Version2.1 2020-12-28T06:38:17Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 05-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(c(cc1Cl)NC(=O)COC(=O)CNC(=O)C23CC4CC(C2)CC(C4)C3)n5cncn5 C36241342 RHF 6-31G(d) (6D,7F) c1cc(c(cc1Cl)NC(=O)COC(=O)CNC(=O)C23CC4CC(C2)CC(C4)C3)n5cncn5 C01[X(C23H26Cl1N5O4)] 171 C1 551 O=C(Nc1cc(Cl)ccc1n1cncn1)COC(=O)CNC(=O)C12CC3CC(C2)CC(C1)C3 O=C(Nc1cc(Cl)ccc1n1cncn1)COC(=O)CNC(=O)C12CC3CC(C2)CC(C1)C3 Clc1ccc(n2cncn2)c(NC(=O)COC(=O)CNC(=O)C34CC5CC(CC(C5)C3)C4)c1 InChIKey=BMNZPIRECFSXHB-UHFFFAOYSA-N InChI=1S/C23H26ClN5O4/c24-17-1-2-19(29-13-25-12-27-29)18(6-17)28-20(30)11-33-21(31)10-26-22(32)23-7-14-3-15(8-23)5-16(4-14)9-23/h1-2,6,12-16H,3-5,7-11H2,(H,26,32)(H,28,30) InChI=1/C23H26ClN5O4/c24-17-1-2-19(29-13-25-12-27-29)18(6-17)28-20(30)11-33-21(31)10-26-22(32)23-7-14-3-15(8-23)5-16(4-14)9-23/h1-2,6,12-16H,3-5,7-11H2,(H,26,32)(H,28,30)/f/h26,28H c1cc(c(cc1Cl)NC(=O)COC(=O)CNC(=O)C23CC4CC(C2)CC(C4)C3)n5cncn5 C01[X(C23H26Cl1N5O4)] 171 C01 551 O=C(Nc1cc(Cl)ccc1n1cncn1)COC(=O)CNC(=O)C12CC3CC(C2)CC(C1)C3 O=C(N[C]1[CH][C]([CH][CH][C]1[N@@]1[CH][N][CH][N]1)Cl)COC(=O)CNC(=O)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3 Cl[C]1[CH][CH][C]([C]([CH]1)NC(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)N5[CH][N][CH][N]5 InChIKey=BMNZPIRECFSXHB-FSUVMKLBSA-N InChI=1S/C23H26ClN5O4/c24-17-1-2-19(29-13-25-12-27-29)18(6-17)28-20(30)11-33-21(31)10-26-22(32)23-7-14-3-15(8-23)5-16(4-14)9-23/h1-2,6,12-16H,3-5,7-11H2,(H,26,32)(H,28,30)/t14-,15+,16-,23- InChI=1/C23H26ClN5O4/c24-17-1-2-19(29-13-25-12-27-29)18(6-17)28-20(30)11-33-21(31)10-26-22(32)23-7-14-3-15(8-23)5-16(4-14)9-23/h1-2,6,12-16H,3-5,7-11H2,(H,26,32)(H,28,30)/t14-,15+,16-,23-/f/h26,28H 3296.5313720417 -1917.3515375 1-A 33249.8173 124 427 551 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26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 6 6 6 6 6 6 17 7 6 8 6 8 6 8 6 7 6 8 6 6 6 6 6 6 6 6 6 6 7 6 7 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 14.00307 12.00000 15.99491 12.00000 15.99491 12.00000 15.99491 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 6659.2704 55515.6851 60804.8645 1.00000 -0.00211 -0.00005 0.00211 1.00000 -0.00017 0.00005 0.00017 1.00000 1 0.01301 0.00156 0.00142 0.27101 0.03251 0.02968 6.14 12.03 23.14 32.33 50.94 63.71 69.74 90.30 99.63 107.89 126.09 135.26 160.81 182.39 220.75 250.20 288.89 302.93 311.47 370.75 394.68 417.24 440.29 468.77 482.23 488.64 513.66 514.11 533.99 607.09 626.86 632.34 655.74 681.74 688.34 699.99 739.44 748.40 779.74 821.74 845.13 885.37 927.38 957.33 965.24 990.00 1012.54 1014.04 1036.13 1039.90 1065.70 1078.19 1128.67 1154.79 1170.32 1175.52 1206.89 1255.09 1279.07 1290.98 1343.44 1402.90 1404.20 1406.16 1427.70 1443.66 1461.19 1466.14 1474.35 1483.51 1511.28 1517.19 1525.59 1535.40 1539.71 1543.80 1555.85 1557.66 1568.63 1615.52 1627.56 1637.70 1647.60 1649.59 1653.97 1685.19 1728.21 