Version2.1 2020-08-15T01:30:26Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 06-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)n2c(cc(n2)C3CC3)C(=O)NCCCc4c(c([nH]n4)N)C#N C08135090 RHF 6-31G(d) (6D,7F) c1ccc(cc1)n2c(cc(n2)C3CC3)C(=O)NCCCc4c(c([nH]n4)N)C#N C01[X(C20H21N7O1)] 141 C1 462 N#Cc1c(N)[nH]nc1CCCNC(=O)c1cc(nn1c1ccccc1)C1CC1 N#Cc1c(N)[nH]nc1CCCNC(=O)c1cc(nn1c1ccccc1)C1CC1 Nc1[nH]nc(CCCNC(=O)c2cc(nn2c3ccccc3)C4CC4)c1C#N InChIKey=MENYEMDCCUXAOG-UHFFFAOYSA-N InChI=1S/C20H21N7O/c21-12-15-16(24-25-19(15)22)7-4-10-23-20(28)18-11-17(13-8-9-13)26-27(18)14-5-2-1-3-6-14/h1-3,5-6,11,13H,4,7-10H2,(H,23,28)(H3,22,24,25) InChI=1/C20H21N7O/c21-12-15-16(24-25-19(15)22)7-4-10-23-20(28)18-11-17(13-8-9-13)26-27(18)14-5-2-1-3-6-14/h1-3,5-6,11,13H,4,7-10H2,(H,23,28)(H3,22,24,25)/f/h23,25H,22H2 c1ccc(cc1)n2c(cc(n2)C3CC3)C(=O)NCCCc4c(c([nH]n4)N)C#N C01[X(C20H21N7O1)] 141 C01 462 N#Cc1c(N)[nH]nc1CCCNC(=O)c1cc(nn1c1ccccc1)C1CC1 N#C[C]1[C](N)N[N][C]1CCCNC(=O)[C]1[CH][C]([N][N@@]1[C]1[CH][CH][CH][CH][CH]1)C1CC1 N[C]1N[N][C](CCCNC(=O)[C]2[CH][C]([N]N2[C]3[CH][CH][CH][CH][CH]3)C4CC4)[C]1C#N InChIKey=MENYEMDCCUXAOG-UHFFFAOYSA-N InChI=1S/C20H21N7O/c21-12-15-16(24-25-19(15)22)7-4-10-23-20(28)18-11-17(13-8-9-13)26-27(18)14-5-2-1-3-6-14/h1-3,5-6,11,13H,4,7-10H2,(H,23,28)(H3,22,24,25) InChI=1/C20H21N7O/c21-12-15-16(24-25-19(15)22)7-4-10-23-20(28)18-11-17(13-8-9-13)26-27(18)14-5-2-1-3-6-14/h1-3,5-6,11,13H,4,7-10H2,(H,23,28)(H3,22,24,25)/f/h23,25H,22H2 2341.1421766187 -1225.5446789 1-A 17359.7446 99 363 462 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.53152 -15.65468 -15.64632 -15.61431 -15.59411 -15.59159 -15.57878 -15.56755 -11.36240 -11.35636 -11.28387 -11.28095 -11.27662 -11.27173 -11.26654 -11.25677 -11.25432 -11.23907 -11.23374 -11.23028 -11.22915 -11.22819 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|1.523429|1.508586|1.623077|1.792455|1.817211|1.660644|2.627262|2.217939|2.204546|1.902694|2.433124|1.752748|1.767955|1.810354|2.529856|4.504635|3.789918|3.227064|4.293201|5.161428|8.560964|13.803100|36.858105| |1.576064|1.542394|1.646833|1.827951|1.884296|1.732170|2.644086|2.215141|2.156201|1.868414|2.423030|1.705651|1.693610|1.744397|2.564456|4.699595|3.760141|3.241747|4.281305|5.355192|9.028626|8.808683|14.333197|53.358707| |1.511723|1.471244|1.560677|1.728685|1.795061|1.662408|2.482048|2.051983|1.995595|1.751497|2.284760|1.607951|1.589864|1.647261|2.346653|4.345103|3.369991|2.842824|3.601474|4.307732|6.268409|6.081552|9.120314|26.103835|0.500000| |1.751361|1.706057|1.823449|2.039740|2.117585|1.939684|2.935413|2.484260|2.362454|2.019755|2.639880|1.810462|1.779494|1.823820|2.981233|5.555769|4.411828|3.999199|5.516428|7.805845|14.763270|8.501836|8.496736|19.081890|0.