Version2.1 2020-12-27T01:23:07Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 16-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)OCC(=O)NCCc3ccc(cc3)OC(F)F C18970050 RHF 6-31G(d) (6D,7F) C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)OCC(=O)NCCc3ccc(cc3)OC(F)F C01[X(C22H27F2N3O6)] 174 C1 549 O=C(COC(=O)CN1C(=O)N[C@@]2(C1=O)CCCC[C@H]2C)NCCc1ccc(cc1)OC(F)F O=C(COC(=O)CN1C(=O)N[C@@]2(C1=O)CCCC[C@H]2C)NCCc1ccc(cc1)OC(F)F C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)NCCc3ccc(OC(F)F)cc3)C2=O InChIKey=GPCFFWKLDXSPKW-PEBXRYMYSA-N InChI=1S/C22H27F2N3O6/c1-14-4-2-3-10-22(14)19(30)27(21(31)26-22)12-18(29)32-13-17(28)25-11-9-15-5-7-16(8-6-15)33-20(23)24/h5-8,14,20H,2-4,9-13H2,1H3,(H,25,28)(H,26,31)/t14-,22+/m1/s1 InChI=1/C22H27F2N3O6/c1-14-4-2-3-10-22(14)19(30)27(21(31)26-22)12-18(29)32-13-17(28)25-11-9-15-5-7-16(8-6-15)33-20(23)24/h5-8,14,20H,2-4,9-13H2,1H3,(H,25,28)(H,26,31)/t14-,22+/m1/s1/f/h25-26H C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)OCC(=O)NCCc3ccc(cc3)OC(F)F C01[X(C22H27F2N3O6)] 174 C01 549 O=C(COC(=O)CN1C(=O)N[C@@]2(C1=O)CCCC[C@H]2C)NCCc1ccc(cc1)OC(F)F O=C(COC(=O)CN1C(=O)N[C@@]2(C1=O)CCCC[C@H]2C)NCC[C]1[CH][CH][C]([CH][CH]1)OC(F)F C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)NCC[C]3[CH][CH][C]([CH][CH]3)OC(F)F)C2=O InChIKey=GPCFFWKLDXSPKW-PEBXRYMYSA-N InChI=1S/C22H27F2N3O6/c1-14-4-2-3-10-22(14)19(30)27(21(31)26-22)12-18(29)32-13-17(28)25-11-9-15-5-7-16(8-6-15)33-20(23)24/h5-8,14,20H,2-4,9-13H2,1H3,(H,25,28)(H,26,31)/t14-,22+/m1/s1 InChI=1/C22H27F2N3O6/c1-14-4-2-3-10-22(14)19(30)27(21(31)26-22)12-18(29)32-13-17(28)25-11-9-15-5-7-16(8-6-15)33-20(23)24/h5-8,14,20H,2-4,9-13H2,1H3,(H,25,28)(H,26,31)/t14-,22+/m1/s1/f/h25-26H 3180.4665867353 -1660.341956 1-A 41064.4403 123 426 549 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0.8550 0.7285 0.8371 0.5369 0.6119 0.3531 0.3980 0.4140 0.3354 0.3924 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 60 6 6 1 6 6 6 6 6 6 8 7 6 8 7 6 6 8 8 6 6 8 7 6 6 6 6 6 6 6 6 8 6 9 9 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 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 15.99491 15.99491 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 18.99840 18.99840 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 3050.5763 75558.4842 75711.4749 0.99999 0.00309 -0.00149 -0.00262 0.96834 0.24963 0.00221 -0.24963 0.96834 1 0.02839 0.00115 0.00114 0.59161 0.02389 0.02384 5.42 9.77 10.56 17.20 32.41 43.20 53.52 55.72 71.86 81.71 95.48 111.73 134.13 139.76 163.66 165.11 224.19 231.11 254.76 259.98 268.42 337.94 350.72 369.66 381.31 400.66 431.26 437.26 448.80 464.76 518.05 533.70 538.73 561.48 564.38 593.00 595.18 633.86 650.30 664.77 677.23 757.80 783.96 796.18 838.73 849.25 879.87 887.83 895.65 905.09 949.60 988.36 1004.49 1056.13 1114.01 1125.82 1136.61 1156.64 1179.31 1188.75 1221.35 1245.80 1259.02 1277.35 1298.63 1306.96 1345.01 1356.26 1367.04 1404.56 1422.65 1428.52 1462.11 1534.98 1539.18 1542.43 1552.97 1567.39 1579.49 1600.51 1600.81 1606.64 1618.97 1639.94 1653.57 1657.73 1700.86 1725.04 1726.92 1747.54 1749.56 1776.67 1810.76 1818.17 