Version2.1 2020-12-18T23:34:50Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 08-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC1=C2[C@H](C(=C(O[C@H]2N=N1)N)C#N)c3cn(c4c3cccc4)CCOc5ccccc5OC C39958111 RHF 6-31G(d) (6D,7F) CC1=C2[C@H](C(=C(O[C@H]2N=N1)N)C#N)c3cn(c4c3cccc4)CCOc5ccccc5OC C01[X(C25H23N5O3)] 162 C1 541 N#CC1=C(N)O[C@@H]2C(=C(C)N=N2)[C@H]1c1cn(c2c1cccc2)CCOc1ccccc1OC N#CC1=C(N)O[C@@H]2C(=C(C)N=N2)[C@H]1c1cn(c2c1cccc2)CCOc1ccccc1OC COc1ccccc1OCCn2cc([C@H]3C(=C(N)O[C@H]4N=NC(=C34)C)C#N)c5ccccc25 InChIKey=KTVOYZGVYAIIBZ-ILBGXUMGSA-N InChI=1S/C25H23N5O3/c1-15-22-23(17(13-26)24(27)33-25(22)29-28-15)18-14-30(19-8-4-3-7-16(18)19)11-12-32-21-10-6-5-9-20(21)31-2/h3-10,14,23,25H,11-12,27H2,1-2H3/t23-,25-/m1/s1 InChI=1/C25H23N5O3/c1-15-22-23(17(13-26)24(27)33-25(22)29-28-15)18-14-30(19-8-4-3-7-16(18)19)11-12-32-21-10-6-5-9-20(21)31-2/h3-10,14,23,25H,11-12,27H2,1-2H3/t23-,25-/m1/s1 CC1=C2[C@H](C(=C(O[C@H]2N=N1)N)C#N)c3cn(c4c3cccc4)CCOc5ccccc5OC C01[X(C25H23N5O3)] 162 C01 541 N#CC1=C(N)O[C@@H]2C(=C(C)N=N2)[C@H]1c1cn(c2c1cccc2)CCOc1ccccc1OC N#CC1=C(N)O[C@@H]2C(=C(C)N=N2)[C@H]1[C]1=CN([C]2[C]1[CH][CH][CH][CH]2)CCO[C]1[CH][CH][CH][CH][C]1OC CO[C]1[CH][CH][CH][CH][C]1OCCN2C=C([C]3[CH][CH][CH][CH][C]23)[C@H]4C(=C(N)O[C@H]5N=NC(=C45)C)C#N InChIKey=KTVOYZGVYAIIBZ-ILBGXUMGSA-N InChI=1S/C25H23N5O3/c1-15-22-23(17(13-26)24(27)33-25(22)29-28-15)18-14-30(19-8-4-3-7-16(18)19)11-12-32-21-10-6-5-9-20(21)31-2/h3-10,14,23,25H,11-12,27H2,1-2H3/t23-,25-/m1/s1 InChI=1/C25H23N5O3/c1-15-22-23(17(13-26)24(27)33-25(22)29-28-15)18-14-30(19-8-4-3-7-16(18)19)11-12-32-21-10-6-5-9-20(21)31-2/h3-10,14,23,25H,11-12,27H2,1-2H3/t23-,25-/m1/s1 3164.7643483554 -1456.8212236 1-A 19206.2896 116 425 541 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.63955 -20.59162 -20.58669 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1847.19 1862.37 1887.60 1898.99 1901.09 1912.23 1922.79 1927.38 1939.41 1967.44 1995.12 2000.91 2032.55 2066.50 2073.85 2076.25 2106.29 2132.00 2136.20 2145.42 2186.82 2196.27 2228.08 2262.76 2267.28 2291.84 2324.97 2338.34 2340.52 2351.60 2354.06 2364.51 2375.96 2377.13 2389.53 2415.08 2445.53 2508.13 2544.39 2554.70 2590.84 2592.80 2611.26 2632.75 2654.14 2774.25 3687.04 4569.41 4610.60 4613.72 4625.95 4654.59 4675.02 4694.23 4698.10 4698.44 4767.48 4787.24 4820.40 4826.42 4840.62 4841.57 4859.24 4867.65 4874.94 4896.49 4902.71 4945.75 5502.54 5675.72 0.479252 0.506600 0.507544 0.416816 -1456.341972 -1456.314624 -1456.313680 -1456.404407 3.042998D-04 MUNgauss RevisionA2.0 retrievium 18-Dec-2020 DUDE CC1=C2[C@H](C(=C(O[C@H]2N=N1)N)C#N)c3cn(c4c3cccc4)CCOc5ccccc5OC C39958111 RHF 6-31G(d) (6D,10F) C1 441.180090 |X|Y|Z| 55.111963 49.764796 117.014554 68.465113 27 6 7 8 22 3 2 |36.858105| |12.767211|36.858105| |7.317356|14.416325|36.858105| |5.445749|7.221358|12.647907|36.858105| 