Version2.1 2020-08-16T18:20:28Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(nc([nH+]1)C)N2CCN(CC2)C(=O)c3cc(nc4c3c(=O)[nH]n4C)C C67313926 RHF 6-31G(d) (6D,7F) Cc1cc(nc([nH+]1)C)N2CCN(CC2)C(=O)c3cc(nc4c3c(=O)[nH]n4C)C C01[X(C19H24N7O2)] 150 C1 468 Cc1[nH+]c(C)nc(c1)N1CCN(CC1)C(=O)c1cc(C)nc2c1c(=O)[nH]n2C Cc1[nH+]c(C)nc(c1)N1CCN(CC1)C(=O)c1cc(C)nc2c1c(=O)[nH]n2C CN1NC(=O)c2c1nc(C)cc2C(=O)N3CCN(CC3)c4cc(C)[nH+]c(C)n4 InChIKey=LCDXNSVOURXQRZ-UHFFFAOYSA-O InChI=1S/C19H23N7O2/c1-11-9-14(16-17(21-11)24(4)23-18(16)27)19(28)26-7-5-25(6-8-26)15-10-12(2)20-13(3)22-15/h9-10H,5-8H2,1-4H3,(H,23,27)/p+1 InChI=1/C19H23N7O2/c1-11-9-14(16-17(21-11)24(4)23-18(16)27)19(28)26-7-5-25(6-8-26)15-10-12(2)20-13(3)22-15/h9-10H,5-8H2,1-4H3,(H,23,27)/p+1/fC19H24N7O2/h20,23H/q+1 Cc1cc(nc([nH+]1)C)N2CCN(CC2)C(=O)c3cc(nc4c3c(=O)[nH]n4C)C C01[X(C19H24N7O2)] 150 C01 468 Cc1[nH+]c(C)nc(c1)N1CCN(CC1)C(=O)c1cc(C)nc2c1c(=O)[nH]n2C CC1=[CH][C]([N][C](N1)C)[N@@]1CCN(CC1)C(=O)[C]1[CH][C]([N][C]2[C]1C(=O)NN2C)C C[C]1[CH][C]([C]2[C]([N]1)N(C)NC2=O)C(=O)N3CCN(CC3)[C]4[N][C](C)NC(=C4)C InChIKey=RYTMIYDLPWCQOW-UHFFFAOYSA-N InChI=1S/C19H24N7O2/c1-11-9-14(16-17(21-11)24(4)23-18(16)27)19(28)26-7-5-25(6-8-26)15-10-12(2)20-13(3)22-15/h9-10H,5-8H2,1-4H3,(H,20,22)(H,23,27) InChI=1/C19H24N7O2/c1-11-9-14(16-17(21-11)24(4)23-18(16)27)19(28)26-7-5-25(6-8-26)15-10-12(2)20-13(3)22-15/h9-10H,5-8H2,1-4H3,(H,20,22)(H,23,27)/f/h20,23H 2621.5984502316 -1264.1923912 1-A 14687.0462 101 367 468 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.61735 -20.61467 -15.79108 -15.75044 -15.70965 -15.70350 -15.69943 -15.68851 -15.64463 -11.50364 -11.50019 -11.47258 -11.44882 -11.44174 -11.40239 -11.38648 -11.38553 -11.38004 -11.37968 -11.37962 -11.37463 -11.37114 -11.36812 -11.36123 -11.33060 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|2.136112|2.384251|2.853172|3.107234|3.642511|2.296001|2.977007|0.054631|2.013257|5.241764|3.913316|3.992899|7.083129|5.120092|4.904550|5.855374|8.521519|7.241940|5.023599|4.621692|7.267439|8.321367|13.036250|36.858105| |2.337815|2.665462|3.243541|3.631996|4.211719|2.602793|3.333454|0.060516|2.256268|6.314640|4.766736|4.517174|7.655101|5.473989|5.858231|5.755176|8.503464|5.907372|4.189006|3.719094|5.501192|5.497467|7.863527|15.824544|73.516695| |1.950835|2.124364|2.479691|2.614851|3.115484|2.014792|2.653027|0.049325|1.788000|4.201781|3.077766|3.101454|5.187221|3.863454|3.789926|4.223004|6.550246|5.271709|4.229807|4.319041|7.458681|8.622464|8.511620|13.879858|14.799127|53.358707| |1.995916|2.153901|2.501616|2.592533|3.081922|2.010671|2.673575|0.049827|1.780021|4.087232|2.927622|2.858184|4.636007|3.552362|3.664343|3.604786|5.653260|4.248902|3.519707|3.594056|6.021193|6.189484|6.099442|9.338904|13.136160|25.982797|0.500000| |1.818893|1.954627|2.257517|2.347607|2.812744|1.838899|2.439592|0.045656|1.641488|3.715256|2.701293|2.817936|4.755589|3.586157|3.335725|3.951216|6.140696|5.342427|4.716219|5.383925|10.924303|13.833317|8.384653|8.283125|9.834786|18.411570|0.259127|53.358707| |1.606