1851.82 1853.80 1862.41 1869.90 1872.83 1886.30 1904.40 1931.97 1968.05 1970.27 1976.33 2022.54 2024.39 2037.58 2038.18 2053.95 2082.42 2102.03 2108.34 2126.95 2147.71 2163.70 2168.91 2195.75 2200.98 2212.70 2228.94 2235.87 2247.97 2262.23 2266.63 2271.88 2283.43 2289.75 2296.52 2332.90 2346.49 2347.29 2358.27 2360.43 2367.81 2369.16 2370.37 2375.89 2384.35 2439.40 2466.55 2569.14 2624.98 2850.90 2857.16 2908.41 2942.56 4570.89 4590.40 4596.40 4623.84 4625.60 4625.86 4633.04 4658.29 4661.47 4668.23 4670.74 4677.50 4697.52 4700.84 4709.04 4725.53 4743.45 4746.31 4769.09 4806.45 4830.34 4838.88 4887.28 4891.95 4944.67 5581.02 5637.04 0.523511 0.553826 0.554770 0.451255 -1659.818445 -1659.788130 -1659.787186 -1659.890701 3.471910D-04 MUNgauss RevisionA2.0 retrievium 27-Dec-2020 DUDE C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)OCC(=O)NCCc3ccc(cc3)OC(F)F C18970050 RHF 6-31G(d) (6D,10F) C1 467.186792 |X|Y|Z| 30.702071 32.690722 197.618645 58.318548 24 6 7 8 20 3 1 |36.858105| |12.448770|36.858105| |8.922575|17.528706|0.500000| |7.531083|12.401015|0.247416|36.858105| |4.880016|7.459817|0.190994|12.452430|36.858105| |4.318853|6.389496|0.160166|7.548978|12.459215|36.858105| |4.855074|7.496848|0.194176|6.483326|7.556409|12.458007|36.858105| 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|4.066901|5.460621|0.140480|8.825370|17.539884|8.817133|5.498578|4.815006|3.526225|5.710829|4.144616|3.266508|5.046083|5.775682|2.482269|2.284819|4.264850|3.515124|1.809423|1.598360|2.777169|2.006759|1.331607|1.285640|1.170604|1.140317|1.054623|1.003731|1.022416|1.100844|1.669034|0.892720|1.995466|2.011353|0.108711|0.094436|0.109329|0.215335|0.211839|0.500000| |4.512873|6.719900|0.202393|8.858629|17.507444|8.864072|6.801975|5.622853|4.184650|7.103118|4.566995|3.370094|5.038618|5.847405|2.720440|2.488676|4.635324|3.802122|1.943988|1.711197|2.985533|2.129864|1.409421|1.372956|1.244061|1.212133|1.116225|1.058446|1.077561|1.164124|1.754771|0.935237|2.095016|2.098003|0.110895|0.107166|0.121282|0.173705|0.215430|0.303387|0.500000| |4.114058|5.598630|0.132472|6.758080|8.836086|17.500462|8.831359|6.720885|4.510786|6.716072|5.511904|4.662433|6.998020|9.049890|3.123176|2.703843|4.888207|4.096053|2.038133|1.791046|3.139297|2.210771|1.458198|1.388813|1.260335|1.235667|1.137991|1.074224|1.088319|1.174007|1.782089|0.947927|2.103797|2.138580|0.115357|0.099567|0.100046|0.197547|0.138938|0.214844|0.173722|0.500000| |3.503039|4.808913|0.128994|5.494213|8.808656|17.547270|8.865449|5.475293|4.105941|6.630733|4.769214|3.655036|5.531103|6.348030|2.818944|2.441297|4.359586|3.771062|1.884297|1.681375|2.979519|2.075534|1.382347|1.333931|1.217017|1.199354|1.108000|1.044568|1.054325|1.133263|1.737932|0.923679|2.054158|2.072918|0.092801|0.087660|0.088482|0.138812|0.123282|0.210729|0.215256|0.304236|0.500000| |4.038385|5.480423|0.142665|4.852660|5.495725|8.804988|17.547909|8.842356|7.042836|10.249745|7.973405|5.776714|7.971826|9.758093|4.296531|3.367454|5.762624|5.034460|2.392971|2.100011|3.756815|2.519412|1.653467|1.579580|1.423139|1.406430|1.284172|1.197243|1.205144|1.306094|1.976148