Version2.4 2021-06-08T12:25:42Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 25-Apr-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2cccc(c2)OCc3ccc(cc3)C)c4c(cccc4Cl)Cl C40109282 RHF 6-31G(d) (6D,7F) CCCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2cccc(c2)OCc3ccc(cc3)C)c4c(cccc4Cl)Cl C01[X(C29H26Cl2N1O4)] 180 C1 600 CCCCN1C(=O)C(=C([C@H]1c1c(Cl)cccc1Cl)C(=O)c1cccc(c1)OCc1ccc(cc1)C)[O-] CCCCN1C(=O)C(=C([C@H]1c1c(Cl)cccc1Cl)C(=O)c1cccc(c1)OCc1ccc(cc1)C)[O-] CCCCN1[C@H](c2c(Cl)cccc2Cl)C(=C([O-])C1=O)C(=O)c3cccc(OCc4ccc(C)cc4)c3 InChIKey=FRZFOVPOIDZXPE-AREMUKBSSA-M InChI=1S/C29H27Cl2NO4/c1-3-4-15-32-26(24-22(30)9-6-10-23(24)31)25(28(34)29(32)35)27(33)20-7-5-8-21(16-20)36-17-19-13-11-18(2)12-14-19/h5-14,16,26,34H,3-4,15,17H2,1-2H3/p-1/t26-/m1/s1 InChI=1/C29H27Cl2NO4/c1-3-4-15-32-26(24-22(30)9-6-10-23(24)31)25(28(34)29(32)35)27(33)20-7-5-8-21(16-20)36-17-19-13-11-18(2)12-14-19/h5-14,16,26,34H,3-4,15,17H2,1-2H3/p-1/t26-/m1/s1/fC29H26Cl2NO4/h34h/q-1 CCCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2cccc(c2)OCc3ccc(cc3)C)c4c(cccc4Cl)Cl C01[X(C29H26Cl2N1O4)] 180 C01 600 CCCCN1C(=O)C(=C([C@H]1c1c(Cl)cccc1Cl)C(=O)c1cccc(c1)OCc1ccc(cc1)C)[O-] CCCCN1C(=O)[C]([C]([C](=O)[C]2[CH][CH][CH][C]([CH]2)OC[C]2[CH][CH][C]([CH][CH]2)C)[C@H]1[C]1[C]([CH][CH][CH][C]1Cl)Cl)=O CCCCN1[C@H]([C]2[C](Cl)[CH][CH][CH][C]2Cl)[C](C(=O)[C]3[CH][CH][CH][C]([CH]3)OC[C]4[CH][CH][C](C)[CH][CH]4)C(=O)C1=O InChIKey=QHFDVVHMXQPUII-AREMUKBSSA-N InChI=1S/C29H26Cl2NO4/c1-3-4-15-32-26(24-22(30)9-6-10-23(24)31)25(28(34)29(32)35)27(33)20-7-5-8-21(16-20)36-17-19-13-11-18(2)12-14-19/h5-14,16,26H,3-4,15,17H2,1-2H3/t26-/m1/s1 InChI=1/C29H26Cl2NO4/c1-3-4-15-32-26(24-22(30)9-6-10-23(24)31)25(28(34)29(32)35)27(33)20-7-5-8-21(16-20)36-17-19-13-11-18(2)12-14-19/h5-14,16,26H,3-4,15,17H2,1-2H3/t26-/m1/s1 4159.4243203067 -2386.2100555 1-A 24649.6224 137 463 600 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.74248 -104.72382 -20.50698 -20.39469 -20.36719 -20.35876 -15.46301 -11.22229 -11.22001 -11.21659 -11.20485 -11.19918 -11.18158 -11.17555 -11.17460 -11.17304 -11.17300 -11.17175 -11.17158 -11.16945 -11.16820 -11.16693 -11.16565 -11.16520 -11.16295 -11.15470 -11.15370 -11.14289 -11.13738 -11.13737 -11.13674 -11.12965 -11.12416 -11.12141 -11.11925 -11.04766 -10.47587 -10.45701 -7.94523 -7.94202 -7.94193 -7.92642 -7.92299 -7.92292 -1.33697 -1.26175 -1.21531 -1.19643 -1.14754 -1.11503 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1454.42 1468.51 1471.54 1534.93 1553.78 1561.08 1568.26 1574.50 1576.81 1592.39 1600.05 1607.32 1635.01 1664.92 1674.82 1686.67 1703.62 1709.12 1718.83 1728.99 1729.99 1740.45 1768.93 1775.03 1783.96 1828.81 1848.98 1857.84 1880.56 1883.16 1892.73 1903.78 1913.67 1929.91 1931.97 1943.71 1974.25 2010.68 2030.73 2041.83 2043.28 2076.73 2088.32 2104.50 2144.27 2179.27 2190.95 2216.13 2228.41 