438|1.707933|1.932807|2.000279|2.446127|1.621641|2.155097|0.040739|1.469044|3.093751|2.275051|2.362862|3.823753|2.825544|2.666209|3.171569|5.182264|4.033922|3.819546|4.517604|8.810132|7.789572|5.406057|5.383280|7.307862|10.763151|0.187893|17.804616|36.858105| |1.556009|1.667002|1.879258|1.971892|2.440575|1.615044|2.126921|0.040234|1.474241|3.053912|2.280770|2.634919|4.363697|3.122622|2.568845|3.791491|6.256181|5.025197|7.530904|12.665744|10.806307|5.291001|4.526821|3.391800|5.111078|4.467790|0.079360|5.432653|3.677923|36.858105| |17.556848|8.929469|5.911947|4.309482|5.525409|4.739777|9.491773|0.201899|3.802430|4.652724|2.781274|2.479704|3.236911|2.716783|3.153701|2.038888|3.324818|1.914748|1.768517|1.637064|2.203629|1.729383|1.888838|1.958218|3.763439|2.442275|0.050649|2.303551|1.504464|1.501228|0.500000| |17.557413|8.930409|5.916691|4.314694|5.533934|4.746531|9.492541|0.201843|3.808076|4.657875|2.793384|2.406768|3.149410|2.616194|3.157730|2.001766|3.273969|1.886465|1.719376|1.600349|2.184759|1.737275|1.898856|2.020309|3.941876|2.537283|0.053361|2.353987|1.540963|1.455452|0.300823|0.500000| |17.640957|8.922685|7.186078|4.668929|5.413787|4.238194|7.750011|0.146085|3.298643|5.175369|2.962424|2.610197|3.523819|3.067121|3.722341|2.211257|3.540909|2.112307|1.927305|1.794817|2.449565|1.947621|2.126614|2.239933|4.322852|2.801466|0.058805|2.623989|1.693812|1.625047|0.301014|0.301040|0.500000| |6.972015|9.148808|17.856609|8.649785|7.652396|5.046447|7.863137|0.128481|3.613634|9.445749|4.516802|3.792655|5.203221|4.916547|7.046682|3.062227|4.722326|2.854902|2.500693|2.259298|3.070382|2.506711|2.860537|3.048207|6.082945|3.628401|0.075244|3.319111|2.065222|1.979308|0.151916|0.152292|0.218968|0.500000| |3.799071|4.724030|4.076460|4.436168|8.309549|8.934070|9.474668|0.201321|17.558812|4.850782|3.413903|2.816915|3.302500|2.464485|2.843536|2.107336|3.627135|1.864442|1.685730|1.524770|2.036707|1.615509|1.813616|1.915700|3.819312|2.341429|0.047931|2.142700|1.418038|1.387684|0.101116|0.107585|0.088558|0.092619|0.500000| |3.803971|4.728776|4.072981|4.425094|8.275350|8.927020|9.514059|0.202902|17.560383|4.836736|3.385337|2.930257|3.397902|2.543926|2.836222|2.147289|3.690709|1.888968|1.729594|1.554481|2.049507|1.607152|1.802404|1.860021|3.651248|2.263426|0.045885|2.102011|1.387944|1.425533|0.107563|0.101470|0.088604|0.092472|0.300834|0.500000| |3.309433|4.253268|4.045475|4.923393|10.328488|9.000740|7.804854|0.146763|17.667379|5.583876|4.215878|3.467703|3.844230|2.772669|3.120940|2.421204|4.219320|2.077017|1.869763|1.661777|2.191311|1.735645|1.977297|2.061704|4.120849|2.474917|0.049938|2.265890|1.491232|1.507025|0.088849|0.088915|0.080179|0.091865|0.300012|0.299858|0.500000| |2.812714|3.526021|4.403700|6.175160|7.569904|4.083986|4.691396|0.081745|3.451645|12.495841|17.586252|8.873469|9.625511|5.904519|7.140069|5.521509|9.003871|4.175548|3.269577|2.736768|3.650628|3.115593|4.006538|4.480084|10.392833|4.694289|0.091216|3.973679|2.450094|2.286879|0.070760|0.073246|0.076854|0.113989|0