Version2.4 2021-05-06T12:10:30Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 08-Apr-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H]1CN(c2ccc(cc2O1)N)CCOc3ccc(cc3)OC C19760647 RHF 6-31G(d) (6D,7F) C[C@@H]1CN(c2ccc(cc2O1)N)CCOc3ccc(cc3)OC C01[X(C18H22N2O3)] 129 C1 389 COc1ccc(cc1)OCCN1C[C@@H](C)Oc2c1ccc(c2)N COc1ccc(cc1)OCCN1C[C@@H](C)Oc2c1ccc(c2)N COc1ccc(OCCN2C[C@@H](C)Oc3cc(N)ccc23)cc1 InChIKey=CLNQXLFOLOCLSE-CYBMUJFWSA-N InChI=1S/C18H22N2O3/c1-13-12-20(17-8-3-14(19)11-18(17)23-13)9-10-22-16-6-4-15(21-2)5-7-16/h3-8,11,13H,9-10,12,19H2,1-2H3/t13-/m1/s1 InChI=1/C18H22N2O3/c1-13-12-20(17-8-3-14(19)11-18(17)23-13)9-10-22-16-6-4-15(21-2)5-7-16/h3-8,11,13H,9-10,12,19H2,1-2H3/t13-/m1/s1 C[C@@H]1CN(c2ccc(cc2O1)N)CCOc3ccc(cc3)OC C01[X(C18H22N2O3)] 129 C01 389 COc1ccc(cc1)OCCN1C[C@@H](C)Oc2c1ccc(c2)N CO[C]1[CH][CH][C]([CH][CH]1)OCCN1C[C@@H](C)O[C]2[C]1[CH][CH][C]([CH]2)N CO[C]1[CH][CH][C]([CH][CH]1)OCCN2C[C@@H](C)O[C]3[CH][C](N)[CH][CH][C]23 InChIKey=CLNQXLFOLOCLSE-CYBMUJFWSA-N InChI=1S/C18H22N2O3/c1-13-12-20(17-8-3-14(19)11-18(17)23-13)9-10-22-16-6-4-15(21-2)5-7-16/h3-8,11,13H,9-10,12,19H2,1-2H3/t13-/m1/s1 InChI=1/C18H22N2O3/c1-13-12-20(17-8-3-14(19)11-18(17)23-13)9-10-22-16-6-4-15(21-2)5-7-16/h3-8,11,13H,9-10,12,19H2,1-2H3/t13-/m1/s1 1853.8951106575 -1027.8799824 1-A 12378.0737 84 305 389 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.58611 -20.58441 -20.57403 -15.56132 -15.55278 -11.29047 -11.28993 -11.28982 -11.28286 -11.28060 -11.28046 -11.25991 -11.25962 -11.25174 -11.25000 -11.23293 -11.23146 -11.22943 -11.22806 -11.22291 -11.21433 -11.20819 -11.20706 -1.41691 -1.41282 -1.41080 -1.24860 -1.21277 -1.14967 -1.12063 -1.06040 -1.04005 -1.02512 -1.00262 -0.99801 -0.96134 -0.94263 -0.92265 -0.86194 -0.84835 -0.83473 -0.81218 -0.79567 -0.76111 -0.73507 -0.71908 -0.70782 -0.70058 -0.69415 -0.67911 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 2461.8509 20245.9083 21557.0933 0.99999 -0.00087 -0.00482 0.00085 0.99999 -0.00405 0.00483 0.00405 0.99998 1 0.03518 0.00428 0.00402 0.73308 0.08914 0.08372 23.16 30.83 44.04 82.96 98.20 125.15 137.02 182.94 224.80 265.94 278.03 306.47 344.35 350.07 370.81 391.46 403.17 415.47 449.79 537.76 571.71 604.43 616.68 621.36 663.88 680.44 727.95 738.47 747.82 775.31 820.29 834.30 848.14 937.01 971.15 1007.70 1037.92 1090.95 1130.29 1135.81 1157.32 1177.24 1198.19 1298.98 1310.39 1316.39 1359.51 1365.62 1387.00 1436.52 1463.82 1474.89 1492.88 1495.17 1538.92 1567.62 1578.61 1592.36 1619.51 1696.35 1699.08 1729.62 1734.42 1756.07 1770.19 1796.19 1819.00 1842.66 1852.38 1863.02 1870.59 1887.75 1916.55 1917.39 1941.03 1969.10 2011.85 2014.45 2024.38 2070.13 2091.87 2099.17 2102.33 2112.49 2155.68 2201.78 2244.88 2254.83 2279.03 2285.08 2303.47 2343.78 2346.69 2348.53 2365.38 2372.61 2374.48 2383.97 2390.73 2423.19 2438.86 2445.16 2567.44 2574.37 2630.06 2638.43 2656.06 4501.89 4510.59 4607.43 4614.66 4623.68 4634.78 4664.36 4693.35 4708.92 4719.09 4736.07 4764.65 4782.56 4826.49 4853.26 4867.87 4879.42 4892.24 4904.45 4905.28 5438.76 5577.49 0.406579 0.426660 0.427604 0.355384 -1027.473404 -1027.453322 -1027.452378 -1027.524598 2.422271D-04 MUNgauss RevisionA2.1 retrievium 06-May-2021 DUDE C[C@@H]1CN(c2ccc(cc2O1)N)CCOc3ccc(cc3)OC C19760647 RHF 6-31G(d) (6D,10F) C1 