1744.39 1755.08 1760.48 1763.98 1769.25 1773.62 1793.06 1813.03 1825.20 1833.65 1895.13 1898.19 1900.39 1936.11 1958.71 1965.36 1985.51 2018.14 2023.66 2036.07 2041.98 2048.15 2075.24 2090.00 2094.63 2095.99 2096.29 2137.02 2139.64 2139.88 2150.97 2188.70 2190.76 2210.99 2213.37 2217.30 2229.19 2238.67 2267.13 2281.86 2293.54 2344.78 2347.88 2358.81 2366.27 2367.40 2368.23 2370.28 2402.09 2414.70 2455.94 2486.81 2528.91 2577.52 2609.59 2784.53 2881.09 2893.31 4586.42 4588.67 4588.90 4596.22 4601.45 4622.00 4626.06 4633.61 4636.35 4637.33 4648.92 4649.98 4656.61 4661.07 4664.82 4680.70 4706.01 4713.93 4751.03 4873.25 4913.19 4986.99 4991.44 4992.15 5514.04 5623.80 0.518289 0.545232 0.546176 0.452973 -1916.833248 -1916.806305 -1916.805361 -1916.898565 3.126077D-04 MUNgauss RevisionA2.0 retrievium 28-Dec-2020 DUDE c1cc(c(cc1Cl)NC(=O)COC(=O)CNC(=O)C23CC4CC(C2)CC(C4)C3)n5cncn5 C36241342 RHF 6-31G(d) (6D,10F) C1 471.167332 |X|Y|Z| 171.466382 57.287619 23.815743 61.617106 29 6 7 8 23 5 1 |36.858105| |13.792676|36.858105| |7.922600|13.771041|36.858105| |6.799278|7.889183|13.627085|36.858105| |7.886707|6.885278|7.944051|13.703174|36.858105| |13.796223|8.034183|6.938225|7.946844|13.787039|36.858105| |7.061747|4.793301|4.248040|4.774749|7.076459|10.955920|448.794386| |4.532407|5.170518|7.894523|13.587656|7.789744|5.153432|29.778439|53.358707| |3.688026|3.914805|5.177745|7.690295|6.325342|4.351444|27.716730|19.001706|36.858105| |3.653443|3.655040|4.502646|6.565722|6.583531|4.538441|30.497149|11.420821|15.999742|73.516695| |2.913188|3.147290|4.017676|5.073165|4.241473|3.254806|21.757693|10.840933|12.516186|14.179268|36.858105| |2.533302|2.642512|3.194731|3.948799|3.613771|2.865871|20.200922|7.277506|8.037424|12.749750|13.573538|73.516695| |2.173689|2.278151|2.696565|3.163905|2.902008|2.398805|17.201759|5.525142|5.286780|8.583817|8.190844|25.633410|36.858105| |2.079868|2.218378|2.633565|2.991859|2.676179|2.245281|15.937259|5.204653|4.626275|7.203389|7.223589|15.283555|16.013470|73.516695| |1.947129|1.998118|2.296170|2.668291|2.551640|2.159406|16.019914|4.397462|4.075447|7.209565|5.220199|14.509555|12.641674|14.125561|36.858105| |1.718374|1.772678|2.013391|2.272403|2.161748|1.871478|13.953400|3.662500|3.212408|5.589131|4.029830|9.488401|7.929812|12.562160|13.271372|53.358707| 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|2.831110|3.106355|3.974684|4.826055|3.957737|3.099802|20.651612|10.108448|8.805556|10.643879|17.599938|16.562319|7.118884|12.400837|4.714255|5.206571|3.042585|5.055192|2.595663|2.192395|1.935727|1.945128|2.207244|2.614183|2.150015|2.135607|1.895623|2.497194|5.565866|3.402532|4.552169|4.012042|6.454567|0.067871|0.077042|0.113291|0.232848|0.500000| |2.791828|3.068080|3.907227|4.658564|3.831286|3.037141|20.275126|9.318627|8.916878|11.418521|17.598564|16.519878|7.409506|13.369125|4.787694|5.325705|3.085069|5.085958|2.638762|2.216207|