259845|53.358707| |1.387691|1.378602|1.479833|1.621757|1.636545|1.502563|2.378613|1.983154|2.002064|1.755820|2.236942|1.645497|1.674881|1.720006|2.200614|3.890957|3.254356|2.672815|3.371628|3.799273|5.324165|7.623202|13.922773|10.925664|0.195348|7.319531|53.358707| |1.606827|1.625968|1.778945|1.950506|1.917299|1.729936|2.921784|2.529475|2.573936|2.170786|2.716775|1.997119|2.067802|2.058270|2.875840|4.846703|4.613229|3.957045|5.285546|5.878302|7.395896|13.412561|7.633926|7.321192|0.118136|7.168101|8.330695|36.858105| |1.559774|1.594501|1.751076|1.900976|1.842597|1.663096|2.865410|2.472482|2.565855|2.177337|2.699021|2.028546|2.141336|2.100288|2.742103|4.528209|4.433787|3.664111|4.536022|4.703004|5.228974|7.442979|5.373781|5.560759|0.094802|5.467044|6.635121|16.721700|53.358707| |17.715659|8.908412|5.646501|4.960316|5.638832|8.916125|4.922129|3.046625|2.568794|2.641224|4.330441|2.276290|1.979763|1.970676|2.996754|5.699261|3.534776|2.380387|2.078350|1.894488|1.687281|1.535367|1.430509|2.020027|0.039728|2.235808|1.780109|1.495690|1.975809|0.500000| |8.901948|17.719011|8.939863|5.655205|4.945610|5.646967|5.703570|3.381032|2.912277|3.118937|5.269152|2.693262|2.332249|2.235853|3.113771|5.480415|3.758547|2.435153|2.084575|1.867616|1.654180|1.529931|1.408911|1.953290|0.038076|2.147332|1.761898|1.523520|2.044980|0.214518|0.500000| |5.639714|8.892909|17.747356|8.942262|5.647843|4.959006|9.929335|5.205453|4.440473|5.045007|9.483373|4.029259|3.321376|3.080348|4.203632|6.777890|4.957347|2.962398|2.487889|2.135067|1.875266|1.749018|1.587088|2.170268|0.041864|2.386451|1.979778|1.768124|2.393764|0.123973|0.214561|0.500000| |5.639193|4.951453|5.645453|8.941924|17.794023|8.895527|9.708136|6.092006|4.436974|4.199920|6.944547|3.240383|2.676523|2.824425|6.111971|13.646420|5.847345|3.640688|3.220582|2.704312|2.384411|2.124718|1.956531|2.782422|0.054162|3.141764|2.385755|2.032489|2.632221|0.124015|0.107501|0.124466|0.500000| |8.914854|5.647533|4.956871|5.666140|8.942789|17.722008|5.668520|3.596819|2.914063|2.886262|4.684540|2.415647|2.073179|2.133031|3.700162|7.716526|4.110119|2.775620|2.465303|2.216379|1.974976|1.764453|1.650129|2.366634|0.046676|2.651640|2.031731|1.684413|2.189214|0.214809|0.124083|0.107633|0.215015|0.500000| |2.598302|2.805247|3.488686|4.142196|3.554010|2.838976|8.044979|8.730135|17.798300|8.495330|7.946559|6.272616|5.937493|5.918223|6.492703|8.559987|8.695644|4.491282|4.224144|3.160299|2.834722|2.756122|2.405956|3.147540|0.058938|3.421092|2.977184|2.897576|3.969507|0.062996|0.070120|0.100202|0.103669|0.071340|0.500000| |2.640381|3.000362|3.722353|3.905434|3.201724|2.706292|6.724019|4.423184|5.465991|8.908777|10.157255|17.724497|8.637711|8.642036|3.287486|5.148004|4.063527|2.435