2247.84 2253.04 2262.94 2273.65 2280.99 2296.14 2314.94 2321.04 2349.52 2353.93 2355.51 2363.19 2365.32 2368.47 2378.38 2383.69 2407.74 2441.49 2528.68 2550.34 2557.24 2566.17 2591.30 2612.12 2630.67 2805.76 2828.68 4570.98 4581.59 4592.35 4601.39 4607.31 4623.15 4634.32 4638.27 4671.57 4674.72 4678.99 4688.24 4706.57 4715.10 4720.34 4800.47 4816.10 4819.23 4832.32 4848.31 4869.06 4881.93 4890.83 4895.48 4899.15 4901.60 0.521784 0.554037 0.554982 0.450270 -2385.688272 -2385.656018 -2385.655074 -2385.759786 3.512058D-04 MUNgauss RevisionA2.1 retrievium 08-Jun-2021 DUDE CCCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2cccc(c2)OCc3ccc(cc3)C)c4c(cccc4Cl)Cl C40109282 RHF 6-31G(d) (6D,10F) C1 522.123889 |X|Y|Z| 56.873834 48.967771 137.901833 72.688263 26 6 7 8 24 1 1 |36.858105| |12.461996|36.858105| |7.475434|12.455613|36.858105| |4.872755|7.498356|12.457928|36.858105| |3.782485|4.963395|7.653462|13.174864|53.358707| |3.133170|3.886543|5.297577|7.444183|17.810884|36.858105| |2.953004|3.709889|4.707318|6.877998|12.571012|17.645616|0.500000| |2.633431|3.110204|4.044735|5.099135|11.099553|12.507193|0.243757|36.858105| |2.702496|3.172818|4.164087|5.116347|11.101287|7.922058|0.169852|13.438019|36.858105| |3.360472|4.150234|5.880994|7.803451|19.143027|8.103073|0.175371|8.074038|12.381933|36.858105| |3.492322|4.254078|5.731522|6.797292|11.451340|5.446057|0.129867|5.405077|7.727720|15.860365|73.516695| |2.409240|2.744668|3.445720|3.989333|7.496368|5.291904|0.124084|7.885967|15.793804|7.985824|11.739861|73.516695| 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|8.863972|17.491113|8.838730|6.883315|6.280400|3.845789|0.105769|3.010321|2.963565|3.732459|6.544432|4.538573|2.516366|3.922761|2.429536|2.460699|2.253253|2.071894|2.054087|2.203895|3.323824|1.711208|1.560071|1.463076|1.348417|1.314860|1.385521|1.509809|1.207749|3.940084|3.950211|3.541241|3.239446|3.257715|3.566069|25.486307|31.464117|0.210793|0.173046|0.212563|0.500000| |8.867427|17.505117|8.855369|6.900522|6.321809|3.591831|0.097113|2.959244|3.091657|4.086089|7.810320|4.826697|2.438449|3.865716|2.276650|2.289267|2.064982|1.888053|1.881716|2.044279|3.046320|1.565913|1.436003|1.342899|1.245503|1.224212|1.294890|1.404603|1.130672|3.405423|3.209327|2.841223|2.675745|2.798941|3.145559|24.379723|25.515347|0.173025|0.210956|0.212667|0.303686|0.500000| |6.836539|8.838047|17.566524|8.925204|9.602292|4.790176|0.115259|3.969683|4.365884|6.381299|12.185165|6.587771|3.095454|4.880363|2.733680|2.606109|2.271424|2.096125|2.161583|2.441480|3.491388|1.748051|1.606356|1.477903|1.370445|1.362803|1.463406|1.595540|1.253446|4.520515|3.771855|3.261563|3.228468|3.686711|4.459256|38.210221|26.610977|0.168194|0.202976|0.139885|0.173391|0.211802|0.500000| |6.856642|8.844242|17.528644|8.860552|9.442614|5.442187|0.130373|4.092464|4.022891|5.232440|8.538351|5.903380|3.258