Version2.0 2020-07-30T07:26:31Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 09-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)[C@H]2CC(=NO)C[C@H](C2(C#N)c3ccccc3)c4ccccc4 C25500447 RHF 6-31G(d) (6D,7F) c1ccc(cc1)[C@H]2CC(=NO)C[C@H](C2(C#N)c3ccccc3)c4ccccc4 C01[X(C25H22N2O1)] 144 C1 464 ON=C1C[C@H](c2ccccc2)C([C@@H](C1)c1ccccc1)(C#N)c1ccccc1 ON=C1C[C@H](c2ccccc2)C([C@@H](C1)c1ccccc1)(C#N)c1ccccc1 ON=C1C[C@H](c2ccccc2)C(C#N)([C@@H](C1)c3ccccc3)c4ccccc4 InChIKey=ATZVSTJJKHWCRX-XMGLRAKGSA-N InChI=1S/C25H22N2O/c26-18-25(21-14-8-3-9-15-21)23(19-10-4-1-5-11-19)16-22(27-28)17-24(25)20-12-6-2-7-13-20/h1-15,23-24,28H,16-17H2/t23-,24+,25? InChI=1/C25H22N2O/c26-18-25(21-14-8-3-9-15-21)23(19-10-4-1-5-11-19)16-22(27-28)17-24(25)20-12-6-2-7-13-20/h1-15,23-24,28H,16-17H2/t23-,24+,25? c1ccc(cc1)[C@H]2CC(=NO)C[C@H](C2(C#N)c3ccccc3)c4ccccc4 C01[X(C25H22N2O1)] 144 C01 464 ON=C1C[C@H](c2ccccc2)C([C@@H](C1)c1ccccc1)(C#N)c1ccccc1 O/N=C/1\C[C@@H]([C]2[CH][CH][CH][CH][CH]2)[C@]([C@H](C1)[C]1[CH][CH][CH][CH][CH]1)(C#N)[C]1[CH][CH][CH][CH][CH]1 ON=C1C[C@@H]([C]2[CH][CH][CH][CH][CH]2)C(C#N)([C]3[CH][CH][CH][CH][CH]3)[C@H](C1)[C]4[CH][CH][CH][CH][CH]4 InChIKey=ATZVSTJJKHWCRX-QEIWAGNOSA-N InChI=1S/C25H22N2O/c26-18-25(21-14-8-3-9-15-21)23(19-10-4-1-5-11-19)16-22(27-28)17-24(25)20-12-6-2-7-13-20/h1-15,23-24,28H,16-17H2/t23-,24+,25- InChI=1/C25H22N2O/c26-18-25(21-14-8-3-9-15-21)23(19-10-4-1-5-11-19)16-22(27-28)17-24(25)20-12-6-2-7-13-20/h1-15,23-24,28H,16-17H2/t23-,24+,25- 2540.8413067352 -1143.2197549 1-A 9465.1795 97 367 464 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12.22625
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MUNgauss RevisionA2.0 retrievium 30-Jul-2020 DUDE c1ccc(cc1)[C@H]2CC(=NO)C[C@H](C2(C#N)c3ccccc3)c4ccccc4 C25500447 RHF 6-31G(d) (6D,10F) C1 366.173213 |X|Y|Z| 71.383513 56.615435 34.121499
51.663872 24 6 24
|36.858105| |13.764949|36.858105| |7.941878|13.755559|36.858105| |6.802593|7.874241|13.695579|36.858105| |7.923704|6.889680|7.982306|13.678541|36.858105| |13.757839|7.971312|6.910949|7.886212|13.752245|36.858105| |4.405242|5.006715|7.566072|12.493843|7.443229|4.974180|36.858105| |4.029453|4.873220|7.533713|9.038429|5.612677|4.218300|17.580911|0.500000| |3.737377|3.977774|5.238959|7.507958|6.186298|4.349950|12.362011|0.249824|36.858105| |2.910252|3.116100|3.927758|4.929012|4.211498|3.252909|7.588858|0.196356|12.668737|36.858105| |2.619349|2.813538|3.439625|4.033089|3.513081|2.853435|5.476082|0.155380|8.070334|15.175282|53.358707| |2.221382|2.375317|2.828799|3.207381|2.852771|2.389496|4.169213|0.120144|5.287148|8.644929|18.840675|73.516695| |2.642253|2.803537|3.466355|4.282636|3.758077|2.952181|6.369490|0.162540|7.476021|12.660794|10.493801|12.494832|36.858105| 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|3.412875|4.071433|5.312062|5.297673|4.038131|3.407175|6.145362|0.192268|4.214504|3.950269|4.542643|5.353567|4.208892|6.142156|0.192363|7.520264|5.040520|5.354551|13.663832|36.858105| |3.139930|3.721646|4.434582|4.141130|3.376410|3.029072|4.342480|0.131744|3.252203|3.072015|3.674712|4.435348|3.249498|4.341581|0.131825|4.991166|3.890973|4.417804|7.879225|13.785475|36.858105| |3.085380|3.498155|3.919750|3.740290|3.244666|2.994660|