.087552|0.083248|0.103557|0.500000| |3.034818|3.975254|4.780438|7.479415|11.474248|5.507651|5.682144|0.097192|4.661724|12.375379|17.743228|8.842336|7.693719|4.952451|5.656948|4.352720|7.420982|3.344827|2.807466|2.366130|3.087931|2.525283|3.086284|3.238366|6.829417|3.604682|0.070703|3.202428|2.027408|2.049679|0.077857|0.078153|0.079907|0.114171|0.110716|0.109667|0.148500|0.300392|0.500000| |2.328354|2.810445|3.328448|4.308741|5.677703|3.288881|3.818328|0.068628|2.965375|7.655440|8.892626|17.691261|12.546022|5.702961|4.960143|7.724410|14.978819|4.793466|3.923703|3.066224|3.820480|3.087143|3.943203|3.781800|7.494674|4.055729|0.075687|3.690947|2.316836|2.599035|0.061173|0.059887|0.063656|0.087520|0.073356|0.075618|0.091063|0.214912|0.211221|0.500000| |2.716818|3.356270|4.064951|5.384786|6.857990|3.879592|4.507052|0.079508|3.349721|9.472088|8.856377|17.524585|12.436199|6.997953|5.784681|6.114488|9.902529|4.302077|3.701383|2.931939|3.624626|2.873050|3.556786|3.360921|6.537836|3.690634|0.070098|3.441875|2.148817|2.535184|0.072153|0.067892|0.074043|0.105314|0.080047|0.087138|0.100395|0.173779|0.214243|0.301270|0.500000| |2.709176|3.100094|3.946828|4.280670|4.638321|2.846050|3.726362|0.066750|2.387141|7.666898|4.977535|5.673554|12.429287|17.669016|8.922828|7.210882|8.834372|7.638732|5.789625|4.637799|6.018699|5.160974|6.896423|5.943416|10.314150|6.091350|0.112231|5.836310|3.241709|3.567226|0.069700|0.067640|0.080045|0.121642|0.060884|0.062281|0.066920|0.132666|0.109125|0.127771|0.142598|0.500000| |3.056512|3.626933|4.698932|5.294585|5.650763|3.393919|4.382213|0.077217|2.787410|9.381787|5.753077|6.992523|12.496552|17.516525|8.853556|6.004001|8.120078|5.200905|4.463028|3.580019|4.464200|3.566903|4.401000|4.001516|7.417023|4.374583|0.083237|4.196817|2.505811|3.001446|0.080079|0.074167|0.088421|0.138377|0.068991|0.073558|0.078006|0.134494|0.128576|0.143281|0.206084|0.302488|0.500000| |4.084744|4.963653|7.541534|7.298035|6.552847|3.941701|5.387040|0.092020|3.036785|12.297089|5.633718|4.965113|7.705510|8.920629|17.702955|4.260696|6.138017|3.995213|3.321276|2.916823|3.964267|3.342452|4.017458|4.269102|8.603454|4.773113|0.096588|4.308686|2.554324|2.450235|0.098894|0.098224|0.123933|0.273529|0.077353|0.077579|0.081880|0.144516|0.126443|0.109165|0.130194|0.214514|0.218356|0.500000| |3.218305|3.888900|5.304643|6.159346|6.153998|3.589938|4.616824|0.080281|2.890487|12.483687|7.062846|5.799872|9.438153|8.859236|17.638990|5.320082|7.518074|4.824672|3.675346|3.169621|4.398680|3.932239|5.127723|6.135477|14.635275|6.176749|0.123246|5.119708|2.952756|2.568069|0.078737|0.081935|0.093657|0.160181|0.074734|0.072177|0.080756|0.214673|0.144497|0.130270|0.133586|0.217202|0.174001|0.300990|0.500000| |1.811231|2.005080|2.312504|2.532071|3.121530|2.005371|2.576733|0.048000|1.814692|4.089354|3.181344|4.056291|7.212889|4.614391|3.418347|7.053124|11.219900|8.928306|17.758387|8.868268|7.736370|5.092214|5.696424|4.029782|6.329609|4.682887|0.082125|5.072724|3.161397|6.984101|0.048419|0.046525|0.051917