Version2.0 2020-07-31T14:46:28Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 13-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCn1c2c(cnc(c2nc1c3c(non3)N)c4ccccc4)OCCC[NH3+] C40952852 RHF 6-31G(d) (6D,7F) CCn1c2c(cnc(c2nc1c3c(non3)N)c4ccccc4)OCCC[NH3+] C01[X(C19H22N7O2)] 144 C1 464 CCn1c(nc2c1c(OCCC[NH3+])cnc2c1ccccc1)c1nonc1N CCn1c(nc2c1c(OCCC[NH3+])cnc2c1ccccc1)c1nonc1N CCn1c(nc2c(ncc(OCCC[NH3+])c12)c3ccccc3)c4nonc4N InChIKey=OAYXVYXQZWJEBE-UHFFFAOYSA-O InChI=1S/C19H21N7O2/c1-2-26-17-13(27-10-6-9-20)11-22-14(12-7-4-3-5-8-12)15(17)23-19(26)16-18(21)25-28-24-16/h3-5,7-8,11H,2,6,9-10,20H2,1H3,(H2,21,25)/p+1 InChI=1/C19H21N7O2/c1-2-26-17-13(27-10-6-9-20)11-22-14(12-7-4-3-5-8-12)15(17)23-19(26)16-18(21)25-28-24-16/h3-5,7-8,11H,2,6,9-10,20H2,1H3,(H2,21,25)/p+1/fC19H22N7O2/h20H,21H2/q+1 CCn1c2c(cnc(c2nc1c3c(non3)N)c4ccccc4)OCCC[NH3+] C01[X(C19H22N7O2)] 144 C01 464 CCn1c(nc2c1c(OCCC[NH3+])cnc2c1ccccc1)c1nonc1N CCN1[C]([N][C]2[C]1[C]([CH][N][C]2[C]1[CH][CH][CH][CH][CH]1)OCCC[NH3])[C]1[N]O[N][C]1N CCN1[C]([N][C]2[C]([N][CH][C](OCCC[NH3])[C]12)[C]3[CH][CH][CH][CH][CH]3)[C]4[N]O[N][C]4N InChIKey=FYSJBCDTJAAPJR-UHFFFAOYSA-N InChI=1S/C19H22N7O2/c1-2-26-17-13(27-10-6-9-20)11-22-14(12-7-4-3-5-8-12)15(17)23-19(26)16-18(21)25-28-24-16/h3-5,7-8,11H,2,6,9-10H2,1,20H3,(H2,21,25) InChI=1/C19H22N7O2/c1-2-26-17-13(27-10-6-9-20)11-22-14(12-7-4-3-5-8-12)15(17)23-19(26)16-18(21)25-28-24-16/h3-5,7-8,11H,2,6,9-10H2,1,20H3,(H2,21,25)/f/h21H2 2553.9641855065 -1262.8583976 1-A 13704.0326 100 364 464 |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| -20.74493 -20.71471 -15.90925 -15.72835 -15.71700 -15.68125 -15.64239 -15.63903 -15.63520 -11.49197 -11.43308 -11.41179 -11.41139 -11.39765 -11.38984 -11.37015 -11.36993 -11.35904 -11.35623 -11.34994 -11.34079 -11.30480 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 9431.4188 15464.5582 24431.2199 0.99989 -0.01501 -0.00066 0.01501 0.99989 0.00003 0.00066 -0.00004 1.00000 1 0.00918 0.00560 0.00355 0.19135 0.11670 0.07387 24.41 49.23 64.10 65.36 68.61 83.10 97.57 109.09 136.58 142.16 177.13 195.31 220.98 263.64 298.11 305.37 318.46 330.08 354.78 359.30 397.89 428.98 461.19 483.29 512.89 559.61 592.41 632.71 648.89 656.28 671.75 695.12 723.16 780.02 806.58 879.50 913.31 940.91 948.69 954.92 975.11 1030.74 1060.26 1098.16 1113.62 1127.58 1143.24 1157.05 1193.87 1194.30 1223.51 1229.86 1256.18 1290.39 1335.94 1366.47 1382.83 1441.54 1448.61 1477.14 1495.55 1498.82 1520.67 1526.08 1569.74 1596.48 1617.53 1622.18 1629.36 1636.63 1643.71 1700.59 1708.69 1741.31 1752.58 1755.53 1781.61 1793.37 1848.60 1857.69 1863.31 1875.12 1879.14 1916.85 1940.88 1986.56 2016.88 2044.13 2078.20 2087.57 2092.66 2112.92 2119.39 2127.64 2174.88 2200.60 2218.73 2238.75 2254.94 2262.34 2299.83 2322.90 2353.87 2358.99 2360.15 2366.67 2372.58 2385.25 2396.82 2419.65 2424.46 2427.41 2430.41 2530.35 2549.65 2576.24 2594.38 2604.40 2613.18 2630.02 2630.82 2727.98 4611.58 4623.61 4635.83 4669.16 4709.04 4709.94 4723.72 4749.61 4767.19 4816.05 4837.20 4840.26 4853.29 4873.60 4874.41 4899.85 4903.72 