Version2.4 2021-04-30T14:21:03Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 02-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)C2(CCCC2)C(=S)N C44772507 RHF 6-31G(d) (6D,7F) C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)C2(CCCC2)C(=S)N C01[X(C15H26N2O1S1)] 129 C1 341 C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)C1(CCCC1)C(=S)N C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)C1(CCCC1)C(=S)N C[C@H]1CCC[C@@H](NC(=O)C2(CCCC2)C(N)=S)[C@@H]1C InChIKey=FCVCKDYMEULPHG-QJPTWQEYSA-N InChI=1S/C15H26N2OS/c1-10-6-5-7-12(11(10)2)17-14(18)15(13(16)19)8-3-4-9-15/h10-12H,3-9H2,1-2H3,(H2,16,19)(H,17,18)/t10-,11+,12+/m0/s1 InChI=1/C15H26N2OS/c1-10-6-5-7-12(11(10)2)17-14(18)15(13(16)19)8-3-4-9-15/h10-12H,3-9H2,1-2H3,(H2,16,19)(H,17,18)/t10-,11+,12+/m0/s1/f/h17H,16H2 C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)C2(CCCC2)C(=S)N C01[X(C15H26N2O1S1)] 129 C01 341 C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)C1(CCCC1)C(=S)N C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)C1(CCCC1)[C](S)[NH2] C[C@H]1CCC[C@@H](NC(=O)C2(CCCC2)[C](N)S)[C@@H]1C InChIKey=LIMOUISTHWVTDS-QJPTWQEYSA-N InChI=1S/C15H27N2OS/c1-10-6-5-7-12(11(10)2)17-14(18)15(13(16)19)8-3-4-9-15/h10-12,19H,3-9,16H2,1-2H3,(H,17,18)/t10-,11+,12+/m0/s1 InChI=1/C15H27N2OS/c1-10-6-5-7-12(11(10)2)17-14(18)15(13(16)19)8-3-4-9-15/h10-12,19H,3-9,16H2,1-2H3,(H,17,18)/t10-,11+,12+/m0/s1/f/h17H 1705.4926573140 -1164.4764366 1-A 6675.7537 77 264 341 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.88757 -20.53540 -15.61604 -15.58916 -11.35825 -11.35573 -11.26688 -11.26569 -11.23436 -11.23052 -11.23014 -11.22781 -11.22240 -11.22100 -11.21994 -11.21935 -11.21827 -11.21356 -11.21314 -8.89893 -6.58222 -6.57966 -6.57836 -1.40309 -1.28437 -1.24687 -1.14682 -1.12701 -1.04716 -1.03714 -1.01954 -0.98010 -0.96581 -0.94671 -0.90912 -0.86468 -0.83495 -0.81197 -0.80036 -0.78732 -0.78220 -0.75830 -0.74343 -0.69959 -0.67024 -0.65882 -0.64642 -0.62954 -0.62621 -0.61978 -0.61044 -0.59768 -0.58481 -0.58024 -0.55949 -0.55227 -0.54466 -0.53724 -0.52735 -0.52436 -0.51394 -0.51202 -0.50149 -0.49476 -0.48507 -0.48355 -0.47925 -0.47865 -0.47018 -0.46534 -0.45893 -0.44288 -0.43780 -0.41540 -0.38589 -0.33322 -0.32184 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.11208 0.19280 0.20048 0.22232 0.22581 0.22917 0.24160 0.24761 0.25189 0.26595 0.27651 0.28638 0.29435 0.29814 0.30313 0.30719 0.31351 0.31859 0.32435 0.32750 0.32994 0.33282 0.33668 0.34363 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 3264.6050 9094.7949 10146.2866 0.99985 -0.01352 0.01078 0.01280 0.99787 0.06402 -0.01162 -0.06387 0.99789 1 0.02653 0.00952 0.00854 0.55282 0.19844 0.17787 23.62 44.81 64.69 80.24 89.81 120.98 167.18 188.96 203.50 266.96 288.23 294.98 325.91 357.58 387.23 440.24 474.50 510.08 538.40 546.61 585.33 627.59 647.17 673.41 719.68 747.03 765.19 796.88 823.29 856.75 874.84 907.42 968.89 1018.06 1038.82 1174.37 1203.20 1231.34 1272.91 1288.81 1318.91 1324.23 1374.70 1384.04 1402.62 1428.64 1458.07 1494.74 1499.05 1523.86 1550.79 1576.73 1610.36 1618.90 1622.88 1644.60 1671.21 1688.02 1710.75 1744.07 1766.11 1817.67 1837.80 1869.58 1879.44 1912.62 1945.60 1955.20 1962.35 1990.22 2013.34 2024.80 2058.35 2080.91 2091.68 2105.53 2108.55 2119.68 2128.66 2139.80 2155.89 2173.85 2185.41 2193.26 2196.73 2221.36 2227.83 2252.83 2258.02 2340.38 2349.48 2353.35 2362.82 2364.13 2366.82 2369.70 2371.76 2377.30 