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|2.820237|2.471899|2.315152|2.322711|0.058787|2.157658|2.035476|3.561596|2.032389|0.051260|2.763915|3.036428|2.583334|2.075163|2.691437|2.725630|3.171716|4.948979|3.230314|2.742507|2.397751|2.378848|2.678766|3.178390|4.406226|6.715224|14.016833|13.841320|36.858105| |2.448992|2.168177|2.024240|2.006677|0.051356|1.881588|1.800448|3.180811|1.813880|0.046122|2.498110|2.729925|2.308102|1.810336|2.358715|2.287796|2.586265|3.910444|2.627431|2.300980|2.064707|2.062301|2.289022|2.619641|3.336665|4.501225|9.216978|7.913338|13.642635|36.858105| |2.103058|1.904229|1.806050|1.808000|0.046566|1.722468|1.654773|2.904010|1.639313|0.041978|2.244310|2.417292|2.149444|1.680025|2.214125|2.041590|2.302564|3.463278|2.329224|2.049068|1.851763|1.857103|2.059387|2.338306|2.982913|3.790644|8.207376|6.857324|7.953162|13.893564|36.858105| |2.018340|1.854180|1.788211|1.821080|0.046890|1.754174|1.676496|2.902975|1.622975|0.041628|2.191860|2.337606|2.193516|1.736926|2.312560|2.070774|2.367964|3.601057|2.387189|2.074227|1.859993|1.865515|2.084992|2.397235|3.209571|3.983046|9.406044|7.922085|6.889585|7.948202|13.643713|36.858105| |2.205754|2.028693|1.974536|2.042082|0.052216|1.966526|1.857144|3.177125|1.770149|0.045200|2.360241|2.516295|2.420708|1.961873|2.617368|2.371182|2.782101|4.343205|2.801616|2.372820|2.086807|2.084642|2.359911|2.793039|4.101165|5.239677|14.504416|13.525040|7.911370|6.845754|7.907675|13.830501|36.858105| |2.062063|1.931707|1.915430|2.017294|0.051768|1.972412|1.854077|3.126699|1.724879|0.044258|2.269697|2.391000|2.441320|2.008318|2.720965|2.342758|2.764867|4.325705|2.768972|2.338321|2.052309|2.049567|2.323672|2.759008|4.172103|4.799280|13.150681|8.166152|5.292707|4.615912|5.185500|7.883349|14.142476|73.516695| |1.792505|1.696860|1.688713|1.772812|0.045921|1.751519|1.661887|2.808263|1.543365|0.039910|2.036214|2.127840|2.213562|1.793971|2.451815|2.016362|2.326431|3.547646|2.325799|2.011411|1.797390|1.801822|2.019236|2.333899|3.246863|3.552717|8.529336|5.248506|3.988836|3.796811|4.513468|6.742338|8.036764|24.235199|36.858105| |17.553627|8.986164|5.799028|4.469639|0.116706|3.410446|3.191079|6.277608|4.497110|0.112381|6.692682|9.458821|3.572934|2.813771|3.325876|4.435951|3.844325|4.808755|3.754621|4.365499|4.277021|3.655035|3.272891|3.297431|2.952211|3.063158|4.483336|2.376476|2.569547|2.282478|1.970174|1.876691|2.022127|3.356032|1.658910|0.500000| |17.547614|8.976613|5.836929|4.555817|0.109523|3.620578|3.438069|6.718255|4.487786|0.104806|6.697988|9.378373|3.873942|2.974287|3.500002|4.808781|4.588390|5.631741|4.040706|4.387608|3.856528|3.315351|3.159761|3.413078|3.517607|3.814444|5.419351|2.869777|3.155416|2.731920|2.305384|2.183749|2.376275|3.885290|1.888134|0.302788|0.500000| |17.665969|8.890175|6.716322|5.856869|0.144534|4.113666|3.590227|6.621786|4.530057|0.110210|5.953120|7.574661|3.944327|3.403047|3.976234|6.839627|5.703206|7.107910|5.701400|6.891278|5.969502|4.754492|4.305449|4.578490|4.001241|4.050328|5.565127|2.829838|2.995923|2.547817|2.183882|2.114671|2.343847|3.911763|1.894819|0.300577|0.300107|0.500000| |2.696347|3.249189|4.044394|4.579894|0.113636|7.230712|9.399240|10.846301|4.426352|0.115338|4.753117|4.178220|26.049434|7.700549|9.084438|3.828054|3.802360|4.141952|2.741790|3.025139|2.651897|2.253639|2.131752|2.299665|2.722705|2.392875|3.852610|1.931885|1.852248|1.653814|1.551631|1.597442|1.770511|3.211521|1.644673|0.066751|0.071906|0.074723|0.500000| |2.752551|3.425532|4.173774|4.182548|0.104179|5.874731|9.496152|14.520860|5.183592|0.134269|5.709481|4.714272|26.053691|5.104626|5.910967|3.378599|3.286580|3.630226|2.441984|2.713083|2.431796|2.075832|1.948969|2.075402|2.398449|2.194197|3.534121|1.810584|1.771108|1.600110|1.494400|1.517507|1.657952|2.960652|1.521659|0.068898|0.073