242|2.267816|1.918821|1.780229|1.740553|1.602311|2.135030|0.041327|2.262029|2.055302|1.798751|2.480866|0.064557|0.077784|0.115222|0.086360|0.066825|0.130668|0.500000| |2.070877|2.319941|2.760217|2.838634|2.417596|2.105222|4.714080|3.499785|4.484329|5.484486|5.851761|8.588697|17.710933|8.586733|2.821506|4.355737|3.775640|2.321262|2.201260|1.881541|1.764813|1.773026|1.622670|2.115390|0.040693|2.210594|2.107841|1.887874|2.673754|0.051849|0.061703|0.085519|0.066133|0.053113|0.124380|0.212855|0.500000| |2.192583|2.441803|2.963794|3.157753|2.669690|2.269590|5.522186|4.487411|6.420214|6.831031|6.510011|8.580754|17.704448|8.599987|3.559861|5.253328|4.918258|2.913369|2.751499|2.276378|2.108479|2.121634|1.902047|2.458112|0.046711|2.590318|2.441367|2.290113|3.263019|0.054341|0.063800|0.090794|0.074043|0.057111|0.196417|0.171517|0.293176|0.500000| |2.177629|2.333291|2.788817|3.152839|2.801965|2.339998|5.561646|4.497311|6.385487|6.840566|6.548291|8.586169|8.599327|17.707001|3.569843|5.518906|4.582398|2.766513|2.756920|2.268685|2.163785|2.170963|1.993986|2.605229|0.050046|2.719034|2.573151|2.268461|3.135099|0.053945|0.059672|0.080755|0.081302|0.059932|0.194977|0.171656|0.170875|0.210751|0.500000| |2.057804|2.225459|2.616079|2.834326|2.514345|2.160836|4.737294|3.503657|4.471315|5.487384|5.877504|8.590242|8.587548|17.711977|2.825982|4.503401|3.616067|2.244377|2.203874|1.877056|1.796920|1.801601|1.678855|2.207316|0.042850|2.289214|2.191288|1.875640|2.601769|0.051494|0.057921|0.076928|0.071158|0.055358|0.123993|0.213021|0.209908|0.170908|0.293108|0.500000| |2.799691|3.009579|3.656732|4.211492|3.684856|3.027635|7.098766|7.702462|7.047247|4.821209|5.922888|3.733942|3.623051|3.367400|9.430597|10.887182|26.100743|8.990231|6.260701|4.345088|3.462656|3.191406|2.646665|3.495500|0.064025|3.993154|3.148008|3.357279|4.544086|0.068051|0.075312|0.103057|0.104556|0.075957|0.206825|0.088856|0.085963|0.117142|0.100504|0.078667|0.500000| |2.480720|2.557983|2.876441|3.184093|3.034708|2.669931|4.713279|4.320251|3.861622|3.067683|4.005212|2.571248|2.531372|2.410265|5.834356|9.027699|12.612536|17.566201|8.827148|6.883670|4.579289|3.919497|3.096797|4.144525|0.074069|5.000480|3.530698|4.018445|5.222602|0.062322|0.065212|0.078688|0.086704|0.069623|0.112171|0.064136|0.062984|0.078843|0.071455|0.059001|0.228885|0.500000| |2.882171|2.858525|3.172952|3.668858|3.712292|3.237135|5.207936|4.712516|3.855494|3.092243|4.205331|2.530211|2.390403|2.350287|7.349638|13.503607|12.585853|17.621833|8.832184|6.859029|4.557289|3.626332|3.006599|4.257290|0.077461|5.349469|3.396815|3.420692|4.270200|0.071811|0.070976|0.082955|0.109326|0.085613|0.106477|0.063873|0.059319|0.072190|0.069852|0.057989|0.182540|0.302572|0.500000| |2.372104