|0.066544|0.046621|0.048461|0.052244|0.086564|0.077477|0.111907|0.107587|0.140591|0.122360|0.085977|0.092188|0.500000| |1.594584|1.681470|1.891012|1.935569|2.369105|1.582038|2.116665|0.040145|1.433766|2.956092|2.149565|2.187094|3.474863|2.606884|2.533044|2.798760|4.586697|3.410508|3.197656|3.651667|6.616353|5.727320|4.436718|4.752980|6.811171|9.639451|0.195733|12.494105|17.619707|3.085909|0.041356|0.042750|0.046842|0.056297|0.038675|0.037596|0.040246|0.064435|0.053578|0.059295|0.055485|0.082106|0.064602|0.068314|0.078328|0.075453|0.500000| |1.536541|1.643212|1.852139|1.940676|2.400701|1.589394|2.094726|0.039646|1.451211|3.006414|2.258673|2.353855|3.759324|2.691976|2.539157|3.183034|5.356113|3.959577|3.732819|4.297250|7.847076|6.752440|5.148050|5.161783|7.167622|9.660963|0.164988|12.280898|17.558258|3.536824|0.040042|0.041069|0.044630|0.054317|0.038946|0.038025|0.041177|0.068135|0.056214|0.065226|0.059098|0.083874|0.066291|0.066585|0.078222|0.086866|0.299157|0.500000| |1.538530|1.625552|1.829206|1.881650|2.307851|1.538299|2.051720|0.038916|1.397548|2.888218|2.115027|2.225155|3.595202|2.672456|2.477775|2.978400|4.880667|3.818556|3.838711|4.838406|9.774135|7.169415|4.810463|4.436289|6.209440|7.836892|0.140971|12.580216|17.665609|4.112780|0.040292|0.040881|0.045124|0.054339|0.037398|0.036907|0.039343|0.062266|0.052662|0.060563|0.057003|0.085487|0.067079|0.066597|0.074488|0.088926|0.301053|0.298474|0.500000| |1.553389|1.647091|1.849739|1.911132|2.354742|1.569654|2.087685|0.039600|1.428961|2.926805|2.143037|2.432372|3.995029|2.967426|2.477667|3.328001|5.409042|4.305678|5.857134|8.939888|9.704642|4.868203|4.066146|3.159670|4.791228|4.254956|0.077099|5.250032|3.582610|17.576646|0.041706|0.040328|0.045357|0.054571|0.037447|0.038500|0.040304|0.059456|0.053668|0.065722|0.065607|0.095090|0.080220|0.066943|0.068504|0.150678|0.085154|0.092707|0.114132|0.500000| |1.445569|1.544662|1.728095|1.815228|2.268378|1.508153|1.983224|0.037670|1.387573|2.793034|2.105830|2.400693|3.883041|2.738524|2.316243|3.386324|5.782025|4.339723|5.919388|8.950383|9.618950|4.850857|4.077374|3.169470|4.788093|4.287223|0.076352|5.219120|3.746759|17.572587|0.038734|0.037812|0.041790|0.050284|0.036457|0.037240|0.039488|0.059235|0.053022|0.066758|0.063792|0.085293|0.072620|0.061253|0.065099|0.153614|0.086767|0.102928|0.118558|0.302671|0.500000| |1.549118|1.665167|1.870860|1.974230|2.461405|1.629523|2.137223|0.040459|1.493650|3.048328|2.293642|2.700391|4.410905|3.107654|2.522391|3.810498|6.403709|4.751020|7.228435|8.834388|7.818199|4.339711|4.023855|3.077650|4.775635|3.949553|0.070983|4.583572|3.088165|17.606597|0.041764|0.040126|0.044708|0.054315|0.038867|0.040303|0.042534|0.063023|0.057633|0.074398|0.073371|0.096146|0.084899|0.066612|0.068896|0.221812|0.073721|0.083712|0.093128|0.299975|0.300399|0.500000| 1262.594478 -8175.146546 3196.944429 -170.183451 -3885.791090 2621.598639 -1264.192451 2.001266 408AFFFFFFFFFFAD 440CBB1A403412A5 43921DB33B663197 41CE3FE4F17FFFFB C038000000000001 438622AD815C4D6B