Version2.4 2021-05-19T23:51:26Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 11-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC1=C([C@@H](C(=C(O1)N)C#N)c2ccc(o2)COc3ccccc3Br)C(=O)OC C02769626 RHF 6-31G(d) (6D,7F) CC1=C([C@@H](C(=C(O1)N)C#N)c2ccc(o2)COc3ccccc3Br)C(=O)OC C01[X(C20H17Br1N2O5)] 129 C1 469 COC(=O)C1=C(C)OC(=C([C@H]1c1ccc(o1)COc1ccccc1Br)C#N)N COC(=O)C1=C(C)OC(=C([C@H]1c1ccc(o1)COc1ccccc1Br)C#N)N COC(=O)C1=C(C)OC(=C(C#N)[C@H]1c2oc(COc3ccccc3Br)cc2)N InChIKey=NAUBUPYAYCKWKV-SFHVURJKSA-N InChI=1S/C20H17BrN2O5/c1-11-17(20(24)25-2)18(13(9-22)19(23)27-11)16-8-7-12(28-16)10-26-15-6-4-3-5-14(15)21/h3-8,18H,10,23H2,1-2H3/t18-/m0/s1 InChI=1/C20H17BrN2O5/c1-11-17(20(24)25-2)18(13(9-22)19(23)27-11)16-8-7-12(28-16)10-26-15-6-4-3-5-14(15)21/h3-8,18H,10,23H2,1-2H3/t18-/m0/s1 CC1=C([C@@H](C(=C(O1)N)C#N)c2ccc(o2)COc3ccccc3Br)C(=O)OC C01[X(C20H17Br1N2O5)] 129 C01 469 COC(=O)C1=C(C)OC(=C([C@H]1c1ccc(o1)COc1ccccc1Br)C#N)N COC(=O)C1=C(C)OC(=C([C@H]1C1=[CH][CH]=C(O1)CO[C]1[CH][CH][CH][CH][C]1Br)C#N)N COC(=O)C1=C(C)OC(=C(C#N)[C@H]1c2oc(CO[C]3[CH][CH][CH][CH][C]3Br)cc2)N InChIKey=NAUBUPYAYCKWKV-SFHVURJKSA-N InChI=1S/C20H17BrN2O5/c1-11-17(20(24)25-2)18(13(9-22)19(23)27-11)16-8-7-12(28-16)10-26-15-6-4-3-5-14(15)21/h3-8,18H,10,23H2,1-2H3/t18-/m0/s1 InChI=1/C20H17BrN2O5/c1-11-17(20(24)25-2)18(13(9-22)19(23)27-11)16-8-7-12(28-16)10-26-15-6-4-3-5-14(15)21/h3-8,18H,10,23H2,1-2H3/t18-/m0/s1 3141.8982859867 -3820.318076 1-A 12751.4863 113 356 469 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.06389 -64.47502 -58.61432 -58.61243 -58.61235 -20.64457 -20.62340 -20.61771 -20.60141 -20.55340 -15.59346 -15.55091 -11.39032 -11.37416 -11.34304 -11.32094 -11.30825 -11.29443 -11.29134 -11.28735 -11.28460 -11.26635 -11.25849 -11.25531 -11.25512 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2361.83 2372.65 2379.28 2399.98 2532.65 2554.82 2580.60 2589.09 2639.37 2651.89 2732.09 2847.01 3698.54 4631.02 4638.11 4684.66 4706.98 4711.97 4738.62 4808.18 4822.43 4847.69 4872.76 4894.21 4900.34 4919.06 4942.65 4967.31 5473.98 5634.03 0.366954 0.392072 0.393016 0.306138 -3819.951122 -3819.926004 -3819.925060 -3820.011938 2.913902D-04 MUNgauss RevisionA2.1 retrievium 19-May-2021 DUDE CC1=C([C@@H](C(=C(O1)N)C#N)c2ccc(o2)COc3ccccc3Br)C(=O)OC C02769626 RHF 6-31G(d) (6D,10F) C1 444.032083 |X|Y|Z| 51.915989 42.763873 90.706470 58.614555 19 6 8 16 3 |36.858105| |12.715649|36.858105| |7.371443|14.324503|36.858105| |4.833481|7.679965|12.514902|36.858105| |4.104079|5.840040|8.954835|17.633741|0.500000| |4.520492|6.897327|7.679200|12.584901|0.247416|36.858105| |5.328869|8.074018|6.895320|7.696666|0.161329|14.243604|36.858105| |8.251873|13.927554|8.122077|6.777253|0.142585|8.158944|14.228053|73.516695| |4.290999|5.443550|4.649919|5.042957|0.117514|7.870761|14.011858|15.244926|53.358707| |3.391948|4.556241|5.007491|7.475573|0.193304|13.348146|7.983541|9.330549|9.030652|36.858105| |2.826121|3.583434|3.882571|5.319980|0.147791|7.423035|5.571688|7.185276|7.196928|16.721290|53.358707| |4.018272|5.629436|7.631408