Version2.0 2020-07-30T21:09:45Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 22-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(c(c(c1)C)n2cc(cc(c2=O)C#N)C(=O)c3cc(ccc3O)Cl)C C05863745 RHF 6-31G(d) (6D,7F) Cc1cc(c(c(c1)C)n2cc(cc(c2=O)C#N)C(=O)c3cc(ccc3O)Cl)C C01[X(C22H17Cl1N2O3)] 129 C1 458 N#Cc1cc(cn(c1=O)c1c(C)cc(cc1C)C)C(=O)c1cc(Cl)ccc1O N#Cc1cc(cn(c1=O)c1c(C)cc(cc1C)C)C(=O)c1cc(Cl)ccc1O Cc1cc(C)c(N2C=C(C=C(C#N)C2=O)C(=O)c3cc(Cl)ccc3O)c(C)c1 InChIKey=YLGNATWOSMXERZ-UHFFFAOYSA-N InChI=1S/C22H17ClN2O3/c1-12-6-13(2)20(14(3)7-12)25-11-16(8-15(10-24)22(25)28)21(27)18-9-17(23)4-5-19(18)26/h4-9,11,26H,1-3H3 InChI=1/C22H17ClN2O3/c1-12-6-13(2)20(14(3)7-12)25-11-16(8-15(10-24)22(25)28)21(27)18-9-17(23)4-5-19(18)26/h4-9,11,26H,1-3H3 Cc1cc(c(c(c1)C)n2cc(cc(c2=O)C#N)C(=O)c3cc(ccc3O)Cl)C C01[X(C22H17Cl1N2O3)] 129 C01 458 N#Cc1cc(cn(c1=O)c1c(C)cc(cc1C)C)C(=O)c1cc(Cl)ccc1O N#CC1=[CH][C]([CH]N(C1=O)[C]1[C]([CH][C]([CH][C]1C)C)C)C(=O)[C]1[CH][C]([CH][CH][C]1O)Cl C[C]1[CH][C](C)[C]([C](C)[CH]1)N2[CH][C](C=C(C#N)C2=O)C(=O)[C]3[CH][C](Cl)[CH][CH][C]3O InChIKey=YLGNATWOSMXERZ-UHFFFAOYSA-N InChI=1S/C22H17ClN2O3/c1-12-6-13(2)20(14(3)7-12)25-11-16(8-15(10-24)22(25)28)21(27)18-9-17(23)4-5-19(18)26/h4-9,11,26H,1-3H3 InChI=1/C22H17ClN2O3/c1-12-6-13(2)20(14(3)7-12)25-11-16(8-15(10-24)22(25)28)21(27)18-9-17(23)4-5-19(18)26/h4-9,11,26H,1-3H3 2568.3426887575 -1635.9868304 1-A 14630.7945 102 356 458 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.83704 -20.63067 -20.56941 -20.54608 -15.65666 -15.56555 -11.38039 -11.36243 -11.34349 -11.33857 -11.31316 -11.30595 -11.28482 -11.28220 -11.27930 -11.27642 -11.27051 -11.27022 -11.26733 -11.26177 -11.26072 -11.26061 -11.25443 -11.23477 -11.23473 -11.23463 -11.23419 -11.23121 -10.57027 -8.03969 -8.03633 -8.03625 -1.45221 -1.42455 -1.41883 -1.32350 -1.22337 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2369.18 2399.85 2400.49 2460.54 2573.72 2575.02 2601.63 2604.55 2617.45 2790.13 2826.14 3749.49 4613.81 4621.75 4622.86 4697.25 4705.04 4705.31 4726.97 4741.56 4742.65 4834.23 4835.16 4837.30 4900.18 4917.07 4925.07 4948.87 5911.32 0.366142 0.390792 0.391736 0.308167 -1635.620688 -1635.596038 -1635.595094 -1635.678663 2.802918D-04 MUNgauss RevisionA2.0 retrievium 30-Jul-2020 DUDE Cc1cc(c(c(c1)C)n2cc(cc(c2=O)C#N)C(=O)c3cc(ccc3O)Cl)C C05863745 RHF 6-31G(d) (6D,10F) C1 392.092770 |X|Y|Z| 106.612259 46.381576 33.366960 54.847449 19 6 7 18 1 |36.858105| |12.610891|36.858105| |7.562015|13.732046|36.858105| |5.005699|7.861646|13.731751|36.858105| |4.453060|6.883463|8.005783|13.705808|36.858105| |5.005769|7.861926|6.852380|7.828902|13.705621|36.858105| |7.561657|13.731094|7.985693|6.852043|8.005689|13.732855|36.858105| |3.784683|5.007181|4.439953|4.986273|7.524430|12.609370|7.567342|36.858105| |3.327306|4.519795|5.143543|7.794802|13.159755|7.794417|5.143477|6.613582|53.358707| |2.945620|3.819274|4.266097|5.880584|7.920286|5.866953|4.261013|5.486209|19.266967|36.858105| |2.435546|3.006665|3.299885|4.245298|5.170670|4.247492|3.300921|4.304187|10.880193|14.019648