Version2.4 2021-05-28T10:11:05Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 23-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(c(c(n1)C)c2ccccc2)OCc3ccc(cc3)c4ccccc4c5[n-]nnn5 C01555026 RHF 6-31G(d) (6D,7F) Cc1cc(c(c(n1)C)c2ccccc2)OCc3ccc(cc3)c4ccccc4c5[n-]nnn5 C01[X(C27H22N5O1)] 159 C1 539 Cc1cc(OCc2ccc(cc2)c2ccccc2c2[n-]nnn2)c(c(n1)C)c1ccccc1 Cc1cc(OCc2ccc(cc2)c2ccccc2c2[n-]nnn2)c(c(n1)C)c1ccccc1 Cc1cc(OCc2ccc(cc2)c3ccccc3c4[n-]nnn4)c(c(C)n1)c5ccccc5 InChIKey=PUPFZXOAEZAETE-UHFFFAOYSA-N InChI=1S/C27H22N5O/c1-18-16-25(26(19(2)28-18)22-8-4-3-5-9-22)33-17-20-12-14-21(15-13-20)23-10-6-7-11-24(23)27-29-31-32-30-27/h3-16H,17H2,1-2H3/q-1 InChI=1/C27H22N5O/c1-18-16-25(26(19(2)28-18)22-8-4-3-5-9-22)33-17-20-12-14-21(15-13-20)23-10-6-7-11-24(23)27-29-31-32-30-27/h3-16H,17H2,1-2H3/q-1 Cc1cc(c(c(n1)C)c2ccccc2)OCc3ccc(cc3)c4ccccc4c5[n-]nnn5 C01[X(C27H22N5O1)] 159 C01 539 Cc1cc(OCc2ccc(cc2)c2ccccc2c2[n-]nnn2)c(c(n1)C)c1ccccc1 C[C]1[CH][C]([C]([C]([N]1)C)[C]1[CH][CH][CH][CH][CH]1)OC[C]1[CH][CH][C]([CH][CH]1)[C]1[CH][CH][CH][CH][C]1[C]1[N][N][N][N]1 C[C]1[CH][C](OC[C]2[CH][CH][C]([CH][CH]2)[C]3[CH][CH][CH][CH][C]3[C]4[N][N][N][N]4)[C]([C]5[CH][CH][CH][CH][CH]5)[C](C)[N]1 InChIKey=KOTCDWCTGLXHDY-UHFFFAOYSA-N InChI=1S/C27H22N5O/c1-18-16-25(26(19(2)28-18)22-8-4-3-5-9-22)33-17-20-12-14-21(15-13-20)23-10-6-7-11-24(23)27-29-31-32-30-27/h3-16H,17H2,1-2H3 InChI=1/C27H22N5O/c1-18-16-25(26(19(2)28-18)22-8-4-3-5-9-22)33-17-20-12-14-21(15-13-20)23-10-6-7-11-24(23)27-29-31-32-30-27/h3-16H,17H2,1-2H3 2968.9449624865 -1382.3602875 1-A 21377.6146 114 425 539 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.53172 -15.48340 -15.41828 -15.41719 -15.38993 -15.38830 -11.25648 -11.22029 -11.21935 -11.21896 -11.18238 -11.17457 -11.17365 -11.17267 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0.2630 0.4765 0.2863 0.8518 0.7069 0.7874 0.6952 0.6390 0.0982 0.0838 0.0212 0.8528 0.8017 0.8571 0.8195 0.7590 0.8417 0.5103 0.8532 0.7404 0.8558 0.7684 0.2441 0.8571 0.5386 0.2059 0.1962 0.3445 0.3741 0.3818 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 6 6 6 6 6 6 7 6 6 6 6 6 6 6 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 14.00307 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 7593.2867 32172.2042 38370.7585 0.99994 -0.01097 -0.00194 0.01096 0.99992 -0.00566 0.00200 0.00564 0.99998 1 0.01141 0.00269 0.00226 0.23768 0.05610 0.04703 6.28 18.38 27.45 33.99 41.34 56.42 85.57 88.97 94.47 110.76 135.45 140.65 149.06 177.86 194.60 238.61 273.54 305.79 317.10 349.57 376.86 395.87 413.01 436.40 482.11 497.23 514.37 565.51 600.53 654.88 659.92 668.52 705.83 730.83 789.72 825.71 857.38 883.36 891.79 899.12 914.46 931.58 953.58 980.14 1006.75 1017.02 1022.42 1061.36 1122.63 1127.78 1151.83 1188.06 1196.52 1205.23 1224.81 1230.51 1246.61 1267.74 1313.32 1351.64 1356.00 1363.58 1376.76 1427.86 1484.89 1507.35 1533.07 1543.47 1548.43 1565.10 1569.55 1578.26 