885670|2.002415|2.141446|18.312316|0.098622|0.115027|0.095660|0.101270|0.097798|0.124280|0.142591|0.212260|0.143316|0.175683|0.216595|0.143659|0.301672|0.500000| |3.413848|4.571254|0.137670|4.160542|5.079495|6.845277|8.771411|5.468085|6.976332|17.537694|5.176919|9.777608|5.592042|3.632374|5.441129|5.310617|3.626266|3.935231|8.436541|4.414883|3.032683|3.479566|2.397881|2.617054|23.677013|0.086140|0.092514|0.084880|0.101207|0.098843|0.144337|0.212246|0.143028|0.123271|0.209562|0.172482|0.141525|0.303077|0.301808|0.500000| |3.569433|4.425717|0.109404|6.460183|8.810034|7.015952|4.586160|4.223893|3.902649|3.661723|5.883128|7.712958|8.329032|9.408945|13.091663|26.050443|4.310556|3.800173|7.224100|4.112151|2.605612|3.057309|2.026063|2.097080|18.273496|0.100815|0.084137|0.094497|0.195595|0.157833|0.224770|0.174612|0.094579|0.120937|0.104325|0.089701|0.114329|0.100990|0.085841|0.098681|0.500000| |2.495671|2.943538|0.085856|3.514629|4.356802|3.564161|2.916687|2.651330|2.477678|2.946130|5.752878|8.852911|12.641600|7.284569|13.189430|6.675139|17.615786|8.875636|10.938574|9.679366|4.744347|5.405151|3.142971|2.996078|26.348089|0.065038|0.062767|0.071043|0.087324|0.103218|0.089393|0.106240|0.065821|0.068703|0.069943|0.061748|0.065816|0.089525|0.070510|0.084410|0.114086|0.500000| |2.786064|3.351796|0.103357|3.821265|4.644253|3.765863|3.229172|2.942110|2.643027|3.456830|7.187479|13.018934|12.617407|5.752775|8.858499|6.140546|17.605403|8.893471|11.037586|9.596928|4.727830|5.374885|3.133742|2.994774|26.394810|0.070234|0.070744|0.079773|0.090227|0.113018|0.089949|0.110565|0.073841|0.073568|0.073794|0.066694|0.068350|0.111182|0.082011|0.097909|0.102558|0.300181|0.500000| |2.050157|2.376588|0.070887|2.611312|3.110037|2.835274|2.493724|2.228994|2.193922|2.680201|3.957955|6.994593|6.600006|3.979054|7.108842|4.337290|7.526546|9.285597|10.821471|25.995502|9.523911|10.722448|5.053133|4.375270|37.402545|0.053164|0.053428|0.057672|0.065475|0.074244|0.070826|0.087048|0.057362|0.057229|0.063428|0.056040|0.057129|0.080851|0.065906|0.079768|0.078516|0.209038|0.204638|0.500000| |1.452455|1.627229|0.047676|1.698512|1.929398|1.918717|1.794969|1.607902|1.695236|1.944910|2.189885|3.943691|3.234192|2.185078|3.956912|2.641122|2.800800|3.396055|5.703398|5.906479|6.019660|12.284199|17.776104|8.881152|37.882022|0.038334|0.039011|0.040148|0.044168|0.046921|0.049689|0.058781|0.042815|0.042034|0.050145|0.044640|0.044300|0.055730|0.050414|0.059061|0.050801|0.076868|0.076603|0.117544|0.500000| |1.509611|1.712808|0.049808|1.772295|2.045543|2.125277|2.001546|1.743709|1.940689|2.180595|2.265714|4.042358|3.270656|2.245254|4.014880|2.771352|2.702378|3.419413|6.335294|5.383583|5.508379|7.782719|8.773371|17.807987|54.880155|0.040019|0.040687|0.041025|0.046336|0.047836|0.055150|0.066714|0.046499|0.045633|0.058977|0.051007|0.050306|0.060706|0.056610|0.068317|0.053907|0.071829|0.071848|0.097611|0.201422|0.500000| 1457.173912 -8046.910934 2989.423755 -167.570462 -3767.883729 2309.204371 -1458.679358 2.001033 408380000000000B 4388A24022368E76 4310F3C909C7F3EE 41961C306FFFFFFF C06B000000000000 42F124B6E58DA09F