3.732834|0.106255|2.886384|2.696521|3.223627|3.910068|2.884257|3.733241|0.106345|4.391031|3.757322|4.422472|6.801746|7.936801|13.740591|36.858105| |3.283700|3.557649|3.969007|4.033176|3.642317|3.319209|3.972141|0.106474|3.063815|2.812774|3.291545|3.961492|3.061109|3.973647|0.106583|4.960012|4.542802|5.390812|7.892522|6.913377|7.982004|13.795407|36.858105| |3.600153|3.859662|4.562502|5.080640|4.520936|3.838144|5.216324|0.131821|3.830491|3.442907|3.874820|4.578028|3.825455|5.219438|0.131979|7.425751|6.787435|7.450056|13.734648|7.987928|6.898110|7.924053|13.725012|36.858105| |2.440662|2.608989|3.148503|3.651386|3.220771|2.650683|4.809201|0.128703|4.295968|4.934698|5.359413|6.947079|7.516017|12.491354|0.251167|7.283815|6.167261|6.793747|6.244938|5.294469|4.140251|3.742238|4.038304|5.089887|36.858105| |2.224756|2.412842|2.867337|3.149522|2.756558|2.346367|3.941736|0.112144|3.473651|3.929702|4.576216|6.108919|5.243757|7.565065|0.209343|5.342629|4.436417|5.100602|5.433265|5.313087|4.437672|3.926979|3.980034|4.576709|13.696295|36.858105| |1.960754|2.094867|2.412869|2.609897|2.358968|2.059853|3.099810|0.086989|2.808742|3.117536|3.750350|5.087590|3.981412|5.006323|0.135397|3.988166|3.611553|4.399080|4.165156|4.071991|3.724008|3.505150|3.568630|3.871659|7.874674|13.755418|36.858105| |1.872904|1.960415|2.224462|2.441232|2.273976|1.994685|2.847703|0.077479|2.647701|2.912238|3.494661|4.736363|3.741006|4.405062|0.111951|3.653617|3.573971|4.552704|3.687821|3.412166|3.140215|3.089042|3.291275|3.609004|6.802975|7.941881|13.765277|36.858105| |1.994145|2.059012|2.345584|2.650790|2.511540|2.169399|3.125073|0.082273|2.959683|3.256279|3.806526|5.095981|4.354628|4.974056|0.117198|4.124436|4.311716|5.637242|3.911555|3.405274|3.027925|2.995699|3.323331|3.844279|7.886470|6.910794|7.971256|13.757665|36.858105| |2.272935|2.357657|2.755221|3.220301|3.007220|2.510942|3.991454|0.102505|3.770274|4.217648|4.679077|6.124001|6.194021|7.443142|0.155947|5.675952|5.970237|7.389859|4.897516|4.034846|3.374406|3.244490|3.644476|4.525443|13.679056|7.982367|6.889883|7.924008|13.752762|36.858105| |17.715315|8.905935|5.644058|4.915188|5.637631|8.905146|3.527993|0.091563|3.104564|2.507174|3.125870|3.523039|2.301582|2.457135|0.067070|3.042576|3.016254|3.928798|3.107056|2.928110|2.779017|2.779646|2.933287|3.110217|2.156616|1.990508|1.781492|1.711020|1.811201|2.031442|0.500000| |8.910463|17.713804|8.930465|5.623425|4.960440|5.655897|4.096159|0.116046|3.355799|2.750312|3.457552|3.885675|2.497985|2.759422|0.078837|3.398321|3.056040|3.754888|3.643376|3.749723|3.595167|3.374041|3.301236|3.419459|2.372493|2.244834|1.970119|1.834142|1.899744|2.141733|0.214345|0.500000| |5.658543|8.957857|17.717283|8.911949|5.661099|4.971757|7.057792|0.233888|4.899495|3.923319|4.772870|5.192310|3.476712|4.039288|0.121209|5.166127|4.034596|4.585509|5.479059|6.066209|5.023634|4.137610|3.943143|4.392031|3.218913|3.014795|2.510233|2.265584|2.345848|2.740778|0.124356|0.216810|0.500000| |5.660533|4.963929|5.655150|8.872856|17.754503|8.985418|6.846658|0.139591|6.522185|4.459752|4.953008|5.264121|4.049302|4.123399|0.101730|5.725711|6.922236|9.277871|4.598768|3.683816|3.075450|2.988062|3.415789|4.319652|3.352345|2.791087|2.400984|2.357948