314.163043 |X|Y|Z| 103.584360 34.577384 21.277377 42.396969 19 6 7 8 16 1 2 |36.858105| |12.563175|36.858105| |8.868220|17.542404|0.500000| |7.518758|12.546848|0.249245|36.858105| |5.035080|7.892485|0.202675|13.170380|53.358707| |4.539039|6.913364|0.176503|7.964014|18.319489|36.858105| |3.416156|4.605221|0.123451|5.165374|10.474633|13.716395|36.858105| |3.013044|3.843054|0.103428|3.970323|6.923256|7.838188|13.744046|36.858105| |3.197586|4.003895|0.106353|3.825146|6.105944|6.726857|7.915475|13.748567|36.858105| |4.080638|5.300427|0.135780|4.652775|6.989583|7.847050|6.945884|8.009650|13.720380|36.858105| |5.274774|8.084642|0.193600|6.986839|10.654005|13.607538|8.037176|6.919428|7.900960|13.798775|36.858105| |8.099552|13.509740|0.259896|7.950328|9.193700|7.906962|5.242637|4.641280|5.274202|8.202899|14.072994|73.516695| |2.689171|3.175262|0.085188|3.008161|4.590945|4.500036|5.154425|7.840071|13.587342|7.858931|5.160015|7.137802|53.358707| |3.813262|5.063194|0.134574|7.692182|17.914512|7.839173|6.660239|4.493607|3.747450|3.932601|5.141895|8.014639|4.019043|36.858105| |3.633059|4.436211|0.120257|6.546358|10.353443|5.023891|4.360837|3.312325|2.908545|3.084392|3.870713|6.600253|3.268705|12.549213|36.858105| |3.662473|4.447130|0.130186|5.909281|8.967924|4.516446|3.890524|3.044159|2.728279|2.920638|3.637522|6.375370|3.096540|8.013779|13.632859|73.516695| |3.230538|3.637549|0.106419|4.471225|6.192739|3.435937|3.047087|2.502463|2.289684|2.441139|2.935415|5.281645|2.669723|5.201971|8.001155|24.979508|36.858105| |3.036381|3.352396|0.102186|3.792360|5.218525|3.052148|2.730400|2.302168|2.138613|2.282373|2.695368|4.902794|2.524104|4.060538|5.251754|14.530598|13.634900|36.858105| |2.625191|2.780886|0.083301|3.058158|4.118836|2.509049|2.283688|1.975190|1.854895|1.968768|2.272262|4.162315|2.228550|3.187240|3.984148|9.406627|7.924760|13.897501|36.858105| |2.422177|2.517941|0.073172|2.815030|3.743683|2.296465|2.107893|1.833470|1.721544|1.818755|2.084257|3.815770|2.081822|2.962533|3.776945|8.170969|6.822374|7.922785|13.631932|36.858105| |2.516933|2.631590|0.074689|3.059580|4.055796|2.445544|2.242101|1.928643|1.796417|1.895095|2.188269|3.984721|2.160120|3.325173|4.490634|9.192479|7.909882|6.895540|7.969103|13.835638|36.858105| |2.881038|3.112099|0.087726|3.816003|5.122231|2.953291|2.671288|2.237074|2.056702|2.176627|2.567823|4.635665|2.432428|4.390361|6.696473|13.955500|13.837263|7.968774|6.895814|7.908588|13.619433|36.858105| |2.125664|2.171223|0.062910|2.367430|3.139376|1.978989|1.835394|1.624596|1.537923|1.618493|1.825593|3.348733|1.882638|2.447488|2.981668|6.166830|4.598755|5.292558|8.175186|14.076291|7.858670|5.174186|73.516695| |1.942891|1.965269|0.056024|2.150755|2.840880|1.810250|1.691415|1.507816|1.429299|1.497916|1.676589|3.069760|1.760819|2.230216|2.694728|5.306606|3.784012|3.988994|5.257169|8.024228|6.722798|4.502319|24.247304|36.858105| |17.563388|8.848486|0.173468|6.858485|6.317542|4.282628|3.294678|2.939056|3.130393|3.959094|4.966985|12.860982|3.620338|3.655560|3.476391|5.956792|2.979782|2.743311|2.408226|2.275192|2.403617|2.744715|3.573570|1.866958|0.500000| |17.581214|8.884060|0.212631|5.499079|5.692276|4.012468|3.131524|2.861734|3.123837|4.018372|4.870766|13.160669|3.655350|3.246201|3.067760|5.584857|2.820963|2.730097