Version2.1 2021-01-09T23:12:22Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 20-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c2c(n(n1)c3ccc4nnc(n4n3)C)NC(=O)C[C@H]2c5ccc(cc5)OCC(=O)N C33088154 RHF 6-31G(d) (6D,7F) Cc1c2c(n(n1)c3ccc4nnc(n4n3)C)NC(=O)C[C@H]2c5ccc(cc5)OCC(=O)N C01[X(C21H20N8O3)] 150 C1 520 O=C1C[C@@H](c2ccc(cc2)OCC(=O)N)c2c(N1)n(nc2C)c1ccc2n(n1)c(C)nn2 O=C1C[C@@H](c2ccc(cc2)OCC(=O)N)c2c(N1)n(nc2C)c1ccc2n(n1)c(C)nn2 Cc1nnc2ccc(nn12)n3nc(C)c4[C@@H](CC(=O)Nc34)c5ccc(OCC(N)=O)cc5 InChIKey=CYCDAILKRHUFPS-HNNXBMFYSA-N InChI=1S/C21H20N8O3/c1-11-20-15(13-3-5-14(6-4-13)32-10-16(22)30)9-19(31)23-21(20)29(26-11)18-8-7-17-25-24-12(2)28(17)27-18/h3-8,15H,9-10H2,1-2H3,(H2,22,30)(H,23,31)/t15-/m0/s1 InChI=1/C21H20N8O3/c1-11-20-15(13-3-5-14(6-4-13)32-10-16(22)30)9-19(31)23-21(20)29(26-11)18-8-7-17-25-24-12(2)28(17)27-18/h3-8,15H,9-10H2,1-2H3,(H2,22,30)(H,23,31)/t15-/m0/s1/f/h23H,22H2 Cc1c2c(n(n1)c3ccc4nnc(n4n3)C)NC(=O)C[C@H]2c5ccc(cc5)OCC(=O)N C01[X(C21H20N8O3)] 150 C01 520 O=C1C[C@@H](c2ccc(cc2)OCC(=O)N)c2c(N1)n(nc2C)c1ccc2n(n1)c(C)nn2 O=C1N[C]2[C]([C]([N][N@]2[C]2[CH]=[CH][C]3[N][N][C]([N@]3[N]2)C)C)[C@@H](C1)[C]1[CH][CH][C]([CH][CH]1)OCC(=O)N C[C]1[N]N([C]2[N]N3[C](C)[N][N][C]3C=C2)[C]4NC(=O)C[C@@H]([C]5[CH][CH][C]([CH][CH]5)OCC(N)=O)[C]14 InChIKey=CYCDAILKRHUFPS-HNNXBMFYSA-N InChI=1S/C21H20N8O3/c1-11-20-15(13-3-5-14(6-4-13)32-10-16(22)30)9-19(31)23-21(20)29(26-11)18-8-7-17-25-24-12(2)28(17)27-18/h3-8,15H,9-10H2,1-2H3,(H2,22,30)(H,23,31)/t15-/m0/s1 InChI=1/C21H20N8O3/c1-11-20-15(13-3-5-14(6-4-13)32-10-16(22)30)9-19(31)23-21(20)29(26-11)18-8-7-17-25-24-12(2)28(17)27-18/h3-8,15H,9-10H2,1-2H3,(H2,22,30)(H,23,31)/t15-/m0/s1/f/h23H,22H2 3032.7685153281 -1467.0209178 1-A 19914.4971 113 407 520 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.60272 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|4.111054|4.162335|5.049905|3.973725|4.434110|4.521292|2.668286|2.323202|2.019695|1.955497|2.377961|2.391451|1.973655|2.939187|3.459231|2.024586|5.112537|4.290924|6.613708|5.657623|7.542872|0.204393|13.637980|36.858105| |3.409916|3.384738|3.869439|3.247757|3.778618|3.851725|2.352898|2.085978|1.843592|1.793494|2.205947|2.222439|1.816546|2.672181|3.081127|1.867598|4.258964|3.487720|5.648121|4.162564|5.005426|0.133921|7.868379|13.848957|36.858105| |3.223050|3.272868|3.682486|3.216289|3.804287|3.837337|2.403982|2.131756|1.893658|1.850587|2.279832|2.301201|1.881222|2.760091|3.169241|1.934965|4.245440|3.372594|5.537914|3.734693|4.398748|0.111384|6.791876|7.947882|13.679772|36.858105| |3.554523|3.797001|4.357793|3.873947|4.529482|4.486881|2.830017|2.459544|2.161541|2.115774|2.577941|2.603981|2.154122|3.193929|3.731161|2.211166|5.079590|3.912374|6.290224|4.127473|4.959443|0.117149|7.861785|6.904604|