|2.665470|3.230827|0.124501|0.107705|0.124030|0.500000| |8.913483|5.657571|4.971535|5.629686|8.940891|17.714989|4.063231|0.096730|3.769269|2.921717|3.528616|3.919965|2.691348|2.791035|0.072779|3.552266|3.887258|5.358671|3.353829|2.921167|2.644457|2.663361|2.978287|3.392511|2.428574|2.151088|1.918647|1.884680|2.060916|2.356364|0.214523|0.124168|0.107839|0.217936|0.500000| |3.852913|4.133796|5.328919|6.984022|5.847082|4.363057|8.828941|0.216450|17.611477|8.959864|10.600876|8.872938|5.504695|4.839034|0.131850|5.421930|4.775744|5.616326|4.042845|3.721688|2.976328|2.639749|2.745751|3.300380|3.506092|2.978092|2.464509|2.318626|2.540726|3.114590|0.089260|0.097554|0.138825|0.161429|0.104658|0.500000| |3.728691|3.742590|4.639207|6.766849|6.688398|4.602210|8.776606|0.174743|17.546342|8.985181|8.589238|8.113965|6.676270|5.577583|0.133672|6.627890|7.023420|8.461698|4.440806|3.711198|2.957234|2.720335|2.969100|3.738279|4.053998|3.224816|2.678362|2.599726|2.977056|3.788150|0.086708|0.087105|0.115517|0.227019|0.114727|0.302594|0.500000| |2.104072|2.248169|2.635099|2.920282|2.621493|2.239603|3.636994|0.105966|4.529006|6.454353|14.043063|35.789301|5.228326|3.971148|0.115880|3.319283|2.977953|3.688158|2.732817|2.703934|2.286398|2.023155|2.034023|2.312747|3.287868|2.979606|2.540789|2.372095|2.518551|2.944351|0.052581|0.058033|0.075811|0.074906|0.057681|0.125950|0.110259|0.500000| |2.314898|2.460991|2.973328|3.498090|3.106997|2.535694|4.824385|0.131604|5.491313|8.894099|9.805341|14.696358|17.666569|8.848014|0.216590|5.418088|4.772277|5.612746|4.045698|3.723430|2.978796|2.642745|2.749309|3.304442|7.025186|5.352926|4.150470|3.868829|4.383249|5.880313|0.056895|0.062104|0.084357|0.091602|0.064926|0.124398|0.138053|0.163528|0.500000| |2.595069|2.674240|3.219659|4.044655|3.777772|2.970385|5.564325|0.133583|6.698946|9.017889|8.353503|10.053937|17.545042|8.761833|0.174595|6.604149|6.986994|8.422372|4.430936|3.705394|2.953597|2.716937|2.964677|3.730919|6.760836|4.637039|3.741541|3.727903|4.601079|6.684446|0.063147|0.065823|0.087094|0.118465|0.076771|0.138644|0.194419|0.123861|0.303181|0.500000| |3.246837|3.935539|5.266259|5.177474|3.841459|3.223681|6.472518|0.233838|4.531223|4.394032|5.139525|6.034734|4.524933|6.464707|0.233624|6.985787|4.575275|4.902961|8.862991|17.723834|9.003726|5.665359|4.973833|5.656406|5.169026|5.257572|3.930423|3.243108|3.219937|3.836493|0.077501|0.101809|0.178883|0.097554|0.076763|0.112824|0.105883|0.084558|0.112788|0.105741|0.500000| |2.861257|3.421376|3.979243|3.601203|2.961596|2.709353|3.766425|0.117818|2.938064|2.824568|3.474576|4.245623|2.936181|3.765152|0.117854|4.086053|3.252666|3.773633|5.625603|8.947092|17.713114|8.903055|5.661528|4.964762|3.599113|3.978659|3.420660|2.859821|2.707371|2.959223|0.071495|0.095014|0.129421|0.074996|0.066196|0.076435|0.073704|0.061537|0.076484|0.073632|0.218343|0.500000| |2.788887|3.125373|3.361434|3.153706|2.806920|2.666143|3.103140|0.088675|2.490582|2.346975|2.859230|3.504253|2.489165|3.103427|0.088739|3.518999|3.115882|3.779555|4.915022|5.643493|8.897424|17.718935|8.912741|5.635795|3.155072|3.366797|3.131210|2.792013|2.666950|2.806745|0.071526|0.086082|0.098496|0.072127|0.066893|0.064305|0.065652|0.050869|0.064377|0.