|36.858105| |2.247862|2.735427|2.990794|3.794246|4.537555|3.795703|2.991523|3.936671|9.425050|8.031734|13.374411|36.858105| |2.398245|2.952601|3.242234|4.178299|5.085465|4.178884|3.242539|4.279929|10.786410|6.969699|7.889322|14.101222|36.858105| |2.917782|3.768258|4.204243|5.789613|7.772557|5.802691|4.209195|5.512858|18.467407|7.894858|6.671678|7.745928|13.035866|36.858105| |3.049912|3.909091|4.306872|5.628606|6.999650|5.654858|4.318419|5.229721|11.453258|5.456355|4.705209|5.346275|8.077827|15.950963|73.516695| |2.128748|2.539359|2.748981|3.363982|3.865415|3.362516|2.748228|3.485343|6.973711|4.566902|5.097394|7.866517|13.246081|7.681087|11.978466|36.858105| |1.934107|2.257049|2.418879|2.865230|3.195068|2.864071|2.418221|2.976575|5.381057|3.589607|3.955418|5.531467|7.401505|5.415815|9.367522|16.765674|53.358707| |2.190392|2.619514|2.832988|3.447701|3.946518|3.438416|2.827948|3.503986|6.998240|7.827552|12.841244|7.373914|5.007869|4.394326|6.127743|3.806315|4.316485|36.858105| |2.268576|2.697758|2.920861|3.488405|3.871378|3.401996|2.870562|3.363153|6.357992|6.958492|8.174230|5.240562|4.024321|3.814084|5.507795|3.160739|3.666651|15.889667|73.516695| |1.873233|2.181806|2.325977|2.739725|3.068140|2.769230|2.343608|2.892338|5.214507|5.002052|7.333655|6.162385|4.291106|3.577373|5.205137|3.563409|4.199015|12.656400|14.507884|36.858105| |1.719700|1.969691|2.111734|2.442431|2.634277|2.379588|2.071513|2.427948|4.289137|3.934195|5.142166|4.541577|3.443719|2.960897|4.449193|2.993033|3.638391|7.718332|11.899293|13.701378|36.858105| |1.533166|1.730585|1.837129|2.087312|2.236528|2.057393|1.817037|2.119260|3.564344|3.113591|3.887342|3.697026|2.943339|2.531035|3.900635|2.682632|3.361670|5.075397|8.092159|7.917868|13.816782|36.858105| |1.472638|1.657992|1.739679|1.967361|2.136806|1.996912|1.759615|2.101447|3.409327|2.913522|3.629698|3.617297|2.917088|2.474116|3.841490|2.726361|3.465365|4.444492|6.860244|6.843538|7.956391|13.774405|36.858105| |1.563990|1.776401|1.850850|2.109054|2.345107|2.207768|1.915147|2.378499|3.812651|3.269082|4.188243|4.272705|3.366574|2.792365|4.284510|3.122555|3.922189|4.989923|7.267836|7.910660|6.899753|7.969971|13.791074|36.858105| |1.765036|2.040185|2.135099|2.481056|2.821825|2.625387|2.223151|2.847310|4.755145|4.273257|5.930484|5.794541|4.200313|3.415514|5.058818|3.658908|4.396814|7.442704|9.658274|13.677822|7.945195|6.880974|7.928757|13.730647|36.858105| |1.877489|2.189984|2.259286|2.634431|3.103566|2.949086|2.444318|3.343775|5.316537|4.669583|6.328203|6.465454|4.799858|3.877635|5.690980|4.113860|4.853880|6.629539|8.737369|8.096525|5.264875|4.627325|5.226351|7.969905|14.122661|73.516695| |1.396626|1.553460|1.652340|1.846434|1.930658|1.781216|1.606005|1.805629|2.987060|2.538325|2.994168|2.861788|2.397014|2.122311|3.345656|2.230169|2.847555|3.688498|6.328569|4.753658|7.036036|10.939166|7.030329|4.769396|4.223993|5.781076|448.794386| |3.784711|5.007095|7.567104|12.608760|7.523699|4.985979|4.439713|3.764221|9.001332|5.509845|4.299593|3.933015|4.277844|5.488043|9.217450|3.488043|4