7.948611|13.774928|36.858105| |4.386388|5.028383|6.342521|5.342984|5.820837|5.670911|3.436354|2.877497|2.461429|2.395940|2.863335|2.886107|2.429275|3.680215|4.467326|2.483842|6.766050|5.178025|7.723423|5.596352|7.445420|0.157154|13.783413|8.020476|6.909520|7.938898|13.688066|36.858105| |2.690738|2.688460|2.928330|2.635590|3.210318|3.244081|2.084965|1.884086|1.700950|1.668126|2.080379|2.101360|1.697754|2.461162|2.767634|1.746860|3.514991|2.760799|4.662734|2.977221|3.356114|0.087437|4.588389|5.305227|8.209407|14.109954|7.857519|5.191441|73.516695| |2.453274|2.478166|2.654040|2.462366|3.062579|3.074136|2.029900|1.848979|1.686559|1.661668|2.085045|2.108390|1.694480|2.441084|2.712684|1.741420|3.301640|2.533236|4.331591|2.625511|2.906829|0.074873|3.776520|4.000450|5.279773|8.043765|6.718536|4.508948|24.438864|36.858105| |2.102163|2.092141|2.205274|2.060523|2.601048|2.623706|1.749134|1.617684|1.492722|1.471629|1.865366|1.884388|1.497632|2.139462|2.341676|1.536864|2.769817|2.122627|3.671223|2.202108|2.395233|0.063140|2.963257|3.200252|4.084592|5.223375|4.396770|3.334642|14.325173|12.504833|36.858105| |2.048507|2.004256|2.097292|1.938883|2.452580|2.497793|1.644540|1.530237|1.411249|1.384620|1.756139|1.767844|1.399986|2.003053|2.189418|1.431711|2.589754|1.992002|3.432795|2.101333|2.294136|0.061611|2.807817|3.126040|4.017711|4.753565|3.847659|3.038361|12.637178|7.959929|15.997357|73.516695| |1.892077|1.902776|1.997095|1.903583|2.428283|2.428823|1.659497|1.542899|1.439087|1.428236|1.824823|1.849447|1.461959|2.070215|2.240291|1.503401|2.581486|1.960871|3.430848|1.991489|2.129055|0.055860|2.559114|2.678956|3.243196|4.016716|3.675456|2.898985|9.521537|7.897268|14.006651|15.084408|53.358707| |17.562558|8.925984|6.498184|4.674009|6.224163|8.229205|3.515855|3.268813|2.667340|2.386278|2.799463|2.673784|2.167475|3.421727|4.060647|2.073904|4.914494|3.375135|4.994468|3.895816|5.653852|0.162529|5.528956|4.737032|3.975150|3.763836|4.125427|5.014358|5.501925|2.785157|2.356946|4.090775|2.844645|0.500000| |17.614181|8.957884|5.482637|4.437938|6.704430|10.215093|3.893054|3.885048|3.084322|2.633151|3.046495|2.833550|2.265939|3.654558|4.277274|2.103391|4.590761|3.014445|4.514669|3.309416|4.313872|0.123299|3.884140|3.369560|2.920710|2.824207|3.103651|3.667794|4.314445|2.259459|1.964648|3.407055|2.433433|0.300042|0.500000| |17.550152|8.917552|6.445637|4.658244|6.231963|8.270084|3.517303|3.296670|2.682593|2.387164|2.798105|2.664590|2.155553|3.409095|4.037335|2.056188|4.894018|3.382623|4.973673|4.032429|5.560259|0.179944|4.604808|4.078971|3.321538|3.026001|3.218329|3.906924|4.528191|2.291841|1.990891|3.487776|2.433823|0.302009|0.300478|0.500000| |4.235994|5.193147|4.214684|4.778758|9.843302|10.845448|8.752503|17.827890|8.993364|5.647