2394.04 2405.44 2465.21 2620.87 2755.45 4524.26 4551.04 4576.59 4585.37 4591.39 4605.60 4616.43 4632.56 4642.30 4645.66 4657.62 4663.38 4673.40 4684.80 4687.41 4702.37 4709.52 4719.68 4722.97 4726.31 4745.96 4759.97 4778.33 5475.01 5552.58 5663.34 0.430285 0.449219 0.450163 0.381117 -1164.046152 -1164.027218 -1164.026274 -1164.095320 2.315814D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)C2(CCCC2)C(=S)N C44772507 RHF 6-31G(d) (6D,10F) C1 282.176585 |X|Y|Z| 36.590062 27.047516 67.862744 40.648137 13 6 7 12 1 |36.858105| |12.429699|36.858105| |8.920041|17.465307|0.500000| |7.586548|12.412060|0.248021|36.858105| |4.905311|7.495979|0.191259|12.481798|36.858105| |4.347800|6.430159|0.159425|7.593121|12.485808|36.858105| |4.863770|7.502176|0.190736|6.471082|7.528646|12.436002|36.858105| |4.492118|6.764320|0.202537|5.684477|6.804615|8.894364|17.605164|0.500000| |7.433081|12.309484|0.247143|7.473999|6.371209|7.450690|12.348962|0.246161|36.858105| |6.875024|8.882618|0.174739|6.831142|5.668223|6.804418|8.891953|0.174576|17.440497|0.500000| |6.253576|7.462867|0.192280|4.867193|4.331011|4.873950|7.515059|0.193772|12.422950|0.246834|36.858105| |3.791678|4.976476|0.128321|4.449544|4.999413|7.768754|13.052496|0.258908|7.728522|0.197565|6.477595|53.358707| |3.058876|3.845873|0.104854|3.553252|4.121179|5.865001|7.729786|0.206830|5.169501|0.131763|4.846956|19.290443|36.858105| |2.893875|3.663547|0.104637|3.428847|4.115709|5.501717|6.778265|0.215925|4.561376|0.111754|4.310521|11.553345|15.800759|73.516695| |2.565648|3.038273|0.081707|2.855939|3.189053|4.233126|4.965222|0.129644|3.913217|0.106809|3.840403|10.580004|12.303301|14.090076|36.858105| |2.570933|2.929325|0.077868|2.666590|2.822428|3.582014|4.347616|0.111945|3.825903|0.107363|4.035450|8.772466|7.413024|9.517456|12.373723|36.858105| |2.466657|2.778666|0.076212|2.468343|2.587949|3.147403|3.909039|0.107613|3.530075|0.094652|3.999171|7.141164|6.227390|9.193341|7.884933|12.417039|36.858105| |2.207037|2.514713|0.070364|2.294328|2.477717|2.985847|3.551254|0.101705|3.065837|0.080842|3.318085|6.205520|6.053170|10.136476|7.760708|7.776576|12.306949|36.858105| |2.203538|2.558564|0.070745|2.411569|2.687524|3.348571|3.810571|0.106586|3.120182|0.083404|3.166095|6.915761|7.498494|12.231148|12.304419|7.983765|7.725008|12.353883|36.858105| |2.407515|2.832243|0.074774|2.799026|3.181848|4.259477|4.425507|0.111158|3.519273|0.099992|3.250587|8.513966|7.766791|10.458183|12.432893|7.309323|4.970997|4.991630|7.496489|36.858105| |2.293155|2.604888|0.067249|2.600977|2.839870|3.646066|3.685177|0.090224|3.186439|0.095289|2.942883|6.576550|5.011682|7.102634|6.738321|6.036291|4.105946|3.828740|4.888392|11.478899|388.023441| |2.283856|2.715252|0.072799|2.765614|3.272031|4.325029|4.180046|0.108684|3.235815|0.089873|2.924936|7.246500|6.744713|10.698416|7.968368|5.051068|3.988889|4.318320|6.474357|14.371938|51.789957|53.358707| |17.547621|8.802963|0.210878|7.115922|4.623486|3.857470|4.056017|0.107407|5.442545|0.141567|4.696630|4.376496|2.685893|4.611649|2.279214|2.259061|2.180047|1.988410|1.993460|2.166753|14.707630|2.843171|0.500000| |17.586373|8.701902|0.215265|5.492560|4.044427|3.762313|4.427082|0.117827|6.620156|0.164933|6.859245|4.911331|2.968539|5.008050|2.514843|2.572304|2.529490|2.240883|2.187650|2.310592|15.598454|2.958977|0.302972|0.500000| |17.521742|8.762751|0.173552|6.726728|4.492367|4.164784|4.526410|0.111105|6.817781|0.206773|5.664420