1578.79 1582.80 1593.07 1601.77 1607.06 1610.45 1621.81 1626.84 1631.99 1643.44 1673.77 1676.04 1689.31 1696.73 1697.21 1727.01 1742.74 1743.24 1750.60 1771.24 1796.92 1820.35 1848.40 1855.65 1871.14 1888.45 1892.14 1896.02 1906.55 1908.19 1933.45 1986.73 2001.94 2009.39 2035.26 2068.98 2110.96 2113.46 2141.19 2210.58 2230.42 2251.98 2256.02 2263.39 2272.65 2286.23 2312.86 2321.38 2337.08 2348.40 2351.61 2352.17 2378.97 2402.31 2417.76 2418.72 2446.92 2529.04 2542.07 2546.09 2558.11 2574.14 2594.05 2609.38 2625.11 4620.51 4623.85 4627.59 4692.68 4707.23 4711.02 4730.76 4769.87 4796.69 4815.66 4817.85 4821.56 4830.41 4831.30 4844.36 4845.51 4857.65 4860.59 4870.88 4900.59 4921.81 4950.98 0.465998 0.492225 0.493169 0.401862 -1381.894290 -1381.868063 -1381.867118 -1381.958426 3.062485D-04 MUNgauss RevisionA2.1 retrievium 28-May-2021 DUDE Cc1cc(c(c(n1)C)c2ccccc2)OCc3ccc(cc3)c4ccccc4c5[n-]nnn5 C01555026 RHF 6-31G(d) (6D,10F) C1 432.182435 |X|Y|Z| 129.926014 62.771875 23.582718 57.723372 31 6 7 8 25 5 1 |36.858105| |12.635001|36.858105| |7.567048|13.764986|36.858105| |5.038424|7.990566|13.698589|36.858105| |4.496968|6.979200|7.922297|13.610879|36.858105| |5.239288|8.354541|7.018949|7.990174|13.693135|36.858105| |7.931308|14.416318|8.013619|6.882467|7.958818|14.350369|53.358707| |3.975558|5.245773|4.510818|5.025855|7.530885|12.608561|10.799298|36.858105| |3.322949|4.506934|5.035603|7.574821|12.720552|7.530693|6.888703|6.407112|36.858105| |2.899437|3.741132|4.163164|5.767800|7.581952|5.492836|5.561347|5.083954|13.698695|36.858105| |2.401522|2.956380|3.229150|4.164614|5.028981|4.052038|4.352637|4.040611|7.894436|13.757745|36.858105| |2.234657|2.713860|2.931416|3.701972|4.439917|3.688140|4.007611|3.786115|6.820491|7.933695|13.749177|36.858105| |2.409725|2.964517|3.190167|4.069763|5.029994|4.148556|4.423172|4.244423|7.890646|6.890363|7.958157|13.758570|36.858105| |2.914554|3.758829|4.082157|5.526582|7.591614|5.743400|5.712572|5.510637|13.703589|7.970848|6.893845|7.936027|13.746703|36.858105| |3.872766|5.245150|7.925562|14.322080|8.189874|5.317088|6.329578|3.923581|6.899242|5.832523|4.404382|3.905450|4.183750|5.349962|73.516695| |3.657341|4.518974|6.721003|7.977192|5.223649|3.992329|5.175576|3.099018|4.565659|4.157426|3.432258|3.125702|3.288978|3.911283|23.882879|36.858105| |2.837339|3.349179|4.413715|5.219577|4.056604|3.191767|4.060170|2.637685|3.969270|3.834248|3.388001|3.133472|3.208111|3.580104|14.183668|12.654955|36.858105| |2.531877|2.987059|3.755933|4.561706|3.847342|3.028453|3.759131|2.579815|4.038527|3.855777|3.578635|3.471543|3.608514|3.893797|11.677594|7.558233|13.724464|36.858105| |2.143427|2.457528|2.959434|3.447166|3.057372|2.508526|3.140666|2.211568|3.275773|3.252302|3.187498|3.148894|3.175409|3.239762|8.009548|5.029365|7.934627|13.780993|36.858105| |2.001206|2.246898|2.677245|3.010981|2.661792|2.237304|2.851377|1.983580|2.789170|2.841119|2.785169