148|5.664954|4.745185|3.751337|6.931943|7.753061|3.081376|5.200416|3.035586|4.693529|2.866371|3.162794|0.082059|2.793403|2.357358|2.113324|2.146233|2.455685|2.865354|3.372275|1.852757|1.625061|2.748776|2.098036|0.100731|0.128830|0.102505|0.500000| |2.724523|3.136329|2.843064|3.261905|5.694179|5.422896|5.595389|8.990558|17.760942|8.778882|9.134568|6.332840|4.402886|7.733162|6.657650|3.306739|4.020397|2.436691|3.973657|2.233978|2.330242|0.060726|2.126638|1.850793|1.704034|1.748350|1.972503|2.210410|2.819603|1.577500|1.409384|2.378385|1.854895|0.068635|0.080503|0.069201|0.211770|0.500000| |2.248442|2.721237|3.008898|3.785278|5.124221|4.068160|4.420136|3.604347|3.681178|4.725105|6.179009|8.122553|8.923061|9.076097|8.447189|17.561591|6.188660|3.828739|7.119631|2.952881|2.707602|0.066121|2.538799|2.166385|2.009497|2.109532|2.445987|2.742529|3.376210|1.905348|1.666388|2.737215|2.223687|0.060114|0.059803|0.058398|0.084208|0.086521|0.500000| |2.236250|2.711388|3.012830|3.810497|5.128906|4.048739|4.422075|3.605744|3.682070|4.725589|6.178827|8.121111|8.922507|9.078374|8.442430|17.562592|6.329176|3.954550|7.369693|3.057093|2.714318|0.067405|2.442258|2.101571|1.915413|1.957740|2.220792|2.525670|3.121661|1.729612|1.525743|2.538927|2.017485|0.058695|0.059354|0.059239|0.084239|0.086544|0.301412|0.500000| |1.941354|2.286629|2.463037|2.980320|4.129774|3.418561|3.582543|3.153123|3.400508|4.497504|6.617138|9.934576|9.074220|7.697129|6.367023|17.631106|4.657440|3.008759|5.611916|2.443117|2.243147|0.056351|2.090842|1.831853|1.707872|1.770108|1.998101|2.203159|2.875404|1.620631|1.445253|2.397259|1.937559|0.051581|0.052307|0.051168|0.074509|0.082691|0.300214|0.300226|0.500000| |3.333825|4.489459|5.774904|9.222431|9.562716|6.464355|6.634562|4.411526|3.803682|4.132301|4.699541|5.050786|4.925728|7.725545|11.618813|5.375838|26.030202|9.284948|13.702856|5.654844|4.863163|0.109584|4.082522|3.194543|2.762160|2.807985|3.348692|4.221465|4.234431|2.283069|1.933326|3.199122|2.486572|0.087184|0.083879|0.086246|0.106145|0.087075|0.165032|0.167665|0.115639|0.500000| |3.866483|4.708128|6.758920|6.210897|6.084353|5.458933|3.592729|2.918176|2.506776|2.486079|2.971953|3.039377|2.599375|3.907815|4.813549|2.716612|9.114081|9.133660|11.811345|17.506207|8.818392|0.228734|5.527966|4.612323|3.513841|3.134803|3.373530|4.325591|4.590541|2.298223|1.970888|3.377725|2.442556|0.101044|0.090078|0.112742|0.079122|0.061913|0.077805|0.083972|0.066371|0.142829|0.500000| |3.430820|3.992630|5.593902|5.064552|5.077491|4.622959|3.085153|2.540886|2.223538|2.230987|2.709623|2.801724|2.384834|3.501540|4.224866|2.549290|7.821101|9.038130|13.430496|17.635970|8.683581|0.203509|7.110458|6.132375|4.548255|3.956712|4.181317|5.333829|5.620953|2.737540|2.302696|3.918437|2.