048|4.995026|3.009377|2.865381|2.527676|2.355747|2.434791|2.727654|3.928598|1.957532|1.786280|1.643144|1.511645|1.491766|1.598699|1.755465|1.361459|6.074173|5.178774|4.481751|4.412204|5.004065|6.005393|43.061945|33.551655|0.203318|0.169075|0.140078|0.211161|0.173581|0.303030|0.500000| |4.522290|6.828701|8.833835|17.570053|12.578873|7.303593|0.214064|4.743693|4.391781|5.807963|8.902169|6.188927|3.651783|5.350057|3.486728|3.606913|3.112428|2.721096|2.670480|2.958684|4.127028|2.069723|1.831817|1.680162|1.521542|1.482022|1.585219|1.765791|1.339745|6.401078|5.981429|4.443903|3.778532|3.889555|4.796934|32.224337|50.027636|0.119444|0.111122|0.108174|0.205545|0.170090|0.174302|0.212440|0.500000| |4.561705|6.931496|8.882208|17.558924|12.579029|5.813812|0.159044|4.486256|4.770329|7.338785|13.072038|6.902448|3.388569|5.158900|3.048002|3.098534|2.649343|2.327451|2.307302|2.583725|3.609770|1.818579|1.632877|1.499733|1.373681|1.351118|1.447837|1.596813|1.232954|4.605488|4.025941|3.235661|2.944401|3.152583|3.863935|29.800696|32.741370|0.111739|0.120304|0.109196|0.172594|0.209841|0.213397|0.174065|0.302515|0.500000| |2.140497|2.520826|2.936550|3.696494|6.056143|6.119483|0.215780|6.324551|4.606357|3.999486|5.813602|6.887831|6.910982|9.228818|8.901509|17.731983|8.924442|5.629345|4.953461|5.655790|6.507686|3.134743|2.549571|2.222843|1.934534|1.872509|2.059658|2.416873|1.636142|4.867749|4.657948|3.635552|3.119841|3.159579|3.765700|26.239693|42.005822|0.059218|0.056939|0.054665|0.071907|0.067931|0.076120|0.081747|0.109769|0.096171|0.500000| |1.835661|2.098010|2.324629|2.735546|4.091359|3.770122|0.123117|3.648285|2.934072|2.698097|4.155785|4.643495|4.071710|6.202515|5.642527|8.938290|17.699038|8.942694|5.666345|4.972136|7.447689|3.910545|2.985465|2.638526|2.219001|2.072885|2.233566|2.660388|1.780285|3.621377|3.965304|3.458685|2.914832|2.754670|2.995726|20.344672|38.320287|0.051490|0.048332|0.047841|0.061290|0.056168|0.059791|0.066029|0.083497|0.071399|0.215228|0.500000| |1.668806|1.846797|2.039130|2.276430|3.395379|3.070243|0.091865|3.041844|2.490493|2.270756|3.539427|4.031226|3.535817|5.694335|4.927837|5.642049|8.928057|17.749607|8.850485|5.624404|12.460133|7.430148|4.692111|3.972701|3.088668|2.778911|3.003691|3.790159|2.277780|3.236598|3.583164|3.477078|3.072730|2.832833|2.893439|19.569326|30.055125|0.047695|0.044132|0.043534|0.053642|0.048732|0.053001|0.059479|0.068124|0.058556|0.124220|0.216806|0.500000| |1.930833|2.117350|2.498076|2.736626|4.498510|4.255453|0.109564|4.969562|3.838249|3.140222|4.693938|6.226962|7.089595|12.292833|8.925035|5.651500|4.976598|5.651464|8.951297|17.748575|13.439579|4.878938|4.089565|3.184984|2.749723|2.795377|3.363157|4.267667|2.342522|4.589468|4.131290|3.847543|3.908938|4.265676|4.650670|33.726898|27.367945|0.055659|0.052406|0.048809|0.058908|0.055099|0.067305|0.074640|0.076752|0.068355