|2.401585|2.205746|2.252799|2.523491|3.497137|1.799631|0.301289|0.500000| |17.554495|8.847028|0.213254|6.773135|6.290627|3.948674|3.067099|2.684559|2.776374|3.388929|4.264133|10.249612|3.222923|3.687893|3.734353|6.923947|3.555526|3.377182|2.934517|2.701291|2.790257|3.171413|4.191795|2.138768|0.299863|0.300737|0.500000| |6.922953|8.887638|0.174740|17.422022|12.216459|6.826380|4.791651|3.814430|3.717224|4.481646|6.338271|12.707513|4.042042|6.665908|5.790248|8.597337|3.880300|3.268046|2.732471|2.594909|2.868323|3.526139|3.934320|2.051265|0.207625|0.141807|0.168846|0.500000| |6.902791|8.988692|0.217721|17.644151|12.520947|5.768953|4.212539|3.327397|3.178209|3.717357|5.084955|10.224503|3.522198|7.097693|7.562971|13.095996|5.612026|4.592460|3.611594|3.308840|3.633518|4.667676|4.827959|2.437333|0.170219|0.141117|0.203395|0.300035|0.500000| |3.042114|3.960098|0.107969|4.653883|9.502881|8.908806|17.770413|9.034175|5.671004|4.994731|5.677910|7.472773|5.715842|7.468552|4.755353|7.356797|3.213677|2.836496|2.364249|2.192215|2.351034|2.826294|3.376798|1.752388|0.081730|0.077055|0.078130|0.120451|0.111184|0.500000| |2.578692|3.171618|0.086331|3.310405|5.631853|5.615177|8.941496|17.703671|8.905360|5.667355|4.975263|6.537430|9.717461|3.923871|2.996554|4.906658|2.310432|2.135524|1.852711|1.730018|1.817925|2.089425|2.743382|1.439231|0.070247|0.068441|0.065001|0.089258|0.079714|0.219644|0.500000| |4.077349|4.908291|0.125602|4.082703|5.708579|5.632829|4.990702|5.659401|8.856726|17.717833|9.034159|13.572436|9.698989|3.300015|2.711412|4.628236|2.228598|2.110202|1.845471|1.709971|1.770368|2.005594|2.729646|1.425299|0.110861|0.116925|0.092876|0.111058|0.093212|0.108242|0.123902|0.500000| |2.410637|2.830948|0.077265|2.729724|4.227109|4.024778|4.821674|7.373389|9.434560|5.871913|4.320933|6.100634|25.984567|2.800822|2.293910|3.882693|1.892336|1.796931|1.591720|1.486728|1.538631|1.726013|2.396730|1.261531|0.065864|0.066690|0.059972|0.074298|0.066375|0.114357|0.217333|0.147150|0.500000| |2.697279|3.122968|0.084418|2.861264|4.240946|4.029412|4.321867|5.864198|9.429284|7.401357|4.837949|7.076721|25.984298|2.695049|2.239547|3.827087|1.874754|1.791342|1.590155|1.481988|1.527499|1.707384|2.393475|1.258043|0.073729|0.076468|0.065697|0.078084|0.068896|0.099441|0.147351|0.217253|0.323603|0.500000| |3.295223|4.300062|0.120459|5.691835|12.578939|7.077453|7.061392|4.719748|3.762540|3.771324|4.685259|7.073304|4.062419|17.605076|9.055562|13.002688|4.911197|4.007624|3.144656|2.879195|3.162397|4.071145|4.257447|2.169910|0.086680|0.080608|0.088761|0.137178|0.149186|0.252231|0.117908|0.087465|0.080397|0.075140|0.500000| |3.496093|4.428410|0.112997|6.448799|12.272026|7.026337|6.572793|4.570374|3.764266|3.852835|4.834721|7.431556|4.076102|17.416838|9.005950|10.271339|4.259889|3.386184|2.779720|2.662271|3.024677|3.885570|3.985090|2.086186|0.096965|0.083299|0.092624|0.180199|0.159907|0.209449|0.112770|0.089934|0.078790|0.074912|0.301867|0.500000| |3.018902|3.556747|0.096910|4.830119|7.626437|4.193142|3.921635|3.064591|2.658718|2.739191|3.297109|5.538179|3.046595|9.003928|17.528569|16.544215|7.098640|4.783246|3.810404|3.749757|4.592188|6.782903|5.304169|2.744480|0.081518|0.072613|0.085934|0.125918|0.147546|0.123641|0.079300|0.067298|0.060142|0.057737|0.222652|0.