|12.658354|0.252425|7.682534|5.681529|9.274398|5.705339|5.975426|6.407174|36.858105| |3.179874|4.073419|5.201921|7.277148|0.192053|5.324887|4.144894|6.788243|4.539760|4.889094|5.777732|14.212092|36.858105| |2.901527|3.545744|4.163847|5.124889|0.129217|4.251787|3.616573|6.083196|4.142949|3.964451|4.851686|8.575726|13.214782|36.858105| |3.298895|4.061533|4.544924|5.329148|0.123875|4.599591|4.131147|7.130479|4.688674|4.048666|4.803103|8.754828|8.580636|14.225616|36.858105| |4.177433|5.630443|6.460775|7.870154|0.160554|6.418455|5.661796|9.831268|5.883225|5.011179|5.535105|14.138604|8.646058|8.648801|14.157245|73.516695| |3.039224|3.515891|3.653252|3.949477|0.093843|3.669472|3.558324|6.349055|4.270791|3.289241|4.009867|5.349634|5.152304|7.341521|12.818760|14.066040|36.858105| |2.988984|3.455429|3.433300|3.752758|0.088438|3.790972|3.836366|6.668965|4.812353|3.462255|4.248729|4.714661|4.323931|5.448752|8.125396|11.995400|13.528064|73.516695| |2.775913|3.057911|2.936736|3.074263|0.073861|3.155052|3.321157|5.942946|4.349810|2.902108|3.619627|3.609998|3.330016|3.984990|5.290750|8.483159|7.994034|25.260182|36.858105| |2.498152|2.663400|2.577555|2.634750|0.064685|2.627564|2.734779|4.995195|3.570118|2.427802|3.061899|3.069734|2.920929|3.518600|4.421592|6.906803|6.665700|14.058074|13.721816|36.858105| |2.269360|2.355342|2.246027|2.262752|0.056246|2.285866|2.413798|4.437278|3.228325|2.130238|2.713783|2.542901|2.417280|2.802212|3.359736|5.492574|4.500155|9.255662|7.909054|13.738969|36.858105| |2.244674|2.316307|2.170158|2.185802|0.054318|2.267503|2.444323|4.472524|3.365674|2.126371|2.720211|2.392927|2.242186|2.525210|2.998918|5.097814|3.785565|8.192445|6.816261|7.921724|13.795538|36.858105| |2.439138|2.561286|2.370932|2.417033|0.059396|2.580580|2.836010|5.114251|3.995374|2.423312|3.088659|2.623001|2.411206|2.681299|3.231028|5.641151|3.987748|9.376207|7.893125|6.889006|7.979955|13.739605|36.858105| |2.731708|2.973742|2.771505|2.886935|0.069588|3.105933|3.402654|6.030894|4.708213|2.890797|3.632882|3.211969|2.907969|3.284406|4.135887|7.205530|5.264164|14.474373|13.661236|7.967922|6.913359|7.943536|13.812025|36.858105| |2.921084|3.304562|3.038760|3.276214|0.078159|3.830861|4.371372|7.209670|6.547052|3.644954|4.567398|3.485902|3.055224|3.260327|3.992495|7.539733|4.393765|11.298457|6.660330|4.591318|4.095447|4.600586|6.718300|10.046891|2539.412838| |5.943027|7.587161|12.795036|7.567077|0.202983|5.014951|4.494725|9.021875|4.656893|3.831586|4.325286|5.995948|4.794853|3.854876|3.963977|8.911561|3.238400|5.209072|2.551416|2.322636|2.041911|1.947725|2.075929|2.372835|85.098918|36.858105| |4.352800|5.348107|8.118731|6.887270|0.219578|4.564856|3.880822|7.232793|4.151257|3.736869|4.329212|5.786901|5.109196|3.917568|3.771977|8.025165|3.028323|4.827796|2.352484|2.157316|1.897725|1.803501|1.912085|2.177970|78.045773|15.990222|73.516695| |6.563662|6.651049|7.984828|5.143501|0.135060|3.919242|3.788349|8.010554|4.122077|3.103385|3.599150|4.496650|3.781582|3.284116|3.456142|7.416864|2.992891|4.814933|2.429739|2.260600