5212.61 5360.18 5360.23 5473.92 5641.10 0.442100 0.465964 0.466908 0.385719 -1262.416298 -1262.392434 -1262.391490 -1262.472679 2.723092D-04 MUNgauss RevisionA2.0 retrievium 31-Jul-2020 DUDE CCn1c2c(cnc(c2nc1c3c(non3)N)c4ccccc4)OCCC[NH3+] C40952852 RHF 6-31G(d) (6D,10F) C1 380.183498 |X|Y|Z| 70.568871 91.929399 16.495255 47.476156 20 6 7 8 14 5 1 |36.858105| |12.507998|36.858105| |7.658919|12.999353|53.358707| |5.658768|7.500938|18.885169|36.858105| |4.955841|5.898518|10.158373|13.602280|36.858105| |3.711205|4.173816|7.025986|8.125230|13.912720|36.858105| |3.236307|3.632023|6.357469|6.960850|7.955351|14.246212|53.358707| |3.372029|3.873157|7.301259|7.848153|6.821181|8.258164|19.818118|36.858105| |4.282098|5.232682|11.734197|13.734038|7.904223|7.107721|11.089790|13.498322|36.858105| |4.274473|5.238802|11.656585|8.475056|5.343191|4.718584|7.092160|7.538746|13.893808|53.358707| |5.583357|7.479930|18.967082|8.761913|5.344175|4.303458|5.874236|5.433950|8.991915|20.137572|36.858105| |4.997821|6.088054|10.281084|5.288442|3.835994|3.235933|4.432013|3.920009|5.405195|10.854302|13.006706|36.858105| |3.653467|4.168488|6.708397|4.000351|3.092220|2.754551|3.902411|3.470129|4.398118|8.674498|7.311498|13.158420|36.858105| |3.412648|3.736494|5.503548|3.295135|2.661513|2.374394|3.305045|2.832310|3.454630|6.165473|5.273931|8.668286|14.900266|53.358707| |4.105220|4.426447|6.041813|3.436240|2.787028|2.419703|3.273180|2.743079|3.397356|5.816976|5.418196|9.108413|9.030737|19.116599|73.516695| |5.533739|6.325768|8.595326|4.416448|3.425043|2.863849|3.807342|3.208198|4.185757|7.263853|7.808098|14.932450|8.672183|11.743608|25.738444|53.358707| |3.053530|3.465151|5.741844|3.737893|2.942942|2.726207|4.010573|3.660619|4.418929|8.735277|6.031244|7.565546|14.018737|11.076456|9.866830|7.387024|53.358707| |2.752111|3.076045|5.452089|4.997084|4.453169|5.218445|10.815095|12.815073|7.463119|8.288687|4.376083|3.467690|3.304840|3.685467|4.506283|3.873499|5.048943|36.858105| |2.412856|2.602132|4.381522|3.912919|3.751857|4.562181|9.060388|7.664806|5.104116|5.902147|3.403536|2.827568|2.729741|3.150060|3.879399|3.275760|4.115278|13.680339|36.858105| |2.087167|2.231706|3.652467|3.101446|2.958687|3.436889|6.147301|5.063731|3.877942|4.853578|2.883674|2.507773|2.504812|2.934825|3.565495|2.939787|3.853110|7.906430|13.778017|36.858105| |2.005609|2.168212|3.541340|2.912525|2.698123|3.010370|5.181344|4.459246|3.662034|4.863985|2.878886|2.567655|2.649209|3.091469|3.677622|2.986409|4.223911|6.838205|7.937862|13.739919|36.858105| |2.184932|2.416922|4.032893|3.281288|2.923758|3.175983|5.452650|5.037153|4.291042|5.950975|3.392615|3.012660|3.158802|3.586586|4.191519|3.412525|5.243670|7.906016|6.882796|7.948386|13.758271|36.858105| |2.570039|2.912547|5.095038|4.298333|3.682682|3.998866|7.186008|7.579040|6.189054|8.329786|4.353827|3.627960|3.657721|4.008980|4.736040|3.978526|5.983849|13.687006|7.940335|6.878727|7.933607|13.753473|36.858105| |5.500730|6.249323|8.574991|7.987461|13.935807|7.838043|7.077545|4.579662|5.218237|5.602391|4.428774|3.436811|2.769760|