.054362|3.524872|6.301467|2.823983|2.573802|2.189249|2.031895|2.143581|2.504187|4.590630|15.707647|36.858105| |17.535828|8.865104|6.284481|4.450165|4.002179|4.449542|6.282425|3.498190|4.191580|2.688454|2.263230|2.134975|2.310577|2.804608|5.357242|2.089904|2.610938|2.024651|3.678214|1.754417|1.613314|1.449552|1.400159|1.487702|1.667920|3.160585|10.626159|3.498693|0.500000| |17.574823|8.836684|5.646956|4.188821|3.981303|4.702775|7.103536|3.765753|4.178699|2.782023|2.324551|2.135158|2.251322|2.691565|4.938939|2.003398|2.485932|2.119673|3.919479|1.824251|1.673678|1.498083|1.444741|1.537020|1.729787|3.282271|10.952993|3.244405|0.302036|0.500000| |17.575033|8.836832|7.102650|4.702404|3.981352|4.189178|5.647438|3.244595|4.178760|2.783226|2.324394|2.134989|2.251203|2.690514|4.934505|2.003533|2.486096|2.121385|3.949248|1.818201|1.689159|1.506382|1.436617|1.511967|1.698317|3.170876|11.118072|3.765586|0.302040|0.301505|0.500000| |7.027029|8.933476|17.707389|8.955926|5.679057|4.940520|5.667486|3.549905|5.677311|3.617389|2.918857|2.676289|2.872831|3.572328|6.533953|2.494864|3.034491|2.568559|4.740244|2.144743|1.983433|1.738023|1.637939|1.722677|1.962723|3.638833|12.731596|7.057838|0.169098|0.143530|0.213699|0.500000| |7.026678|8.933100|5.667491|4.940314|5.678911|8.955906|17.706972|7.057486|5.677147|3.611809|2.920095|2.677193|2.873186|3.577717|6.556698|2.493848|3.033231|2.561838|4.620443|2.169494|1.924973|1.707982|1.667874|1.817778|2.088599|4.101905|12.160607|3.549733|0.169010|0.213762|0.143549|0.124481|0.500000| |3.323310|4.266778|3.955702|4.548533|6.665381|8.799324|5.853684|17.552088|9.134060|6.361563|5.013020|4.341590|4.429223|5.319464|8.288418|3.505361|4.035476|4.122772|7.012154|3.329859|2.727505|2.350647|2.331560|2.673015|3.277348|6.985766|15.809238|3.605882|0.084302|0.092646|0.081758|0.090079|0.152414|0.500000| |3.835713|4.777242|3.989525|4.161618|5.574082|8.882671|7.322880|17.598002|6.569992|4.241569|3.504410|3.243343|3.471328|4.236742|7.433617|2.963084|3.548939|3.001116|5.209131|2.551767|2.181765|1.933826|1.927850|2.167222|2.538502|5.246026|13.387443|3.211454|0.099096|0.110610|0.089853|0.090760|0.227237|0.302236|0.500000| |3.361118|4.312428|3.990531|4.577475|6.668982|8.863424|5.924785|17.563092|8.950207|5.169543|4.284583|4.205887|4.851334|6.348977|11.207945|4.027565|4.656868|3.389456|5.592270|2.868771|2.396003|2.111421|2.118978|2.421286|2.886960|6.137841|14.382343|3.626387|0.089410|0.091281|0.080914|0.090807|0.154236|0.301789|0.301905|0.500000| |3.131859|4.066608|4.504823|5.957281|7.530415|5.920793|4.489296|5.298522|12.624527|17.776726|9.004872|5.666814|5.007792|5.687791|7.845329|3.634216|4.065555|7.262017|13.887459|4.632950|3.797640|2.999589|2.764364|3.037253|3.880823|7.318687|20.014219|5.354327|0.077458|0.082916|0.083017|0.105912|0.105444|0.174065|0.117890|0.129236|0.500000| |1.995528|2.370625|2.566562|3.142053|3.614614|3.139545|2.565246|3.291510|6.782226|5.689262|8.780781|17.768537|9.101160|5.561229|7.622007|7.274764|7.636836|6.723965|8.473309|6.840568|5.039378|4.221578|4.246317|5.136294|