|1.041331|2.304627|2.336082|0.106577|0.107587|0.094713|0.126392|0.106940|0.123179|0.139601|0.214008|0.212536|0.500000| |4.529379|6.829046|0.209289|5.728312|6.825481|8.843763|17.551943|8.903278|7.133983|12.214422|6.810597|4.548948|6.359509|7.662077|3.832786|3.210642|5.687221|4.801865|2.338017|2.045568|3.634581|2.470899|1.622372|1.574638|1.415177|1.390585|1.268878|1.187234|1.200090|1.302997|1.957772|1.033242|2.301784|2.309877|0.110315|0.119496|0.109252|0.131701|0.128235|0.139705|0.201022|0.173454|0.214689|0.302571|0.500000| |5.690532|6.553516|0.135718|6.237521|5.233668|6.134276|6.454180|8.702905|5.843047|7.688193|8.268707|9.347201|13.044873|26.110971|4.277839|3.719184|6.901277|5.335257|2.607642|2.202427|3.780516|2.692029|1.731482|1.614065|1.441480|1.399255|1.274730|1.201443|1.225342|1.336171|1.975243|1.048277|2.320528|2.380234|0.184302|0.137705|0.124139|0.212850|0.131918|0.126206|0.116920|0.207567|0.129827|0.167922|0.133913|0.500000| |3.497433|3.453224|0.089340|2.829881|2.611605|2.943226|3.665868|4.367960|5.756784|8.797159|12.576391|7.219471|13.025604|6.648547|17.638493|8.969231|10.933533|13.259648|4.886446|4.016216|7.244425|4.352795|2.683775|2.408013|2.078944|2.044908|1.799784|1.639541|1.652735|1.839865|2.638425|1.365841|2.981499|3.090066|0.098437|0.109389|0.081809|0.079234|0.069924|0.064457|0.068766|0.082745|0.073865|0.110776|0.094112|0.113511|0.500000| |3.668393|3.724472|0.101810|2.928409|2.733150|3.044557|3.976319|4.667285|7.200122|12.864412|12.578677|5.731659|8.824519|6.125651|17.624457|8.980947|11.047945|13.066689|4.860050|4.022871|7.450615|4.293366|2.665561|2.495481|2.137641|2.105468|1.841503|1.669197|1.680781|1.877831|2.678836|1.380944|3.037082|3.090837|0.096674|0.118948|0.086475|0.078543|0.072873|0.066205|0.074266|0.081696|0.077018|0.117616|0.108522|0.102203|0.301487|0.500000| |3.169504|2.763024|0.075824|2.284540|2.031142|2.066840|2.398494|2.853311|3.490860|6.358632|5.239614|3.297400|5.713793|3.870559|4.778579|7.360473|13.132230|16.540583|17.593222|8.905280|11.323195|9.318669|4.615472|4.180935|3.145120|2.817184|2.341284|2.157045|2.286139|2.728055|3.322785|1.712972|3.818777|3.883962|0.085540|0.106607|0.081306|0.062315|0.060930|0.051125|0.055609|0.056287|0.052531|0.065741|0.066125|0.070890|0.117930|0.127328|0.500000| |3.029383|2.628364|0.069799|2.223694|1.970502|2.025432|2.314116|2.762418|3.256778|5.590674|5.194712|3.489789|6.441813|3.963946|4.734866|7.195956|12.587333|16.568596|17.602031|8.813994|10.668423|9.980837|4.731530|3.818778|2.978311|2.688187|2.266090|2.101493|2.224202|2.624081|3.257159|1.689338|3.719947|3.893606|0.085903|0.098480|0.076747|0.062274|0.058834|0.050089|0.052955|0.056374|0.051310|0.064205|0.062153|0.073854|0.127196|0.116618|0.302181|0.500000| |2.283698|2.033595|0.055293|1.775514|1.607268|1.635111|1.827966|2.090125|2.391456|4.254375|3.593038|2.441709|4.455295|2.922033|3.113481|3.984257|6.989131|8.820130|7.626228|9.372036|10.862319|26.075208|9.005128|6.242680|4.344591|3.571352|2.892337|2.713145|2.997047|3.782994|4.046994|2.085794|4.607762|4.858033|0.063738|0.071831|0.060158|0.049329|0.047842|0.041428|0.043786|0.045236|0