3.357090|4.720358|4.424245|3.506163|3.374796|2.971449|2.448183|2.260641|2.421529|2.924971|73.516695| |4.152010|4.372335|5.878298|5.215536|8.029482|6.734798|6.224615|3.819999|3.983339|4.401095|3.360933|2.748751|2.307229|2.845476|3.962466|3.585622|2.970218|2.965825|2.728304|2.279828|2.082890|2.181492|2.564404|24.358490|36.858105| |4.116559|4.135209|5.071991|4.052057|5.244489|4.407976|4.584022|2.985028|3.186026|3.742243|2.947773|2.523881|2.127778|2.686075|3.805522|3.410362|2.699949|2.427573|2.249867|1.934937|1.797042|1.882446|2.168736|14.534853|12.480841|36.858105| |3.136871|3.108743|3.928668|3.135568|3.908335|3.614367|3.934330|2.542434|2.617456|3.116114|2.400252|2.103302|1.822207|2.320991|3.251161|2.842537|2.343168|2.138270|2.031997|1.774453|1.643023|1.696748|1.917597|9.164742|7.564605|12.513382|36.858105| |2.901696|2.820302|3.463258|2.652881|3.118036|2.855467|3.239203|2.158427|2.249942|2.759862|2.152177|1.938347|1.691807|2.188335|3.089615|2.669860|2.161004|1.854348|1.763249|1.564782|1.465780|1.515996|1.694375|7.029974|4.945273|7.657473|12.567199|53.358707| |2.898570|2.877600|3.480703|2.628011|3.040484|2.748981|3.139221|2.114543|2.224358|2.750756|2.161572|1.959187|1.708479|2.217324|3.142273|2.713426|2.175026|1.819747|1.715717|1.527492|1.442119|1.501419|1.679056|6.847953|4.606684|7.020991|9.040102|25.636424|0.500000| |2.522696|2.456078|3.068296|2.358153|2.743593|2.580257|2.980089|1.984405|2.041660|2.515143|1.941543|1.761116|1.555667|2.017725|2.829203|2.419185|2.000837|1.728514|1.660179|1.484620|1.389991|1.428641|1.582972|5.943980|4.127237|5.634109|9.017485|25.631554|0.324656|0.500000| |3.076811|2.888335|3.492419|2.632582|3.042210|2.748884|3.139491|2.115685|2.227873|2.758781|2.170015|1.969457|1.713600|2.228572|3.169306|2.739740|2.173635|1.820405|1.730749|1.538071|1.442288|1.491956|1.666030|6.849280|4.606480|7.022246|9.040188|25.636283|0.325040|0.324646|0.500000| |17.545353|8.872211|7.595086|4.420807|4.107478|3.196853|3.801415|2.861171|3.486804|4.743851|4.375315|4.157313|3.196305|4.209580|6.693728|6.524857|3.663446|2.392370|2.129983|1.869400|1.803894|1.952549|2.257289|8.483731|3.847454|4.099323|3.164805|4.142331|0.085538|0.073043|0.091244|0.500000| |17.565124|8.806420|9.411698|5.953779|5.664109|4.183617|4.806464|3.564251|4.399890|5.620780|5.016777|4.254773|3.249431|4.072935|6.113535|5.999943|3.840910|2.856480|2.540286|2.170056|2.048469|2.200697|2.592103|11.612012|4.891450|4.739745|3.529154|4.318525|0.085869|0.076093|0.094155|0.300270|0.500000| |17.599666|8.814039|9.358969|5.048386|4.242971|3.346911|4.142329|3.260046|4.145130|5.975470|5.804536|5.638024|4.085359|5.272276|8.513668|8.927380|4.512534|2.732890|2.400824|2.096970|2.029648|2.215141|2.586003|7.789274|3.456823|3.371788|2.692662|3.422635|0.069463|0.061895|0.074015|0.301936|0.300534|0.500000| |8.826419|17.668572|12.611386|7.110454|6.451831|4.426622|5.013830|3.758009|4.824567|6.132373|5.764087|4.702565|3.487909|4.297156|6.441306|6.495225|4.116561|2.958884|2.527441|2.163663|2.088904|2.310731|2.772799|13.804106|5.216170|5.030556|3.597827|4.386686|0.092743|0