|2.015017|1.918888|2.018265|2.265266|79.210808|14.395174|15.373451|73.516695| |4.544025|4.453120|5.162823|3.937551|0.109395|3.116171|2.976849|6.001940|3.377581|2.608150|3.118235|3.633006|3.289395|2.909748|2.957203|5.971664|2.606945|4.161444|2.126145|2.021267|1.820530|1.724697|1.787691|1.976549|68.097570|8.160758|12.983416|23.866141|36.858105| |17.552777|9.026262|5.882442|4.261239|0.099620|4.080212|4.900025|13.242506|5.617318|3.140907|3.608501|3.808766|3.052234|2.892761|3.385787|7.488165|3.249208|5.738054|3.067056|2.769679|2.526518|2.503283|2.716024|3.027582|107.149689|4.856831|6.629968|9.577298|3.983134|0.500000| |17.565508|9.028150|5.836754|4.231142|0.103107|4.235393|5.160332|13.526716|6.016522|3.277542|3.763930|3.467661|2.808958|2.562995|2.867652|6.300188|2.668635|4.773788|2.530501|2.277739|2.104001|2.116057|2.313643|2.552469|95.054846|4.812497|6.685948|9.114408|3.864189|0.302522|0.500000| |17.758937|8.840669|6.792412|4.422482|0.109010|3.908581|4.283793|10.380047|4.784670|3.035040|3.502606|3.760641|3.070659|2.792434|3.099418|6.764467|2.844625|4.839397|2.529988|2.328616|2.121004|2.072392|2.209832|2.448667|86.916330|6.602923|8.397560|15.455329|5.755291|0.300459|0.299485|0.500000| |3.540378|4.399977|4.022441|4.627684|0.111347|7.214031|9.492204|10.893652|26.008581|7.387653|8.537908|4.020721|3.308604|3.040236|3.381968|7.281828|3.079309|6.269209|3.167783|2.583741|2.335528|2.443102|2.919481|3.455484|170.765064|3.075574|5.020759|4.814748|2.268699|0.095406|0.099979|0.083510|0.500000| |4.368738|5.159826|4.205040|4.292013|0.100414|5.898761|9.557439|14.556988|26.009989|4.999465|5.713964|3.745472|3.026339|2.850169|3.289618|7.193084|3.119936|6.373490|3.359040|2.750122|2.521254|2.677127|3.230069|3.762782|181.122621|3.175572|4.977469|5.167662|2.391125|0.122104|0.126571|0.097842|0.316168|0.500000| |2.875554|3.598950|4.606232|6.293601|0.191779|4.726649|3.659568|5.957952|4.100198|4.601898|5.667819|8.837455|17.805888|8.431575|5.846261|10.466054|4.039297|6.236416|2.819435|2.523395|2.136462|1.996545|2.133057|2.515947|90.508966|4.511162|9.204715|6.308647|3.199873|0.075567|0.071812|0.078360|0.083729|0.075518|0.500000| |2.508471|2.961944|3.397019|4.022196|0.105631|3.472339|3.022865|5.108202|3.579850|3.358165|4.266188|5.843709|8.435135|17.791983|8.831777|10.464096|6.335355|8.517718|3.675742|3.376610|2.714058|2.419897|2.522565|3.024270|99.704195|3.252280|5.975971|5.070448|2.610616|0.069792|0.062380|0.067761|0.073688|0.069054|0.192777|0.500000| |3.270124|3.659423|3.717139|3.768604|0.089374|3.439330|3.431615|6.433913|4.100189|2.998860|3.627927|4.853656|4.506839|5.835523|8.971232|12.506864|17.555344|16.570640|7.389023|6.934096|4.742829|3.893208|3.969551|5.010121|137.248059|3.351923|5.445805|5.697032|2.782419|0.099678|0.078403|0.085677|0.080240|0.084643|0.100736|0.142004|0.500000| |2.608853|2.955128|3.101139|3.363843|0.082959|3.129791|2.998660|5.293686|3.677569|2.907513|3.642858|4.447278|4.641817|6.895582|9.037006|10.245958|17.580994|16.438759|6.777760|6.507468|4.443092|3.623120|3.668872|4.594778|128.566941|2