1.958937|1.928519|2.185021|2.561656|2.195690|2.239006|1.965290|2.650079|5.541626|3.574559|4.724955|3.897081|5.928104|0.067121|0.076387|0.108925|0.194717|0.302220|0.500000| |1.967790|1.999132|2.280498|2.664164|2.592102|2.199221|16.494245|4.315121|4.058196|7.559829|4.871298|13.136902|8.994680|10.990360|17.571148|12.365045|6.883607|12.266434|4.542530|3.698607|2.908924|2.680557|2.949165|3.782647|2.845060|3.119304|2.806235|4.164396|3.024153|2.033756|2.689103|2.120311|3.118861|0.049530|0.050647|0.079748|0.083607|0.116579|0.127016|0.500000| |1.955843|1.989181|2.272041|2.658593|2.583001|2.186333|16.387212|4.336586|3.984301|7.141898|4.865474|13.147049|8.988779|10.976304|17.575510|12.382580|6.938445|12.441201|4.558074|3.716389|2.917590|2.809909|3.118749|4.162940|2.844684|2.953502|2.687379|3.791709|3.012959|1.994581|2.656244|2.140181|3.181618|0.049211|0.050415|0.079577|0.085515|0.126872|0.117803|0.304682|0.500000| |1.700956|1.773677|2.023963|2.257299|2.113016|1.833209|13.524745|3.660073|3.151439|5.338031|4.058159|9.014537|7.770257|14.896612|9.130987|26.103967|9.252246|10.855461|7.280728|4.641933|3.740504|3.658327|4.597288|6.706406|4.453939|4.595712|3.657535|6.701480|2.809566|1.926232|2.648138|2.118194|3.008229|0.043160|0.045962|0.062181|0.075557|0.109275|0.113013|0.188053|0.187348|0.500000| |1.297776|1.314589|1.435991|1.573619|1.545066|1.396543|10.815106|2.381523|1.977872|3.572553|2.214067|4.618875|3.012521|5.110474|3.796684|6.486415|7.018988|12.830212|8.816064|17.567395|8.790965|5.508385|4.847370|5.511364|4.449621|5.721893|6.907909|6.920280|1.945646|1.357655|1.841275|1.426632|2.014634|0.033742|0.034408|0.045723|0.047910|0.059126|0.060790|0.105689|0.100395|0.118267|0.500000| |1.295674|1.313428|1.435945|1.574540|1.544626|1.394446|10.790436|2.388739|1.971801|3.528599|2.217435|4.625408|3.017227|5.121643|3.796509|6.486691|7.018398|12.827412|8.815906|17.567051|8.791024|6.907938|5.721882|6.920247|4.449610|4.847356|5.508391|5.511297|1.945967|1.348176|1.834164|1.435546|2.035098|0.033673|0.034381|0.045724|0.048347|0.060467|0.059809|0.099771|0.106229|0.118290|0.304743|0.500000| |1.130258|1.148591|1.244042|1.341138|1.312256|1.201432|9.314139|2.006396|1.622829|2.892111|1.800401|3.610184|2.307447|4.058902|2.692837|4.429326|4.099104|7.055637|5.501692|8.858985|17.530319|8.826068|5.518455|4.856377|4.854429|5.518455|8.826054|4.856370|1.699350|1.194933|1.635522|1.265690|1.768573|0.029596|0.030351|0.038362|0.040824|0.049161|0.049630|0.072717|0.072958|0.087131|0.213440|0.213443|0.500000| |1.104967|1.134101|1.232093|1.315125|1.270358|1.163628|8.921787|1.975521|1.574633|2.751069|1.770016|3.472626|2.239078|4.085695|2.494057|4.138284|3.526251|5.662781|4.816107|5.505442|8.787232|17.513832|8.802230|5.505278|6.920022|5.720106|6.917780|4.441663|1.704955|1.202826|1.666939|1.298201|1.796722|0.028921|0.030143|0.036764|0.040786|0.049320|0.049052|0.065046|0.067442|0.086260|0.123051|0.141