.076603|0.090348|0.212739|0.210627|0.173117|0.500000| |8.857303|17.692848|12.548891|5.726460|4.566211|3.480609|4.287392|3.417606|4.511486|6.619473|7.077874|6.814061|4.585290|5.771604|9.424910|10.785965|4.977037|2.829451|2.395989|2.095583|2.072518|2.331078|2.770570|8.393248|3.577447|3.480075|2.728061|3.460747|0.073015|0.062245|0.072217|0.213161|0.173325|0.212210|0.303739|0.500000| |3.281263|3.567503|5.590493|5.703259|8.940674|17.740165|12.747611|5.889910|5.078012|5.073518|3.483074|2.751735|2.386672|2.857191|3.814998|3.397410|3.217257|4.300451|4.041474|3.152412|2.739241|2.814862|3.393122|12.458281|7.466655|4.680984|4.020609|4.171313|0.080708|0.077586|0.080636|0.080984|0.103418|0.082042|0.107157|0.084154|0.500000| |3.103186|3.522989|6.126873|4.170356|3.231458|3.040647|4.602946|4.383458|5.292893|11.120999|6.580366|6.991842|9.511085|8.197854|8.276848|6.653118|26.016810|4.557365|3.584996|3.310882|3.644169|4.670337|5.571078|4.883908|2.317851|2.068740|1.792367|2.225338|0.045472|0.042043|0.045566|0.074848|0.081389|0.092716|0.085905|0.099625|0.072219|0.500000| |2.690195|2.966906|4.730673|3.141501|2.561798|2.408948|3.543681|3.158351|3.643044|6.647817|4.623798|5.678998|9.525697|10.200455|8.850118|6.196229|26.017347|3.286302|2.774897|2.671901|2.970206|3.619373|3.896821|4.045694|1.963282|1.800929|1.582030|1.999531|0.041037|0.037986|0.041097|0.067013|0.069547|0.081375|0.072947|0.086933|0.058950|0.313673|0.500000| |2.436068|2.583118|4.281457|3.895021|3.938238|5.033179|10.027620|7.134753|4.793065|5.343718|3.203149|2.651431|2.509369|2.937419|3.682016|3.128280|3.675804|8.928407|17.751488|8.924077|5.647016|4.959806|5.652978|5.559173|2.934363|2.384380|2.169154|2.533038|0.049852|0.048756|0.050696|0.059834|0.072609|0.066753|0.070361|0.065171|0.127809|0.087135|0.068994|0.500000| |1.920487|2.023477|3.241015|2.725622|2.660801|3.092741|5.320160|4.126804|3.270352|4.101306|2.517581|2.221910|2.216318|2.643209|3.236498|2.651875|3.355858|5.634486|8.937129|17.719919|8.908951|5.649239|4.955179|4.000289|2.135393|1.827357|1.698773|2.045194|0.040584|0.039842|0.041040|0.048190|0.055752|0.053569|0.054761|0.052796|0.081117|0.078413|0.065425|0.215411|0.500000| |1.810671|1.940929|3.105385|2.505010|2.341746|2.580237|4.283480|3.562670|3.044989|4.112302|2.511833|2.296910|2.400366|2.854085|3.388784|2.713240|3.815054|4.934031|5.645899|8.906731|17.718918|8.913659|5.643546|3.564502|1.866561|1.632733|1.506810|1.844946|0.037076|0.035873|0.037079|0.045672|0.051195|0.051041|0.052035|0.051952|0.066348|0.089095|0.076231|0.124154|0.214673|0.500000| |2.060415|2.284207|3.745959|2.950079|2.616356|2.771119|4.561936|4.101861|3.730743|5.406185|3.186066|2.937792|3.185567|3.650628|4.193185|3.347624|5.441261|5.634858|4.957245|5.648387|8.914493|17.718076|8.931276|3.935929|1.997040|1.750820|1.582561|1.943937|0.039483|0.037443|0.039080|0.051583|0.056947|0.058291|0.060547|0.062239|0.068878|0.131038|0.107225|0.107643|0.124130|0.214794|0.500000| |2.741659|3.201962|5.705838|4.639731|3.788352|3.906349|6.618989|6.976561|6.737626|10.099155|5.112317|4.244516|4.319052|4.580101|