|2.342660|2.624829|3.107766|3.176155|2.709948|4.719237|4.428413|4.007894|3.118888|4.013328|2.615281|2.500684|2.571159|6.173410|11.234550|9.509288|8.889126|17.563314|8.838619|6.865729|5.236455|4.218507|5.969302|0.104701|7.697923|4.545218|4.574785|5.329921|0.059510|0.058452|0.069520|0.099290|0.073208|0.119875|0.064665|0.061104|0.075573|0.080011|0.063383|0.154029|0.173823|0.212994|0.500000| |2.134895|2.171112|2.453828|2.802936|2.725346|2.353146|4.357222|4.118706|4.039283|3.107835|3.852237|2.671836|2.674822|2.662369|5.216158|8.269907|9.574542|8.881172|17.541272|8.808245|6.902345|6.239232|4.470434|5.656446|0.096574|6.729153|4.877378|6.409203|7.659690|0.053803|0.055161|0.067081|0.081616|0.062502|0.129189|0.065169|0.065370|0.083704|0.082885|0.064973|0.180076|0.211769|0.173849|0.302574|0.500000| |1.965179|1.967489|2.134759|2.349176|2.343144|2.128183|3.408359|2.970537|2.789502|2.318492|3.015523|2.038126|2.032951|1.995222|3.717784|6.449951|6.322740|6.929792|8.823872|17.521392|8.993779|6.615843|4.673692|6.248860|0.104512|8.165998|4.873406|6.073710|6.906513|0.050676|0.050769|0.057906|0.068621|0.057589|0.082914|0.051480|0.051392|0.062128|0.059851|0.050073|0.117987|0.208474|0.171421|0.173436|0.210072|0.500000| |2.136536|2.083850|2.235958|2.511482|2.602565|2.371936|3.564825|3.073848|2.777147|2.321364|3.086262|2.012434|1.953530|1.957674|4.005058|7.559764|6.267951|6.844201|8.811870|17.579587|9.066736|5.515351|4.437374|6.764079|0.116307|10.279373|4.582561|4.479031|5.079039|0.055128|0.053083|0.059241|0.077959|0.065395|0.080309|0.051213|0.049241|0.058580|0.058830|0.049386|0.109198|0.169568|0.204337|0.212608|0.173068|0.302338|0.500000| |1.353387|1.353749|1.457308|1.588384|1.587758|1.456389|2.340942|1.953396|1.993822|1.751084|2.216535|1.652902|1.701729|1.735086|2.145946|3.740918|3.206014|2.609599|3.241765|3.581090|4.758883|7.068029|9.526531|8.059034|0.144127|6.118038|25.991918|6.752575|7.703166|0.035409|0.035427|0.040038|0.046939|0.039974|0.060943|0.042054|0.043828|0.050895|0.052894|0.045091|0.064221|0.071435|0.066864|0.087333|0.098269|0.096708|0.086902|0.500000| |1.317879|1.304352|1.390269|1.516328|1.537594|1.423607|2.203607|1.816455|1.823502|1.616665|2.075522|1.520016|1.541759|1.583440|2.007602|3.580071|2.937989|2.406242|2.954607|3.359532|4.540528|5.801953|9.446368|9.889701|0.200007|6.613796|25.998497|4.777001|5.429284|0.034674|0.034113|0.037894|0.045637|0.039469|0.054755|0.039011|0.039820|0.045573|0.048008|0.041421|0.057897|0.065079|0.063416|0.081729|0.085282|0.088684|0.085398|0.319261|0.500000| 1224.027967 -7544.974810 2920.403727 -166.143950 -3566.687066 2341.142345 -1225.544721 2.001239 40C3140000000003 442039953B8027B4 43A4FA49FF5AB4A0 420ECE2BCBFFFFFC B7C5C72F9A248A04 43D1100B9D4DC631