817693|0.095783|0.080324|0.096908|0.068781|0.055360|0.075298|0.077061|0.063060|0.127943|0.302408|0.500000| |3.983787|3.925036|4.678191|3.679193|4.148244|4.263467|2.511345|2.207842|1.926367|1.861364|2.271550|2.280952|1.872990|2.781545|3.250216|1.918908|4.742021|4.022211|6.242620|5.570145|7.036429|0.224315|8.887157|17.691497|9.003628|5.660075|4.966490|5.677231|7.634974|3.345313|2.811134|4.992469|3.246340|0.123533|0.090794|0.115826|0.062507|0.049275|0.056336|0.055793|0.048440|0.082499|0.134226|0.171337|0.500000| |3.005639|2.918975|3.250152|2.777182|3.296143|3.376002|2.087302|1.877238|1.675991|1.631597|2.023380|2.037828|1.651439|2.410707|2.741138|1.697894|3.666910|2.996366|4.954751|3.547657|4.082034|0.114128|5.603939|8.895117|17.740175|8.957044|5.667606|4.972889|13.524176|4.898216|4.111917|7.595949|4.380572|0.095957|0.072866|0.083019|0.052958|0.043368|0.050391|0.048398|0.043499|0.067000|0.086334|0.108797|0.215639|0.500000| |3.200279|3.440356|3.819263|3.571001|4.323373|4.241629|2.784907|2.443147|2.173259|2.140216|2.622619|2.653470|2.185832|3.219443|3.708294|2.240967|4.734341|3.529600|5.813781|3.531735|4.065368|0.097115|5.635648|4.971882|5.635309|8.872522|17.756195|8.950692|12.435926|7.402132|4.666693|6.909233|5.523580|0.101309|0.080000|0.079708|0.067296|0.055212|0.069576|0.061576|0.056488|0.089590|0.082113|0.098182|0.107811|0.124198|0.500000| |4.459552|5.540814|7.033214|6.528857|7.066914|6.563364|4.118106|3.335086|2.813354|2.746145|3.232131|3.256963|2.782756|4.289381|5.352383|2.824774|8.101124|5.620410|8.206929|5.440885|6.859681|0.141622|8.926755|5.671005|4.972055|5.668106|8.976701|17.726808|7.461266|3.917085|2.984765|4.802502|3.653717|0.135464|0.105644|0.106971|0.090793|0.069054|0.087874|0.079017|0.068484|0.141226|0.118689|0.135685|0.124261|0.107884|0.218937|0.500000| |2.352488|2.436467|2.653283|2.517634|3.110042|3.058387|2.079811|1.876430|1.720576|1.714847|2.158573|2.202355|1.778622|2.541386|2.820754|1.848353|3.450617|2.661014|4.626773|2.687994|2.896094|0.073306|3.716918|3.797469|4.769749|7.044968|6.699059|4.556281|16.565083|17.527654|8.827476|10.584835|10.113871|0.072912|0.060190|0.060988|0.051657|0.044487|0.056738|0.050849|0.047820|0.066909|0.064879|0.078227|0.088327|0.120282|0.221764|0.112801|0.500000| |2.607167|2.615682|2.740682|2.539869|3.210950|3.262194|2.128325|1.953409|1.775763|1.735251|2.168282|2.175795|1.743920|2.532882|2.814729|1.771340|3.340607|2.501539|4.218671|2.576209|2.915540|0.074872|3.755699|3.828432|4.803533|7.124717|6.826027|4.622316|16.518217|17.525228|8.986342|11.569367|9.253193|0.083133|0.067286|0.066541|0.054677|0.046223|0.053833|0.048553|0.045660|0.064304|0.062875|0.072959|0.088897|0.120742|0.227060|0.114473|0.301062|0.500000| 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