5.336596|4.508992|7.275465|8.896031|5.644383|4.958257|5.654371|8.947410|17.757617|5.379081|2.598133|2.217919|1.938707|2.344937|0.047785|0.044492|0.047084|0.066707|0.075280|0.076652|0.083972|0.086020|0.091046|0.192118|0.125930|0.124193|0.107617|0.124337|0.216345|0.500000| |3.495274|3.826807|5.293925|4.755816|7.103307|6.805292|6.377974|3.806389|3.817426|4.196734|3.130808|2.574096|2.198459|2.705107|3.719540|3.323541|2.872536|2.990165|2.760189|2.312163|2.112777|2.209727|2.590138|16.556416|17.542434|8.813855|6.880352|6.224251|0.121587|0.109907|0.113300|0.090755|0.109099|0.083006|0.126349|0.090132|0.227911|0.062356|0.052873|0.082319|0.060178|0.052611|0.056183|0.072713|0.500000| |3.849136|3.851102|5.335325|4.782821|7.124398|6.807170|6.382621|3.813724|3.835735|4.226341|3.157219|2.598239|2.209478|2.726256|3.766652|3.374552|2.868246|2.993553|2.830084|2.352868|2.113556|2.177569|2.539343|16.558256|17.540836|8.810817|6.882450|6.223673|0.113294|0.109915|0.121533|0.098205|0.129684|0.091822|0.119940|0.088465|0.226536|0.062600|0.053000|0.086671|0.061836|0.052624|0.054951|0.070120|0.300702|0.500000| |4.768937|4.421998|5.223480|4.019523|4.950550|4.061342|4.329780|2.888850|3.146155|3.766454|3.020605|2.615113|2.186102|2.779722|3.987606|3.591702|2.739900|2.361772|2.190642|1.890284|1.758879|1.842260|2.117411|13.311946|8.923158|17.549330|8.839519|9.509594|0.173792|0.144531|0.208992|0.134931|0.159255|0.106321|0.144851|0.101956|0.115690|0.058098|0.050828|0.064382|0.049641|0.044466|0.047682|0.060200|0.173944|0.212927|0.500000| |4.138547|4.381289|5.181542|4.001795|4.941952|4.061018|4.328412|2.885403|3.135263|3.744359|2.996172|2.589408|2.174678|2.756359|3.930243|3.528728|2.742848|2.359991|2.157878|1.869083|1.758404|1.861434|2.146303|13.300849|8.923597|17.547773|8.841692|9.513570|0.209055|0.144565|0.173900|0.117251|0.124991|0.093225|0.156333|0.104435|0.115896|0.057888|0.050703|0.062546|0.048775|0.044458|0.048474|0.061802|0.213170|0.173912|0.301627|0.500000| |2.801815|2.866327|3.697624|2.985856|3.721707|3.562458|3.914730|2.506064|2.537025|3.009192|2.289192|2.005394|1.753918|2.228270|3.093611|2.687443|2.276525|2.123599|2.023727|1.773045|1.643094|1.694509|1.908950|8.337319|6.775155|8.738079|17.631683|12.402595|0.219298|0.221132|0.179524|0.077838|0.085696|0.067658|0.092247|0.070867|0.112398|0.048423|0.042752|0.059926|0.047205|0.041913|0.043937|0.053539|0.201522|0.167491|0.172397|0.210286|0.500000| |2.975644|2.877471|3.712443|2.992807|3.724711|3.561942|3.915054|2.507955|2.542464|3.020331|2.299849|2.017152|1.759791|2.240470|3.121289|2.714883|2.274660|2.124619|2.050490|1.790955|1.643305|1.679784|1.888258|8.338610|6.773233|8.738364|17.631762|12.402816|0.179526|0.221163|0.219274|0.082427|0.094691|0.072208|0.089695|0.070072|0.112182|0.048542|0.042824|0.061531|0.047984|0.041916|0.043339|0.052478|0.167318|0.201526|0.210269|0.172421|0.300686|0.500000| 1261.279223 -8040.392462 3131.553382 -169.262936 -3816.822793 2553.964369 -1262.858424 2.001252 409F20000000000D 441E9E4AE88BC849 43A37F8CAD8FC824 415187C3FFFFFFFE BC0A90351FFFFFFF 43342ACE823D4F03