|2.686834|2.645847|2.694063|6.769070|4.417994|6.784403|7.862838|13.660655|36.858105| |2.145378|2.393617|2.893868|3.187323|2.733793|2.304500|2.980823|2.012142|2.771474|2.837699|2.696595|2.524213|2.479068|2.587926|7.194953|5.028591|7.891815|6.880109|7.986380|13.721147|36.858105| |2.537334|2.878171|3.631252|4.015755|3.262081|2.692133|3.498214|2.280630|3.196720|3.221341|2.928587|2.686825|2.673830|2.891856|9.548103|7.601229|13.747868|7.984941|6.935422|7.909762|13.751082|36.858105| |1.728977|1.912091|2.213634|2.450346|2.234351|1.923940|2.459966|1.744751|2.363811|2.431888|2.453887|2.406248|2.343084|2.324145|5.254099|3.278728|4.424657|5.039527|7.634464|12.704121|7.511233|5.011483|36.858105| |1.632168|1.814160|2.072969|2.323006|2.175741|1.877461|2.372545|1.730041|2.362145|2.479641|2.584345|2.556419|2.432038|2.344395|4.918481|2.926997|3.784751|4.393959|6.264987|7.747090|5.381868|4.061051|13.633404|36.858105| 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|1.684211|1.769650|2.020114|2.067009|1.831056|1.643902|2.206166|1.474057|1.808003|1.789976|1.725195|1.681006|1.696484|1.758112|4.184533|2.785186|3.293929|3.188481|3.549722|4.317463|4.599516|3.879911|4.337378|3.319270|3.008621|3.299261|4.292118|5.396166|9.147970|12.181760|20.186538|53.358707| |1.749957|1.867359|2.156686|2.249166|1.986946|1.758662|2.334388|1.572508|1.983994|1.984932|1.919950|1.859809|1.859920|1.919012|4.658035|3.118541|3.891063|3.779143|4.407882|5.919792|6.403268|4.822762|5.984529|4.202517|3.644424|3.930019|5.269875|7.613273|14.438660|11.887392|12.181337|19.707136|53.358707| |17.562960|8.914162|5.906004|4.333352|4.051076|4.820914|9.627268|3.862111|3.090509|2.666187|2.249926|2.135532|2.333332|2.808595|6.087492|3.232045|2.579460|2.359330|2.016510|1.873023|1.980335|2.303405|1.633377|1.546194|1.391490|1.320809|1.372102|1.520484|1.552097|1.987797|2.027840|2.178518|2.248388|0.500000| |17.562865|8.913556|5.905884|4.333059|4.048643|4.820759|9.634955|3.863052|3.086352|2.776343|2.313735|2.132076|2.260891|2.687064|6.090428|3.223154|2.573410|2.301181|1.978254|1.867369|2.006941|2.348901|1.628768|1.547689|1.391822|1.316866|1.364005|1.510619|1.535254|1.950053|1.988234|2.152984|2.238091|0.302662|0.500000| |17.581105|8.817146|7.239083|4.743077|3.989189|4.294858|7.810803|3.331932|3.044956|2.701491|2.263952|2.108727|2.258317|2.692508|6.838013|3.857041|2.967328|2.595722|2.198503|2.073652|2.252547|2.688046|1.783343|1.664567|1.485807|1.413691|1.482205|1.660824|1.712858|2.175498|2.239927|2.445536|2.526337|0.300358|0.300292|0.500000| |7.003546|8.937718|17.789680|8.844232|5.621864|5.034468|7.780909|3.599942|4.084159|3.546456|2.860775|2.617919|2.811313|3.454592|12.526843|7.443181|4.702050|3.821204|3.020924|2.785038|3.084032|3.958141|2.284387|2.101255|1.824047|1.712046|1.804079|2.072236|2.124085|2.632978|2.685329|2.978344|3.160584|0.152348|0.152381|0.221974|0.500000| |3.431281|4.399247|4.009221|4.623273|6.826099