888|0.073581|0.312257|0.500000| |4.318239|4.602561|5.247814|6.420025|0.135131|6.382588|5.193026|7.820684|4.154769|0.097980|4.819891|4.992928|5.981020|5.925751|6.794521|8.703053|17.785511|12.239862|5.899817|5.796555|4.092794|3.385527|3.412513|4.182438|6.925717|5.376265|7.453360|3.384536|3.169641|2.598969|2.333040|2.414448|2.840514|5.049763|2.394760|0.096628|0.119332|0.131958|0.118888|0.101336|0.500000| |4.602937|4.556619|5.008401|6.061304|0.212921|4.253523|3.395258|5.749063|3.810409|0.106708|4.426902|4.750105|3.787471|3.886710|4.693367|6.446033|4.559746|5.888135|5.605545|8.828363|17.706822|8.950313|5.619406|4.888174|3.283553|2.932095|4.334072|2.162827|2.160002|1.888848|1.702620|1.702983|1.889168|3.302648|1.645098|0.121667|0.103571|0.154642|0.075205|0.070056|0.103108|0.500000| |3.389085|3.088394|3.142075|3.525647|0.108569|2.840182|2.404792|4.101658|2.586701|0.071737|3.207892|3.465430|2.844843|2.763837|3.558158|4.036103|3.414125|5.003202|4.976541|5.652474|8.963227|17.719396|8.879622|5.628921|3.029777|2.782452|4.227106|2.138096|2.135214|1.885326|1.709831|1.710360|1.886088|3.295866|1.651009|0.093580|0.082176|0.112378|0.057435|0.053514|0.079629|0.216010|0.500000| |2.986976|2.645828|2.645772|2.955308|0.084509|2.498324|2.145328|3.624119|2.202261|0.059324|2.780799|3.013328|2.601883|2.498484|3.297156|3.620562|3.426385|5.624533|5.684942|4.948948|5.637078|8.879970|17.716729|8.983038|3.654861|3.388492|5.199460|2.598885|2.548575|2.214842|2.011096|2.034765|2.278441|3.990775|1.972521|0.080021|0.076941|0.099397|0.053023|0.048796|0.080424|0.124076|0.215443|0.500000| |3.194332|2.825177|2.837391|3.221582|0.086380|2.785346|2.378181|3.948580|2.331584|0.060866|2.933416|3.181406|2.901644|2.820118|3.730386|4.286436|4.609089|9.102388|8.808695|5.565158|4.889363|5.606584|8.926486|17.723177|6.458069|5.647949|8.194568|3.756285|3.488595|2.844246|2.554581|2.654101|3.141909|5.546502|2.604765|0.080923|0.085870|0.107451|0.059379|0.053647|0.106545|0.106430|0.123891|0.215902|0.500000| |3.164531|3.062549|3.212964|3.691138|0.089318|3.605751|3.143535|4.986713|2.713436|0.067661|3.356630|3.523812|3.969143|3.756478|4.970341|4.856607|7.240781|12.554076|5.711563|4.463673|3.404779|3.138537|3.499328|4.634360|17.614083|8.899037|13.166710|4.930787|4.049668|3.151880|2.887199|3.162850|4.050399|7.613268|3.363984|0.075347|0.090267|0.098434|0.082242|0.071082|0.214135|0.082532|0.074109|0.085420|0.133676|0.500000| |3.005250|2.798562|2.887904|3.329812|0.084570|3.091360|2.658529|4.291025|2.417206|0.061722|3.011113|3.199340|3.322362|3.234878|4.353754|4.464012|5.781444|12.496070|7.020440|4.757064|3.743441|3.681026|4.482780|6.566225|17.611060|8.885822|13.240386|4.942658|4.049400|3.151963|2.889898|3.169738|4.064537|7.656686|3.379766|0.073454|0.083896|0.096583|0.068917|0.060454|0.144611|0.087203|0.085384|0.110003|0.216241|0.303952|0.500000| |3.707530|3.151291|3.006512|3.177396|0.079810|2.802305|2.498137|4.256998|2.479587|0.062351|3.236676|3.592897|3.060294|2.705452|3.472579|4.138503|5.033752|9.520968|6.097623|4.448968|3.630576|3.606690|4.336900|5.941045|8.829542|17.548844|16.498526|7.061773|6.761163|4.586785|3.752807|3.800040|4.757480|7.531304|3.243077|0.090199|0.109614|0.120292|0.061281|0.056852|0.126352|0.085437|0.084708|0.108092|0.187803|0.173841|0.211452|0.500000| |3.989574|3.525227|3.365850|3.476015|0.083516