.847451|4.855185|4.717149|2.379890|0.076709|0.064561|0.068954|0.074684|0.074415|0.105447|0.191313|0.300170|0.500000| |2.429661|2.593364|2.564259|2.620194|0.064879|2.541013|2.586980|4.734128|3.313283|2.347274|2.963116|3.117654|3.044484|3.781731|4.684396|6.957645|7.364408|12.633012|8.910081|17.755165|8.942997|5.651991|4.963449|5.654342|129.694492|2.360125|3.932005|4.093112|2.081994|0.074122|0.061006|0.063931|0.066517|0.069812|0.073020|0.103185|0.220558|0.223392|0.500000| |2.090337|2.143632|2.059173|2.059671|0.051774|2.055390|2.151201|3.970645|2.864521|1.921897|2.460570|2.305334|2.221201|2.566578|2.996409|4.875619|3.902474|7.473918|5.644037|8.951169|17.720948|8.925156|5.659949|4.973272|113.198312|1.906561|3.169258|3.375673|1.739448|0.064327|0.053920|0.054996|0.057492|0.061733|0.055141|0.070114|0.115966|0.110670|0.217074|0.500000| |2.057290|2.092851|1.958198|1.959345|0.049175|2.032818|2.191594|4.018740|3.042912|1.917857|2.470390|2.114293|1.991427|2.212012|2.567752|4.404436|3.130007|6.502996|4.923755|5.633579|8.901941|17.733761|8.916162|5.652806|130.389539|1.775238|2.932133|3.131372|1.597482|0.063482|0.054423|0.053095|0.061361|0.067292|0.049859|0.059295|0.089749|0.084291|0.124209|0.214107|0.500000| |2.343779|2.441731|2.239999|2.279672|0.056389|2.477330|2.757870|4.941522|4.005379|2.349435|3.017648|2.415618|2.213783|2.406842|2.838745|5.067538|3.339488|7.592895|5.638288|4.962966|5.660905|8.896962|17.749788|8.979304|222.302973|1.957717|3.208774|3.386086|1.689942|0.072062|0.062843|0.058747|0.081741|0.091283|0.055027|0.062902|0.091986|0.085682|0.107746|0.124180|0.214411|0.500000| |4.068901|4.053047|4.723013|3.746931|0.108461|3.012957|2.846242|5.603971|3.260133|2.567966|3.097041|3.352517|3.076454|2.676399|2.672417|5.376014|2.347447|3.803013|1.945814|1.842951|1.670593|1.594968|1.659521|1.828029|63.863735|7.222320|12.935065|16.418312|17.641072|0.097392|0.100746|0.138658|0.061167|0.063532|0.085401|0.067257|0.068359|0.060018|0.052471|0.044352|0.041220|0.043895|0.500000| |3.880416|3.967168|4.723786|3.845370|0.107704|2.996844|2.808206|5.527413|3.197734|2.549309|3.072068|3.754573|3.532258|3.147196|3.128848|6.137239|2.734404|4.263689|2.161221|2.071558|1.850921|1.733295|1.783982|1.978725|67.302776|7.221167|12.973547|16.434559|17.644309|0.098214|0.091985|0.128440|0.060444|0.062766|0.096110|0.079107|0.081030|0.070122|0.060071|0.049336|0.044479|0.046521|0.300275|0.500000| |4.451317|4.044722|4.343570|3.358626|0.091482|2.776639|2.729980|5.586756|3.163869|2.344150|2.825438|3.144260|2.855468|2.608218|2.694929|5.366684|2.451608|3.944474|2.052586|1.974200|1.798634|1.706412|1.755529|1.917731|65.312996|5.952829|9.266621|16.927228|17.659868|0.111517|0.106238|0.161662|0.058904|0.063199|0.076472|0.065749|0.073700|0.062412|0.056396|0.048022|0.044159|0.046188|0.298478|0.298533|0.500000| 3818.225805 -15362.760503 4834.301384 -254.196759 -6964.430074 3141.898512 -3822.531562 2.001128 4062000000000007 446192BF231BE073 43E3E7ECE611FBFA 41749C0000000002 37C16C2614EA0800 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