6.918789|12.825129|25.395066|3.297341|0.052963|0.052983|0.052995|0.064986|0.064936|0.100348|0.077946|0.097547|0.124171|0.500000| |1.763077|2.016652|2.186279|2.525712|2.665748|2.379348|2.091063|2.370686|4.268688|3.933263|4.896343|4.168763|3.254947|2.885966|4.358511|2.807241|3.409191|7.262466|12.931750|8.950042|17.762415|8.936310|5.656575|4.969687|5.659125|7.565053|53.661606|2.706086|0.045726|0.047491|0.048522|0.057504|0.053650|0.073384|0.059232|0.064275|0.108679|0.122388|0.500000| |1.360279|1.517176|1.585282|1.773418|1.910862|1.800158|1.603925|1.892911|2.999420|2.506263|3.023706|3.056060|2.554933|2.195069|3.466176|2.444814|3.169039|3.554579|5.658892|4.939131|5.657696|8.923251|17.748653|8.932757|5.644396|7.495412|53.666714|1.830111|0.036076|0.037139|0.036918|0.041688|0.042479|0.057727|0.048723|0.053152|0.066446|0.098254|0.124354|0.500000| |1.494265|1.686780|1.741089|1.966015|2.192102|2.095272|1.827114|2.288256|3.520755|2.931582|3.627541|3.811128|3.139362|2.621831|4.091244|3.003534|3.853928|4.059723|6.069872|5.632135|4.964799|5.661210|8.938664|17.701941|8.912587|12.823271|31.592123|1.979069|0.039693|0.040932|0.039976|0.045010|0.048590|0.070902|0.058509|0.065349|0.075590|0.125533|0.107792|0.215623|0.500000| |1.760692|2.029852|2.073751|2.380606|2.780484|2.693350|2.266356|3.089053|4.625358|3.868786|4.887876|5.228603|4.221929|3.460756|5.247604|3.848369|4.707514|4.990388|7.054121|6.029634|4.426186|4.177305|4.996861|7.805685|9.977759|35.730734|24.350719|2.324476|0.046629|0.048295|0.046383|0.052437|0.060161|0.098911|0.077292|0.089783|0.096235|0.164061|0.100931|0.117070|0.232184|0.500000| |3.327575|4.271312|5.864359|8.800139|6.651349|4.544289|3.956174|3.601232|9.092872|6.376502|4.988222|4.320290|4.408727|5.272734|8.200257|3.496547|4.027087|4.149759|7.566783|3.216625|2.945783|2.448782|2.230825|2.336506|2.760038|4.960438|17.488868|17.551470|0.084390|0.081842|0.092812|0.152838|0.090088|0.100043|0.085135|0.095416|0.176454|0.100259|0.087701|0.055282|0.059049|0.068751|0.500000| |3.356396|4.306982|5.912837|8.859920|6.679593|4.579953|3.988818|3.630124|8.985967|5.210334|4.295674|4.216256|4.865288|6.332867|11.083414|4.041751|4.669849|3.419023|5.877952|2.807023|2.546413|2.187186|2.049385|2.172348|2.527483|4.657525|15.633016|17.563245|0.089270|0.080833|0.091135|0.153813|0.090773|0.095725|0.085715|0.101475|0.130722|0.098045|0.073343|0.051383|0.055986|0.065869|0.301727|0.500000| |3.836330|4.777834|7.323890|8.883006|5.573924|4.161767|3.989750|3.211670|6.569292|4.251495|3.498182|3.240126|3.471624|4.225681|7.392235|2.967804|3.554873|3.014883|5.483461|2.487228|2.320895|2.003171|1.855776|1.933595|2.217303|4.021694|14.665573|17.599035|0.099189|0.089837|0.110579|0.227297|0.090765|0.085179|0.078734|0.085701|0.118733|0.078067|0.068302|0.046866|0.049803|0.057189|0.302313|0.301965|0.500000| 1634.250882 -8978.675300 3326.086911 -185.992239 -4204.329745 2568.342874 -1635.986872 2.001062 BC43EC27D7FFFFF9 4440F2A759D3CC0B 43C54495C60ECDDC 418A20E000000000 339348836134A5D1 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