|8.823954|8.129400|17.574789|6.751084|5.938798|4.706964|4.237040|4.502898|5.546368|6.746572|2.988516|2.603027|2.554435|2.213463|1.994821|2.020214|2.272921|1.763149|1.766733|1.587788|1.448580|1.445319|1.575517|1.520024|1.909755|1.869994|1.980583|2.125615|0.090788|0.094592|0.082249|0.091096|0.500000| |4.103072|5.059544|4.094686|4.228670|5.608575|8.964368|10.600545|17.621611|4.731314|4.024836|3.334184|3.138769|3.438034|4.212418|5.961040|2.763818|2.361067|2.288488|1.986942|1.806633|1.843854|2.079593|1.602166|1.584205|1.433153|1.325804|1.334960|1.454080|1.423977|1.806287|1.786575|1.890826|2.002821|0.113072|0.114748|0.093439|0.093080|0.299438|0.500000| |3.532984|4.502896|4.022170|4.535448|6.534161|8.843261|8.460596|17.548284|6.192713|4.723295|3.964977|3.957646|4.707306|6.160553|6.563740|2.945533|2.554907|2.563252|2.209158|1.959361|1.958109|2.194686|1.732999|1.724428|1.553435|1.426593|1.430057|1.559155|1.513993|1.919269|1.881741|1.979385|2.107391|0.098471|0.093254|0.084045|0.091400|0.303188|0.300762|0.500000| |3.018647|3.879128|4.331247|5.809629|7.033563|5.349151|5.656410|4.781701|8.924625|17.716497|8.925526|5.646328|4.961000|5.661206|10.283641|4.240557|3.840318|3.659840|3.104453|2.800938|2.884694|3.324126|2.391292|2.418163|2.095904|1.857365|1.843645|2.049986|1.931742|2.349428|2.271957|2.448083|2.717347|0.075463|0.081681|0.078409|0.103123|0.155821|0.109388|0.117075|0.500000| |2.202180|2.648248|2.874558|3.568029|4.101120|3.447786|3.849483|3.457007|5.630027|8.928575|17.710447|8.910540|5.652170|4.962321|6.759120|3.107400|3.135413|3.263110|3.005028|2.706844|2.636135|2.812422|2.427825|2.597177|2.291993|1.978544|1.899970|2.059769|1.878519|2.292527|2.171198|2.295438|2.563092|0.057148|0.059665|0.058119|0.072152|0.112035|0.082110|0.092824|0.215684|0.500000| |1.984319|2.353267|2.520277|3.074486|3.549959|3.063744|3.443526|3.181768|4.924148|5.641915|8.905141|17.710336|8.907716|5.642169|5.794559|2.724993|2.795414|3.120986|2.947311|2.551111|2.366659|2.458112|2.346865|2.546619|2.292462|1.979926|1.881254|2.009688|1.822716|2.263106|2.121534|2.197767|2.429674|0.052981|0.052897|0.052364|0.063655|0.098062|0.075617|0.092630|0.124139|0.214602|0.500000| |2.213676|2.658952|2.826183|3.463173|4.102572|3.555279|3.937700|3.690347|5.628073|4.960312|5.651194|8.911671|17.707859|8.922614|6.320590|2.923316|2.891416|3.303479|2.986774|2.489765|2.301549|2.440576|2.245521|2.339343|2.096820|1.860022|1.810810|1.956281|1.817998|2.289629|2.164986|2.231472|2.430095|0.060398|0.057616|0.057904|0.070347|0.105822|0.085772|0.116736|0.107649|0.124134|0.214586|0.500000| |3.049102|3.914197|4.172562|5.390431|7.045843|5.781589|5.949646|5.465253|8.924308|5.660152|4.962136|5.647260|8.922283|17.708070|8.914493|3.806758|3.417190|3.717505|3.084623|2.562944|2.462256|2.753950|2.216886|2.206363|1.943820|1.758455|1.762019|1.948123|1.866294|2.346386|2.264940|2.371175|2.560741|0.083469|0.076671|0.077901|0.098084|0.140