|0.124214|0.107904|0.123969|0.500000| |1.579936|1.703245|1.869553|2.005173|2.959275|2.595622|0.073968|2.572487|2.167960|1.995634|3.152253|3.558111|2.941400|4.913137|3.755406|3.718998|4.566136|6.746067|6.986006|4.720897|16.545170|17.532383|8.910866|7.198851|4.743441|3.966553|4.217299|5.653542|3.029250|2.887844|3.181477|3.378604|3.203214|2.897657|2.773309|18.879739|24.400620|0.045842|0.041921|0.041266|0.049229|0.044482|0.048971|0.055534|0.059171|0.051206|0.086216|0.112933|0.228118|0.118596|0.500000| |1.467996|1.587147|1.748893|1.895086|2.837182|2.478650|0.070644|2.562413|2.176571|1.958113|3.100142|3.637136|3.033171|5.247253|3.869490|3.821576|4.684183|6.909131|7.224767|4.887822|16.606996|17.512543|8.903126|6.369383|4.497399|3.986589|4.459476|6.246111|3.041961|2.630472|2.769142|2.794623|2.669973|2.534870|2.517624|17.866684|21.581173|0.042152|0.039308|0.038354|0.045412|0.041924|0.046363|0.051212|0.055185|0.049030|0.088340|0.115100|0.226402|0.122674|0.301822|0.500000| |1.350142|1.426445|1.536700|1.611578|2.335562|1.964151|0.055323|1.957666|1.718920|1.603933|2.590910|2.881487|2.178950|3.757549|2.571862|2.529740|2.911190|3.669973|3.803189|3.050611|8.538241|7.044514|8.918698|17.683225|8.936642|5.635632|4.977921|5.661911|4.088694|2.154678|2.323871|2.503023|2.470993|2.268091|2.133960|15.146504|17.905326|0.039211|0.036028|0.035628|0.041043|0.037449|0.040679|0.045417|0.047010|0.041684|0.061892|0.076059|0.116818|0.082143|0.217014|0.171386|0.500000| |1.204702|1.253323|1.342054|1.384512|1.997764|1.640388|0.045527|1.652071|1.487659|1.393214|2.280554|2.532405|1.816976|3.201966|2.047919|1.975297|2.168429|2.574020|2.740722|2.378707|5.946504|4.103976|5.635703|8.933695|17.692591|8.918923|5.667290|4.965328|6.970660|1.785645|1.878097|2.020183|2.060578|1.939762|1.813706|13.313199|14.268642|0.035020|0.032409|0.031904|0.035748|0.032995|0.035934|0.039585|0.039851|0.036036|0.049460|0.056948|0.077203|0.066674|0.112820|0.105103|0.216851|0.500000| |1.284338|1.336414|1.468602|1.513983|2.255871|1.860795|0.050125|1.966961|1.782839|1.612728|2.623882|3.096959|2.240350|4.145999|2.439808|2.198644|2.281495|2.680514|3.156071|2.952281|7.098925|4.089911|5.642578|4.978196|5.671437|8.907533|17.687286|8.961188|7.010883|2.003859|1.993383|2.082201|2.203391|2.214977|2.107647|16.247614|14.484082|0.037258|0.035085|0.033539|0.037377|0.035193|0.040059|0.043388|0.042585|0.039282|0.054536|0.057484|0.074124|0.089977|0.097099|0.103897|0.107908|0.124286|0.500000| |1.464875|1.552437|1.735329|1.826576|2.780751|2.380512|0.064239|2.555815|2.228777|1.968276|3.131349|3.812327|3.056817|5.635453|3.518749|3.059880|3.204623|4.001532|5.240142|4.687940|13.743518|6.972343|8.929296|5.674248|4.969858|5.622907|8.931660|17.751459|4.091770|2.574071|2.553070|2.622925|2.727556|2.745571|2.664118|19.966638|18.335934|0.042420|0.039808|0.037942|0.043558|0.040754|0.046970|0.051