112|0.212305|0.500000| |1.170546|1.196817|1.303504|1.404129|1.362531|1.241592|9.544639|2.118275|1.702122|2.983672|1.917376|3.828948|2.476681|4.427336|2.842405|4.746711|4.223278|6.900415|5.691509|6.916552|8.797147|17.515771|8.797317|6.912186|5.507753|4.841824|5.508097|4.439884|1.791163|1.251080|1.725070|1.353085|1.892294|0.030559|0.031646|0.039716|0.043583|0.053603|0.052270|0.072962|0.078968|0.095794|0.141403|0.206884|0.213128|0.302865|0.500000| |1.230155|1.275521|1.402933|1.499754|1.427674|1.293940|9.774926|2.291392|1.825473|3.125499|2.112603|4.135217|2.747506|5.192027|2.980628|5.120224|4.073724|6.090974|5.495394|4.858520|5.516156|8.818277|17.528414|8.855809|8.820494|5.511013|4.850873|4.851522|1.961317|1.375451|1.923810|1.520783|2.102171|0.031970|0.033857|0.041186|0.047939|0.060063|0.058459|0.074117|0.080212|0.113103|0.106824|0.127994|0.123458|0.212658|0.212809|0.500000| |1.382232|1.421777|1.575019|1.721725|1.653453|1.478089|11.207410|2.664100|2.181950|3.775348|2.553830|5.275045|3.602187|6.437651|4.286600|7.858932|6.930063|9.909257|8.779062|6.917704|5.719104|6.910530|8.789323|17.520686|5.507351|4.838226|4.441979|5.496765|2.167412|1.493488|2.059501|1.640945|2.318689|0.035686|0.037279|0.048503|0.055048|0.072082|0.068616|0.101823|0.120022|0.158596|0.141523|0.207415|0.128060|0.141249|0.207128|0.213368|0.500000| |1.454409|1.514277|1.696229|1.846847|1.741563|1.546282|11.541223|2.902606|2.379193|4.034903|2.886343|5.893215|4.254369|8.228160|4.740488|9.481992|6.835436|8.737734|8.719778|5.494667|4.841536|5.515962|8.835183|17.528072|6.936626|5.706044|4.438994|6.868621|2.369468|1.641174|2.285222|1.826658|2.555416|0.037359|0.039763|0.050663|0.060704|0.081671|0.079593|0.109588|0.121831|0.234135|0.122883|0.141166|0.106751|0.123387|0.141551|0.215150|0.303275|0.500000| |1.160053|1.203684|1.317508|1.397310|1.330120|1.213646|9.180322|2.117107|1.682511|2.900166|1.926148|3.722441|2.448631|4.660697|2.622225|4.442904|3.520452|5.329729|4.820230|4.449326|5.724073|6.920424|8.798620|5.509166|17.517972|8.798542|6.920375|5.509160|1.848826|1.316096|1.842251|1.431797|1.956550|0.030255|0.032089|0.038185|0.044105|0.053614|0.054666|0.068082|0.068075|0.098844|0.105912|0.105912|0.127856|0.207521|0.141358|0.212663|0.123116|0.141759|0.500000| |1.288872|1.347025|1.491808|1.589004|1.495639|1.350418|10.099538|2.446479|1.957839|3.332214|2.303844|4.467390|3.042635|6.013208|3.194092|5.644594|4.203770|5.996947|5.697964|4.449878|4.846114|5.506821|8.789030|6.920798|17.508122|8.789041|5.506821|6.920821|2.108176|1.495609|2.103035|1.647776|2.250304|0.033385|0.035794|0.042914|0.051314|0.064342|0.065994|0.080782|0.080681|0.134799|0.105961|0.105960|0.106723|0.141357|0.123090|0.212898|0.141329|0.208089|0.303014|0.500000| |1.234604|1.278144|1.403029|1.497780|1.428523|1.298081|9.820326|2.275734|1.837416|3.202260|2.105409|4.123670|2.738718|5.163360|2.980803|5.119817|4.073968|6.091680|5.495432|4.858547