|3.164739|2.885342|4.926738|2.795390|0.068331|3.667379|4.055778|3.544207|2.988839|3.764505|4.426948|5.892324|9.504425|5.150790|4.184365|3.303606|3.078022|3.412704|4.375596|8.846452|17.539842|16.494003|7.059245|6.754254|4.584336|3.752129|3.800165|4.758031|7.533805|3.244571|0.093147|0.124057|0.122848|0.070137|0.065429|0.165233|0.080693|0.073366|0.084175|0.125532|0.213532|0.173878|0.300821|0.500000| |3.319776|2.818921|2.588358|2.564867|0.064494|2.332204|2.188718|3.860902|2.233912|0.055945|3.054634|3.415028|2.734513|2.205407|2.822600|3.042117|3.525249|5.500801|3.613126|3.070685|2.663350|2.621821|2.938098|3.502038|4.689390|7.482988|12.572704|8.945222|17.757481|8.919351|5.669329|4.963823|5.627076|7.592200|3.329050|0.083193|0.105398|0.098587|0.054019|0.051957|0.096250|0.066320|0.064845|0.076561|0.104537|0.115810|0.115630|0.226855|0.226358|0.500000| |2.479716|2.172628|1.999937|1.952152|0.050137|1.818375|1.750343|3.128853|1.799590|0.045816|2.511012|2.764624|2.235493|1.731904|2.243980|2.197888|2.437673|3.624682|2.480385|2.213612|2.011009|2.008576|2.202637|2.473406|2.979557|3.906843|7.444664|5.646825|8.903576|17.725416|8.939491|5.640504|4.938536|6.511365|3.136090|0.065027|0.077555|0.070753|0.044233|0.043295|0.067706|0.051490|0.051389|0.059343|0.073387|0.077916|0.077868|0.113419|0.113349|0.216257|0.500000| |1.926270|1.753089|1.660681|1.652765|0.042817|1.579660|1.527633|2.694931|1.522270|0.039170|2.096386|2.250949|1.992655|1.539481|2.031725|1.841181|2.046725|3.036056|2.068976|1.847919|1.690309|1.698584|1.866529|2.083330|2.554158|3.131696|6.512059|4.944441|5.642942|8.942590|17.723902|8.906034|5.644714|7.445355|3.916849|0.050655|0.058457|0.055086|0.039930|0.038720|0.057600|0.043515|0.043838|0.050949|0.062645|0.069043|0.069093|0.086869|0.086857|0.124374|0.214382|0.500000| |1.815481|1.686068|1.636663|1.670461|0.043262|1.623160|1.557947|2.693623|1.499608|0.038677|2.022969|2.141162|2.055238|1.618163|2.169494|1.879163|2.128725|3.202466|2.141375|1.880641|1.701419|1.710008|1.900345|2.157638|2.812397|3.325316|7.588492|5.631523|4.964150|5.668326|8.922006|17.761397|8.943816|12.560932|7.515142|0.047173|0.054114|0.052621|0.041745|0.039646|0.060445|0.043532|0.043861|0.051834|0.066058|0.078007|0.078193|0.088221|0.088232|0.107769|0.124363|0.216396|0.500000| |1.709130|1.607294|1.591868|1.665391|0.043463|1.632205|1.546941|2.627353|1.455061|0.037808|1.926686|2.019045|2.052543|1.666649|2.275850|1.888829|2.145943|3.284431|2.202713|1.909195|1.728126|1.752178|1.972188|2.252544|2.943652|3.239977|7.520591|4.752537|3.795430|3.746935|4.579225|6.743547|7.051590|16.441848|17.553228|0.044307|0.049871|0.050224|0.042285|0.039333|0.060550|0.043962|0.044881|0.054170|0.070250|0.082514|0.086139|0.085056|0.081862|0.088143|0.086759|0.113264|0.225983|0.500000| |1.735401|1.651984|1.639903|1.705167|0.044052|1.696408|1.628032|2.765946|1.512498|0.039048|2.008171|2.092685|2.182572|1.727701|2.353350|1.914993|2.201851|3.285034|2.147662|1.887212|1.689176|1.679920|1.857560|2.127284|2.945412|3.241666|7.523856|4.754691|3.796903|3.748077|4.580179|6.744330|7.054167|16.442181|17.553445|0.044666|0.051076|0.050429|0.044916|0.041892|0.063706|0.043284|0.042921|0.050224|0.064848|0.085887|0.082912|0.081873|0.085144|0.088174|0.086782|0.113277|0.225886|0.298958|0.500000| 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