428|0.051686|0.046953|0.072847|0.077383|0.106953|0.146034|0.143243|0.166401|0.124393|0.107779|0.216488|0.500000| |1.110962|1.147293|1.237496|1.268344|1.851977|1.499374|0.040888|1.555691|1.432011|1.322958|2.182971|2.492841|1.722885|3.145423|1.863255|1.744362|1.834072|2.104441|2.322829|2.150216|4.925137|3.019983|3.946560|4.253371|5.781046|8.830750|6.831200|4.626239|17.544936|1.601371|1.618736|1.699464|1.773898|1.749896|1.661786|12.783659|12.086929|0.032156|0.030306|0.029322|0.032221|0.030369|0.033707|0.036307|0.035819|0.033219|0.044172|0.047638|0.059988|0.062870|0.076767|0.080071|0.098394|0.148302|0.197635|0.109365|0.500000| |1.172437|1.203429|1.297361|1.317363|1.915724|1.548977|0.042011|1.589255|1.459977|1.359254|2.241098|2.523835|1.742946|3.148619|1.882033|1.751358|1.833520|2.105404|2.343654|2.180022|5.001698|3.019196|3.955446|4.334688|5.971197|8.832185|6.572312|4.548714|17.531174|1.682976|1.710041|1.828101|1.940431|1.902167|1.769687|13.517641|12.586037|0.034175|0.031927|0.030911|0.033835|0.031660|0.035266|0.038367|0.037244|0.034295|0.044297|0.047453|0.059728|0.064179|0.078633|0.076994|0.100712|0.155776|0.183464|0.107001|0.302317|0.500000| |1.110452|1.144686|1.225803|1.253112|1.811980|1.466067|0.040221|1.496427|1.372039|1.282032|2.116680|2.367705|1.639287|2.943834|1.790371|1.699640|1.809647|2.083025|2.256424|2.054033|4.771287|3.017550|3.942758|4.733548|7.213200|8.832468|5.572285|4.166127|17.567468|1.580110|1.623567|1.727914|1.796024|1.737559|1.631615|12.343975|12.203141|0.032238|0.030134|0.029415|0.032344|0.030230|0.033182|0.036050|0.035634|0.032771|0.043091|0.047416|0.060386|0.059083|0.079735|0.078997|0.112879|0.220540|0.140705|0.095958|0.301708|0.301872|0.500000| |2.710869|3.001889|3.297541|3.429584|4.666967|4.055007|0.115276|3.273628|2.733146|2.800382|4.355160|4.178676|3.158692|4.783783|3.627021|3.648204|3.711698|3.765515|3.745343|3.666563|6.107205|3.120195|2.706953|2.514493|2.197054|2.060268|2.166755|2.466069|1.806530|5.587721|8.947109|17.756219|8.913057|5.668869|4.983596|27.509969|56.162407|0.082128|0.067957|0.069290|0.092213|0.073416|0.079600|0.105521|0.109774|0.081192|0.093430|0.096084|0.098420|0.093980|0.096560|0.077615|0.072136|0.057358|0.056087|0.069635|0.046760|0.050355|0.048214|0.500000| |2.661466|2.764561|3.100332|2.987920|4.198691|3.490011|0.090912|3.032376|2.624025|2.645040|4.171271|4.107088|2.967769|4.689361|3.204653|2.948981|2.893807|3.068834|3.360623|3.437501|5.933352|2.963137|2.754462|2.549782|2.301640|2.222963|2.360349|2.626700|1.970087|4.867883|5.661252|8.932327|17.721495|8.917689|5.649135|32.013886|31.978089|0.083546|0.068636|0.067037|0.080506|0.066976|0.078366|0.103218|0.088213|0.071004|0.075031|0.073018|0.079835|0.096169|0.087806|0.071804|0.070508|0.059664|0.062049|0.074488|0.050627|0.056330|0.051906|0.213878|0.500000| 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