.042207|0.050699|0.049980|0.055588|0.084801|0.082899|0.195228|0.223427|0.500000| |1.797340|1.648873|0.045100|1.472400|1.360860|1.391939|1.536726|1.704796|1.915547|3.424823|2.842756|1.957948|3.594269|2.379844|2.419012|2.832866|4.836893|6.079127|4.288210|5.800174|8.965610|12.585253|17.582263|8.810625|6.850166|5.134071|4.023973|3.801542|4.341865|5.872531|5.380836|2.721063|5.863726|6.492922|0.050147|0.055043|0.047729|0.040929|0.039738|0.035424|0.037204|0.038579|0.036436|0.043033|0.042177|0.045810|0.067676|0.066062|0.110506|0.119008|0.229083|0.500000| |1.828836|1.705148|0.046748|1.512132|1.409994|1.461115|1.631698|1.798083|2.054467|3.690278|3.082638|2.089199|3.834676|2.506732|2.701353|3.097666|5.050188|6.964402|4.671159|7.286903|13.257260|12.578466|17.631752|8.833567|6.926915|6.221716|4.507380|3.836259|3.968592|5.021059|5.453744|2.653701|5.595532|6.133241|0.050773|0.056190|0.047980|0.041904|0.040427|0.036529|0.038580|0.040432|0.038366|0.046205|0.044847|0.047833|0.076679|0.075125|0.114656|0.121034|0.182706|0.303077|0.500000| |1.879907|1.756624|0.049185|1.542433|1.440702|1.477044|1.660710|1.823477|2.110809|3.925817|3.052113|2.010448|3.564729|2.460823|2.644756|3.049213|5.063150|6.660637|4.479041|6.365331|11.802553|9.589884|8.905436|17.573582|8.893718|7.066919|4.706006|3.977267|4.212656|5.693577|5.533134|2.666873|5.900835|5.861148|0.050947|0.058400|0.049891|0.042044|0.041573|0.037125|0.039984|0.040241|0.038882|0.046502|0.046530|0.046544|0.071557|0.076294|0.125097|0.107362|0.155220|0.174046|0.212350|0.500000| |1.837164|1.688252|0.047083|1.494772|1.383778|1.401136|1.555421|1.719433|1.952276|3.594430|2.805882|1.884663|3.355364|2.331120|2.366339|2.778100|4.816207|5.833532|4.099726|5.250746|8.419266|9.473316|8.855856|17.538115|8.889468|5.635450|4.200270|3.975820|4.720647|7.157009|5.497743|2.753800|6.260872|6.212728|0.050085|0.056820|0.049383|0.040909|0.040674|0.035854|0.038332|0.038291|0.036767|0.043128|0.043417|0.044506|0.063791|0.066537|0.118492|0.105032|0.178357|0.212323|0.173782|0.303064|0.500000| |1.563947|1.494430|0.041707|1.336788|1.270350|1.316249|1.465170|1.570964|1.786603|3.289954|2.590922|1.737999|3.118339|2.138262|2.213108|2.399050|3.929550|5.083776|3.113327|4.105996|8.425906|5.841380|5.716368|6.995552|8.901406|17.702645|8.969389|5.664680|4.952321|5.672487|7.614026|3.346324|6.948533|7.108832|0.042720|0.047542|0.041448|0.036617|0.035890|0.032998|0.035199|0.036051|0.035051|0.041567|0.040937|0.040835|0.061839|0.064134|0.082806|0.078385|0.099799|0.132753|0.183795|0.209979|0.142595|0.500000| |1.301517|1.252794|0.034955|1.140143|1.092477|1.128568|1.236939|1.308261|1.454859|2.663533|2.088083|1.427657|2.569055|1.783873|1.731139|1.836330|3.063594|3.729617|2.237903|2.717969|5.273449|3.914993|3.591860|4.080835|5.614448|8.887969|17.738942|8.967314|5.660666|4.979067|13.559064|4.967390|9.365519|9.638374|0.035689|0.038950|0.034783|0.031311|0.030757|0.028636|0.030294|0.030991|0.030279|0.035078|0.034550|0.034461|0.048629|0.049758|0.060161|0.058420|0.071555|0.094647|0.109268|0.111220|0.096571|0.215012|0.500000| 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