|5.047266|2.961894|4.867812|2.547502|2.589517|2.432962|2.152137|2.162855|2.429908|16.899677|3.101041|0.301845|0.301447|0.500000| |7.032926|8.846389|0.215776|17.531019|8.835578|5.515976|4.845185|0.126960|5.468269|0.140214|4.054967|4.874633|3.001084|5.265580|2.472721|2.323644|2.187676|2.057160|2.144471|2.427815|16.154178|3.300391|0.218615|0.144138|0.167658|0.500000| |6.975935|8.841045|0.174356|17.484063|8.861758|6.842167|5.689219|0.131740|6.736260|0.201394|4.484107|5.802132|3.370474|5.609900|2.802875|2.653549|2.403763|2.209922|2.338180|2.815035|19.244658|3.738222|0.178720|0.140480|0.202512|0.303514|0.500000| |4.528789|6.759653|0.203400|8.856194|17.501140|8.858448|6.777519|0.200109|5.618714|0.131364|4.160993|6.255393|4.007663|7.535297|3.063939|2.694923|2.544665|2.483421|2.664163|2.979629|18.497503|4.231417|0.121622|0.108087|0.110439|0.214603|0.173724|0.500000| |4.081977|5.471113|0.140771|8.820939|17.538808|8.839441|5.489428|0.139734|4.790391|0.126799|3.504317|5.636669|3.569794|6.356854|2.890698|2.552014|2.324974|2.253127|2.472476|2.988136|19.354070|4.276124|0.111189|0.094719|0.107769|0.212053|0.214624|0.303485|0.500000| |3.519251|4.829790|0.128386|5.510028|8.807044|17.555155|8.886188|0.217225|5.470909|0.140003|4.075672|9.690448|6.314982|11.287404|4.514042|3.589368|3.156703|3.119957|3.637280|4.684445|26.948329|6.986178|0.089134|0.087448|0.093606|0.123369|0.139952|0.214415|0.211226|0.500000| |4.165781|5.655929|0.132470|6.837523|8.856688|17.493455|8.869322|0.174497|6.720098|0.200507|4.490898|9.724146|5.293877|8.278750|4.168672|3.614492|3.056098|2.845531|3.219261|4.450550|28.848726|5.974146|0.102327|0.099319|0.117467|0.140111|0.202053|0.173694|0.214784|0.302809|0.500000| |4.696388|5.444236|0.141984|4.040239|3.815408|4.545516|6.970397|0.177192|8.754840|0.209416|17.596017|10.132225|5.607697|8.355743|4.557190|5.092949|5.081504|3.929873|3.657155|3.666003|23.412177|4.327891|0.103851|0.139474|0.125406|0.094549|0.106856|0.101505|0.088243|0.109918|0.119407|0.500000| |6.922369|6.696494|0.167024|4.458260|3.767354|4.033644|5.468359|0.140773|8.743643|0.215147|17.590031|6.669995|3.858830|6.169023|3.259061|3.521692|3.497106|2.899291|2.747257|2.839909|18.975895|3.482568|0.140127|0.236692|0.180713|0.106998|0.118206|0.099726|0.087397|0.094722|0.107452|0.303252|0.500000| |5.679505|6.861041|0.209126|4.543926|4.172436|4.491893|6.696981|0.203002|8.774607|0.173322|17.524398|7.620693|4.599054|7.789594|3.589030|3.666412|3.832445|3.308554|3.096750|3.003826|18.906678|3.775056|0.125733|0.179761|0.133899|0.109414|0.111180|0.118008|0.093695|0.108201|0.110173|0.302127|0.301578|0.500000| |3.708866|4.614403|0.114146|4.196810|4.483423|6.637925|9.025014|0.180865|7.110176|0.213139|6.027762|26.027718|9.470671|10.909451|7.511948|7.041617|5.157204|4.255573|4.737039|6.605695|40.273960|7.049209|0.086889|0.097686|0.105010|0.094192|0.117813|0.110730|0.106866|0.164502|0.196387|0.198596|0.134986|0.136685|0.500000| |2.287126|2.552228|0.067689|2.371478|2.499939|3.099248|3.564159|0.092006|3.211544|0.091870|3.334999|6.655943|5.479132|7.633592|8.905189|17.604806|8.795803|6.625238|7.078063|6.956581|47.049435|6.534607|0.056528|0.063406|0.064624|0.058125|0.066333|0.066143|0.064059|0.086981|0.088554|0.112183|0.083629|0.084776|0.150958|0.500000| |2.871689|3.247839|0.084206|2.909097|2.999239|3.827866|4.762879|0.116987|4.410964|0.128627|4.682092|9.731676|6.792038|8.611405|8.584983|17.620440|8.667505|5.600981|5.634939|6