351|0.118543|0.181584|0.124371|0.107671|0.124138|0.215605|0.500000| |3.864743|4.652983|6.865970|7.170718|4.823385|3.867092|5.186991|3.003870|4.108978|3.597178|3.030827|2.853990|3.090094|3.698261|16.579431|17.550482|8.881461|6.566528|4.571038|3.986687|4.387659|6.069854|3.045209|2.696881|2.263037|2.111786|2.263158|2.697918|2.778056|3.368550|3.399068|3.809348|4.148751|0.096656|0.091696|0.115726|0.226900|0.078558|0.075279|0.080558|0.099576|0.075927|0.069748|0.078109|0.104672|0.500000| |3.854487|4.620048|6.828014|7.071315|4.749878|3.820465|5.138313|2.972000|4.044647|3.835115|3.160817|2.819908|2.899733|3.395058|16.500558|17.579296|8.913161|5.599678|4.199471|3.974368|4.789760|7.343649|3.037570|2.715758|2.271709|2.104517|2.240588|2.664860|2.712362|3.222775|3.255489|3.726013|4.141336|0.091791|0.095930|0.115928|0.229445|0.080103|0.075046|0.076832|0.113984|0.081445|0.069011|0.071756|0.091173|0.301150|0.500000| |2.634655|3.168826|3.960729|4.993111|4.325976|3.334718|4.052669|2.835817|4.658530|4.201560|3.880483|3.904423|4.271744|4.712090|12.564805|6.983522|8.906019|17.712892|8.932011|5.616040|4.955402|5.661984|4.116685|3.788747|3.020529|2.677663|2.782838|3.340769|3.153312|3.746542|3.527911|3.781324|4.324107|0.068958|0.065900|0.073875|0.108150|0.077265|0.068887|0.079644|0.106119|0.094781|0.095570|0.108761|0.126952|0.180810|0.140727|0.500000| |1.987584|2.268922|2.669394|3.100713|2.848395|2.368564|2.947902|2.130263|3.122187|3.084505|3.121558|3.204262|3.253436|3.211522|6.909082|4.100602|5.651077|8.955117|17.713150|8.919379|5.668955|4.984017|7.123923|6.569869|4.724608|3.983124|4.098122|5.095947|4.268057|4.883837|4.251854|4.398086|5.291566|0.052548|0.051084|0.056144|0.074603|0.059303|0.053160|0.059914|0.080104|0.081572|0.085032|0.087202|0.085409|0.107185|0.096482|0.216390|0.500000| 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|1.281487|1.384454|1.533454|1.656687|1.575836|1.413263|1.820617|1.329063|1.674515|1.732544|1.803767|1.812419|1.748271|1.683254|3.328117|1.971946|2.335436|2.550713|3.125343|3.550114|3.029334|2.498454|4.919592|5.661482|8.890110|17.691368|8.938429|5.600798|4.161115|5.311208|4.231770|3.964252|4.533057|0.034161|0.034058|0.036365|0.043366|0.037515|0.034455|0.036977|0.047215|0.050665|0.051098|0.047924|0.044977|0.052445|0.052258|0.065102|0.091941|0.086331|0.063106|0.124347|0.213081|0.500000| |1.363413|1.459947|1.631960|1.735941|1.613611|1.446907|1.888615|1.339665|1.674360|1.702559|1.723861|1.716488|1.689013|1.669034|3.505348|2.153445|2.578991|2.755454|3.382557|4.065855|3.556088|2.846281|5.661098|5.000031|5.659444|8.934660|17.754300|8.984994|7.388139|10.104008|6.921128|6.031093|6.895997|0.036296|0.036013|0.039185|0.046988|0.037405|0.034847|0.037140|0.046722|0.047734|0.047366|0.046062|0.045154|0.058106|0.057311|0.068751|0.095407|0.104901|0.072093|0.108301|0.124059|0.215414|0.500000| 1380.957031 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