065582|0.124579|0.214200|0.500000| |3.062728|3.201632|3.416634|3.477165|3.298191|3.106031|3.353667|0.088879|2.700127|2.486582|2.944367|3.570236|2.698126|3.355130|0.088964|4.057183|3.982367|4.990544|5.636509|4.973140|5.660438|8.924271|17.718911|8.938530|3.482088|3.426303|3.212654|3.071479|3.111296|3.301123|0.077869|0.083321|0.092534|0.087238|0.079522|0.067921|0.074153|0.051261|0.068013|0.074052|0.107880|0.124206|0.214499|0.500000| |3.551552|3.609889|4.130230|4.829097|4.684128|3.967133|4.863424|0.117111|3.780652|3.368269|3.769659|4.452770|3.775619|4.867551|0.117246|6.850351|7.863480|9.359808|8.900945|5.658591|4.968231|5.660705|8.970060|17.754153|4.840958|4.144150|3.622919|3.563438|3.977813|4.693464|0.085840|0.087745|0.106306|0.130783|0.100300|0.089762|0.107329|0.062452|0.089878|0.107103|0.123908|0.107777|0.124451|0.217777|0.500000| |2.266275|2.510723|3.015359|3.220274|2.742254|2.346893|4.040325|0.121211|3.482156|3.923739|4.672643|6.210849|4.902451|7.056696|0.233957|5.170865|4.038410|4.589570|5.491682|6.072028|5.031568|4.148141|3.955298|4.405861|8.912019|17.717748|8.957893|5.658601|4.971714|5.661138|0.056242|0.065539|0.090694|0.075484|0.059144|0.084459|0.087193|0.085002|0.139268|0.115468|0.178578|0.129485|0.098714|0.092806|0.106626|0.500000| |1.834716|1.970390|2.245116|2.373485|2.143069|1.900736|2.760235|0.078840|2.501694|2.751032|3.391668|4.623605|3.358387|4.095872|0.116066|3.400742|3.059101|3.759051|3.649323|3.751266|3.598961|3.382711|3.312663|3.430161|5.623649|8.930528|17.713903|8.910568|5.655876|4.960554|0.046656|0.052119|0.065533|0.059926|0.049226|0.062176|0.065906|0.065247|0.097872|0.087086|0.101695|0.095023|0.086301|0.083643|0.088048|0.216813|0.500000| |1.711085|1.781240|1.990304|2.157146|2.032411|1.811762|2.457788|0.067076|2.305762|2.508639|3.069182|4.174809|3.107219|3.527875|0.091577|3.044056|3.018995|3.933437|3.109847|2.927680|2.779375|2.783023|2.939973|3.117268|4.915386|5.644073|8.906112|17.715298|8.905130|5.637776|0.043831|0.046643|0.056227|0.058404|0.047923|0.056977|0.063250|0.058963|0.089572|0.086697|0.077424|0.071463|0.071612|0.078099|0.086107|0.124358|0.214349|0.500000| |1.883960|1.917692|2.150235|2.428487|2.356701|2.060686|2.791557|0.072787|2.697917|2.924827|3.465660|4.633702|3.772848|4.063215|0.096746|3.552876|3.889635|5.364221|3.354301|2.919406|2.643106|2.663438|2.980524|3.396022|5.629812|4.971466|5.657541|8.913301|17.715124|8.941032|0.047903|0.049196|0.059116|0.070198|0.055125|0.065053|0.076943|0.064368|0.105069|0.114713|0.076685|0.066145|0.066893|0.079616|0.100507|0.107839|0.124167|0.214519|0.500000| |2.356033|2.398991|2.789064|3.350770|3.229422|2.663684|4.123413|0.101747|4.064554|4.468549|4.860186|6.224206|6.529301|6.847122|0.139621|5.722964|6.918865|9.276728|4.595305|3.680035|3.072694|2.986025|3.414275|4.318264|8.872992|5.655200|4.964020|5.660645|8.985639|17.754317|0.058356|0.059876|0.075433|0.099676|0.070157|0.091864|0.118865|0.082968|0.162213|0.226893|0.097444|0.074928|0.072082|0.087218|0.130825|0.124031|0.107707|0.124503|0.217940|0.500000|
1142.075044 -7748.378441 3081.502054 -159.259917 -3684.061260 2540.841490 -1143.219771 2.001002 BD6E5FFFFFFFFFF2 440956A1F0EB30E3 4390B7D70DCD5266 422335C600000001 B3A348836134A5D1 43BDCA336688D0DA