222000|0.500000| |3.934590|4.579725|0.118618|7.018333|9.146819|4.591289|3.878561|3.044297|2.754816|2.980406|3.742338|6.664455|3.126330|8.781594|17.556020|16.536634|7.103918|4.788268|3.814347|3.753392|4.595872|6.786128|5.308819|2.746068|0.107383|0.089986|0.114345|0.186735|0.242446|0.112687|0.076221|0.074040|0.060354|0.059941|0.174852|0.214347|0.302286|0.500000| |3.157091|3.570012|0.113456|3.891464|5.481427|3.245135|2.889628|2.437961|2.271016|2.431557|2.876719|5.216497|2.668794|4.081578|4.872323|13.475339|8.941151|17.734034|8.934966|5.629679|4.965101|5.677107|7.591004|3.328749|0.077567|0.079921|0.096433|0.090738|0.127479|0.082600|0.062494|0.062329|0.052827|0.052796|0.114790|0.092851|0.120321|0.120419|0.500000| |2.451219|2.571451|0.077871|2.736805|3.691343|2.306969|2.114184|1.855958|1.757305|1.862484|2.122626|3.897437|2.129538|2.792637|3.326237|7.590866|5.631063|8.936929|17.734623|8.939472|5.676941|4.965280|13.468437|4.871827|0.062175|0.063468|0.075800|0.068088|0.087727|0.060379|0.048532|0.048860|0.042366|0.042454|0.077432|0.068246|0.088408|0.088490|0.213915|0.500000| |2.308233|2.380200|0.066578|2.753879|3.632071|2.231839|2.066116|1.796148|1.677763|1.761961|2.013179|3.662089|2.033397|2.981458|3.908877|7.444919|5.660260|4.967349|5.643642|8.902122|17.758108|8.949090|12.449361|7.430658|0.062235|0.057654|0.070533|0.073509|0.088978|0.060173|0.047304|0.045927|0.040266|0.039936|0.078520|0.077581|0.113857|0.113920|0.107795|0.124312|0.500000| |2.849731|3.079603|0.084392|3.893779|5.225088|3.015412|2.745150|2.289766|2.092719|2.204679|2.599567|4.654418|2.472310|4.668746|7.391528|12.433856|8.900305|5.643079|4.967434|5.659990|8.950298|17.757153|7.449657|3.919002|0.077179|0.068793|0.085729|0.103689|0.129640|0.081269|0.059520|0.056221|0.048645|0.047920|0.116721|0.119772|0.225725|0.225450|0.124308|0.107797|0.218988|0.500000| |2.025619|2.021307|0.057035|2.219441|2.880701|1.829250|1.696116|1.511164|1.438803|1.516545|1.702680|3.143061|1.770915|2.250037|2.732014|5.284935|3.734383|3.795369|4.761653|7.046416|6.727716|4.567832|16.446541|17.549170|0.054458|0.051850|0.062389|0.059362|0.070290|0.048557|0.039916|0.040189|0.035096|0.035171|0.059905|0.058846|0.076611|0.079264|0.088124|0.119901|0.223602|0.113343|0.500000| |1.790267|1.800546|0.051454|1.940341|2.566164|1.657454|1.555777|1.399932|1.333618|1.395109|1.548428|2.836957|1.653848|1.992602|2.350722|4.607131|3.177233|3.412893|4.409818|5.879101|4.900709|3.609177|17.004964|17.641501|0.047790|0.046536|0.054518|0.051496|0.060364|0.044612|0.037231|0.037055|0.032973|0.032929|0.054161|0.051980|0.066223|0.066260|0.082018|0.121149|0.145483|0.089121|0.299988|0.500000| |1.859304|1.902088|0.053992|2.104453|2.819515|1.800763|1.699676|1.513616|1.424409|1.481340|1.653581|2.995952|1.755849|2.253600|2.731868|5.286956|3.736215|3.797784|4.765325|7.050618|6.728744|4.569315|16.447153|17.549567|0.049898|0.047743|0.056221|0.056024|0.065711|0.049346|0.040342|0.038987|0.035053|0.034704|0.061317|0.058988|0.079216|0.076636|0.088182|0.120000|0.223442|0.113368|0.299008|0.299977|0.500000| 1026.732679 -6112.254788 2343.333002 -139.586152 -2881.775259 1853.895244 -1027.880015 2.001117 3D53B0000000001E 4345A2ECE4FE676C 42D07C22349111D8 4191CD363FFFFFFD BBC79CA100000000 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