|5.516180|4.850894|5.511033|4.851546|8.820541|17.528667|8.818324|8.855950|1.960492|1.400719|1.944264|1.495021|2.047789|0.032116|0.033920|0.041182|0.046908|0.056963|0.060798|0.080312|0.074207|0.113052|0.127995|0.106824|0.123459|0.127840|0.106668|0.123404|0.106684|0.127802|0.212661|0.212899|0.500000| |1.174386|1.198989|1.303583|1.402507|1.363272|1.245257|9.586992|2.105863|1.711815|3.050384|1.911985|3.819763|2.470230|4.409494|2.842563|4.746399|4.223560|6.901452|5.691569|6.916629|8.797210|5.508123|4.841848|4.439919|5.507784|8.797404|17.516034|6.912272|1.790536|1.270048|1.739806|1.334808|1.852255|0.030686|0.031698|0.039713|0.042803|0.051361|0.053926|0.078863|0.073207|0.095762|0.206884|0.141404|0.213128|0.141334|0.123138|0.106668|0.105794|0.105636|0.141358|0.123091|0.212810|0.500000| |1.106880|1.135196|1.232131|1.314331|1.270713|1.165415|8.942252|1.969514|1.579168|2.781606|1.767489|3.468543|2.236237|4.077332|2.494114|4.138149|3.526340|5.663112|4.816109|5.505456|8.787262|6.917787|5.720088|4.441658|6.919986|8.802191|17.513820|5.505282|1.704631|1.212731|1.674785|1.288525|1.776066|0.028985|0.030170|0.036762|0.040401|0.048250|0.049846|0.067376|0.065173|0.086246|0.141111|0.123052|0.212306|0.207380|0.141334|0.127840|0.105801|0.105844|0.207519|0.141357|0.212657|0.302865|0.500000| |1.458842|1.516926|1.696335|1.844625|1.742495|1.550544|11.586271|2.883402|2.395156|4.134579|2.875293|5.873095|4.234757|8.159681|4.740955|9.480605|6.836248|8.739067|8.720101|5.494746|4.841582|4.439066|5.706196|6.868925|6.936754|8.835154|5.515957|17.528160|2.368594|1.666974|2.305860|1.799637|2.496234|0.037500|0.039825|0.050659|0.059440|0.077010|0.083182|0.122193|0.109656|0.233865|0.141168|0.122884|0.106751|0.105845|0.105637|0.127804|0.140538|0.204530|0.141760|0.208094|0.215146|0.141551|0.123386|0.500000| |1.388584|1.425437|1.575170|1.718747|1.654790|1.484302|11.276300|2.639523|2.202530|3.913536|2.541145|5.251130|3.582446|6.383191|4.287186|7.857596|6.931275|9.912231|8.779066|6.917511|5.718929|4.441910|4.838200|5.496801|5.507341|8.789176|6.910276|17.521202|2.166317|1.526130|2.084765|1.608622|2.246098|0.035891|0.037364|0.048498|0.053497|0.066883|0.072503|0.120079|0.102232|0.158457|0.207408|0.141519|0.128056|0.105800|0.105792|0.106684|0.122973|0.140536|0.123114|0.141331|0.213367|0.207120|0.141245|0.303283|0.500000| |4.515470|6.333769|6.791564|4.810524|3.851351|3.788169|23.018412|5.754520|3.397350|5.427929|3.030443|4.449125|2.249071|4.063290|1.937013|2.400605|1.574293|2.707648|1.451253|1.312136|1.220388|1.212545|1.318616|1.436861|1.335481|1.345343|1.233206|1.471719|12.268006|17.806406|12.261722|6.116628|8.103010|0.110723|0.196741|0.090012|0.122249|0.082860|0.089198|0.053671|0.051988|0.050115|0.036290|0.035815|0.031942|0.031945|0.033128|0.036118|0.039132|0.042773|0.034868|0.039345|0.037359|0.034079|0.032442|0.044006|0.040731|0.500000| 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