.303079|41.906153|6.113301|0.068893|0.079739|0.081654|0.069544|0.081576|0.078043|0.074655|0.102236|0.109959|0.170757|0.114164|0.112051|0.246869|0.304929|0.500000| |2.279915|2.496862|0.068304|2.222045|2.288639|2.710590|3.278472|0.089840|3.092945|0.084287|3.547873|5.660112|4.622536|7.107741|5.677098|8.743566|17.577412|8.638025|5.785323|4.102747|26.033437|4.571081|0.056310|0.065537|0.062954|0.055345|0.060603|0.062420|0.057697|0.074866|0.074056|0.122735|0.089726|0.094373|0.117223|0.219470|0.197031|0.500000| |2.762180|3.132247|0.086848|2.691331|2.786582|3.365136|4.408072|0.124087|4.062867|0.105483|4.913986|7.858253|6.459190|9.724457|6.636234|8.797638|17.549850|8.750760|6.095488|4.380452|25.903420|4.971752|0.067006|0.079867|0.074636|0.065989|0.071814|0.076743|0.068263|0.091812|0.088899|0.182386|0.116009|0.133036|0.150955|0.174196|0.217736|0.303760|0.500000| |1.973048|2.205663|0.061683|2.030598|2.173664|2.560494|2.956806|0.084228|2.624113|0.070032|2.835577|4.960277|4.540602|7.764071|5.748017|6.074049|8.680827|17.575848|8.755606|4.227355|24.524874|5.091415|0.049839|0.055797|0.053697|0.051166|0.054667|0.060527|0.055621|0.074172|0.068549|0.091481|0.070635|0.078644|0.097066|0.163328|0.128186|0.222853|0.178727|0.500000| |2.253417|2.586246|0.073924|2.338100|2.535724|3.006289|3.620307|0.108272|3.107497|0.079773|3.406480|6.030472|5.865026|10.929679|6.240514|5.860943|8.728537|17.592929|8.770467|4.266527|23.415006|5.327402|0.056610|0.063942|0.060108|0.058571|0.061568|0.072022|0.063566|0.087509|0.077622|0.109869|0.081844|0.097870|0.110195|0.137069|0.130185|0.184551|0.228396|0.303470|0.500000| |2.156063|2.530567|0.071001|2.417672|2.756120|3.400571|3.768064|0.108878|3.011902|0.079176|2.998978|6.465714|7.115876|13.865135|8.647841|5.684962|5.702562|8.689442|17.648813|6.465991|30.144226|9.063092|0.054708|0.059152|0.058187|0.060107|0.064331|0.077246|0.070780|0.106047|0.088683|0.093256|0.072040|0.083236|0.118205|0.141481|0.124204|0.125319|0.139421|0.190020|0.224414|0.500000| |1.999643|2.281185|0.062570|2.180446|2.409342|2.950256|3.237226|0.088930|2.731999|0.074579|2.752152|5.680539|5.534962|9.005370|8.873814|6.917329|6.282338|8.761762|17.553510|7.253543|36.612909|8.511602|0.050612|0.055027|0.055069|0.054301|0.059476|0.065806|0.062648|0.088656|0.080702|0.087256|0.067904|0.074126|0.113368|0.202233|0.139624|0.146391|0.135650|0.226138|0.176697|0.301878|0.500000| |2.298414|2.767001|0.075700|2.805203|3.387724|4.436145|4.332501|0.117848|3.261200|0.087845|2.965220|7.272315|7.327360|13.261286|7.555346|4.709677|3.990333|4.545277|6.895511|9.360377|38.273004|26.000143|0.058628|0.060980|0.062714|0.068664|0.075669|0.091954|0.089531|0.152351|0.118275|0.088756|0.071257|0.079872|0.134813|0.120065|0.115184|0.092082|0.103595|0.107606|0.119121|0.225998|0.171282|0.500000| |2.157292|2.535034|0.067561|2.644397|3.127169|4.011659|3.687274|0.095216|2.942972|0.082951|2.629897|6.016547|5.111162|8.361883|5.734693|4.139695|3.337929|3.549453|4.918346|9.475223|49.331243|26.034908|0.055349|0.056642|0.060208|0.065000|0.073894|0.081733|0.085864|0.131683|0.116434|0.078072|0.064975|0.069152|0.122724|0.113116|0.106078|0.080626|0.085782|0.088339|0.090488|0.140663|0.138520|0.308607|0.500000| 1163.609604 -6146.926290 2247.320286 -133.972829 -2869.969228 1705.492780 -1164.476448 2.000745 403800000000001B 4294E5C9E4D67FFC 42215E93DC1FFFFD 4167C08200000000 40507FFFFFFFFFFF 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