Version2.4 2021-04-29T22:14:21Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 01-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)NCC(O)COc2ccc(C)c1CCCc12 37064 CHEMBL26917 RHF 6-31G(d) (6D,7F) CC(C)NCC(O)COc2ccc(C)c1CCCc12 C01[X(C16H25N1O2)] 126 C1 335 OC(COc1ccc(c2c1CCC2)C)CNC(C)C OC(COc1ccc(c2c1CCC2)C)CNC(C)C CC(C)NCC(O)COc1ccc(C)c2CCCc12 InChIKey=JLECPPBHIADANW-UHFFFAOYSA-N InChI=1S/C16H25NO2/c1-11(2)17-9-13(18)10-19-16-8-7-12(3)14-5-4-6-15(14)16/h7-8,11,13,17-18H,4-6,9-10H2,1-3H3 InChI=1/C16H25NO2/c1-11(2)17-9-13(18)10-19-16-8-7-12(3)14-5-4-6-15(14)16/h7-8,11,13,17-18H,4-6,9-10H2,1-3H3 CC(C)NCC(O)COc2ccc(C)c1CCCc12 C01[X(C16H25N1O2)] 126 C01 335 OC(COc1ccc(c2c1CCC2)C)CNC(C)C O[C@@H](CO[C]1[CH][CH][C]([C]2[C]1CCC2)C)CNC(C)C C[C]1[CH][CH][C](OC[C@H](O)CNC(C)C)[C]2CCC[C]12 InChIKey=JLECPPBHIADANW-CYBMUJFWSA-N InChI=1S/C16H25NO2/c1-11(2)17-9-13(18)10-19-16-8-7-12(3)14-5-4-6-15(14)16/h7-8,11,13,17-18H,4-6,9-10H2,1-3H3/t13-/m1/s1 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4886.77 5384.96 5846.71 0.417754 0.436789 0.437733 0.368201 -824.193882 -824.174847 -824.173903 -824.243436 2.332148D-04 MUNgauss RevisionA2.1 retrievium 29-Apr-2021 DUDE CC(C)NCC(O)COc2ccc(C)c1CCCc12 37064 CHEMBL26917 RHF 6-31G(d) (6D,10F) C1 263.188529 |X|Y|Z| 92.069448 31.116206 16.153890 35.902644 9 6 9 |36.858105| |12.468663|36.858105| |7.587916|12.477191|36.858105| |7.743689|13.025197|7.838849|53.358707| |6.041028|7.697037|5.077107|17.836986|36.858105| |4.371094|5.043945|3.931863|10.680773|12.468503|36.858105| |4.417530|4.666695|3.780618|9.296492|7.949464|13.642407|73.516695| |3.524870|3.829481|3.075181|6.859608|7.570068|12.570905|14.338650|36.858105| |2.888781|3.115885|2.649471|5.419524|5.128096|8.068191|11.927480|13.618246|73.516695| |2.466004|2.599388|2.247738|4.280649|3.903444|5.226707|8.351809|8.000865|25.066889|36.858105| |2.375600|2.464822|2.113821|3.920084|3.610066|4.393865|6.958672|6.688611|13.956038|13.770302|36.858105| |2.035035|2.090970|1.830914|3.237730|2.858107|3.331590|5.481422|4.492794|9.214346|7.922234|13.663483|36.858105| |1.842692|1.897059|1.692866|2.935120|2.513732|2.955700|4.997246|3.755450|8.116868|6.745110|7.831817|13.783957|36.858105| |1.617624|1.654388|1.494481|2.510169|2.104323|2.396300|4.099067|2.904848|5.960074|4.394931|4.985025|7.538464|12.613546|36.858105| |1.890494|1.963396|1.764943|3.090953|2.619879|3.195066|5.481664|3.981420|9.392692|7.914472|6.911300|8.053938|13.638413|7.505268|36.858105| |1.702798|1.768546|1.621216|2.760481|2.267137|2.723451|4.784302|3.176144|7.223255|5.153322|4.475904|4.985064|7.275330|6.097421|12.577403|36.858105| |1.800243|1.876839|1.731995|2.972325|2.404897|2.965067|5.360459|3.332294|7.811159|5.097990|4.048753|4.058168|5.071052|4.182717|7.945692|12.345435|36.858105| |2.077679|2.199361|2.003486|3.586176|2.961570|3.857776|6.842443|4.422919|11.627801|7.315432|4.975153|4.489911|5.118500|3.874172|7.965651|7.752704|12.347152|36.858105| |2.149186|2.257718|2.010236|3.658294|3.152365|4.080101|6.939902|5.253738|14.533999|13.688318|7.984513|6.940689|7.855190|4.996410|13.818289|8.029731|7.994629|12.619190|36.858105| |17.556410|8.829514|6.920044|9.544514|5.323368|4.241401|8.227730|3.378299|5.060669|2.425170|2.302048|1.981912|1.815208|1.595175|1.880459|1.708692|1.827242|2.101891|2.142700|0.500000| |17.547224|8.815425|6.921841|7.625210|4.642350|3.529718|6.274858|2.979268|4.440883|2.182013|2.128861|1.854355|1.685744|1.497607|1.717012|1.556935|1.634196|1.860204|1.923950|0.300310|0.500000| |17.573865|8.732190|5.490892|9.452168|6.543674|4.663284|8.315256|3.905293|5.519543|2.663068|2.607115|2.213347|1.975376|1.725107|2.006706|1.784010|1.870510|2.162644|2.280612|0.301585|0.302536|0.500000| |8.901311|17.429156|8.921260|12.292483|7.230396|4.636466|7.204232|3.736273|5.352119|2.552567|2.469100|2.100162|1.888753|1.652575|1.931763|1.730352|1.811352|2.114745|2.201934|0.173793|0.214684|0.211087|0.500000| |6.858993|8.817957|17.549838|9.699996|4.634670|3.846897|6.958709|2.979370|4.660807|2.219240|2.062052|1.792195|1.672384|1.477279|1.758740|1.628668|1.759346|2.030026|2.008023|0.205369|0.168943|0.140142|0.173837|0.500000| |5.497908|8.771170|17.528238|9.589048|4.824974|3.848953|6.346097|3.025934|4.699851|2.241533|2.096680|1.819373|1.689444|1.491907|1.767974|1.629991|1.741698|2.021055|2.015397|0.140575|0.141456|0.122514|0.213923|0.300790|0.500000| |6.954285|8.801389|17.564029|7.669581|4.147001|3.281052|5.648997|2.686800|4.151128|2.023255|1.930379|1.692774|1.566395|1.396292|1.619418|1.492645|1.581970|1.805456|1.820341|0.172176|0.208806|0.141309|0.213279|0.300752|0.301880|0.500000| |5.770299|9.410991|7.765048|25.867498|9.480207|7.137341|10.633781|4.682016|6.912522|3.068139|2.769002|2.304873|2.114718|1.812512|2.248724|2.028929|2.197846|2.663849|2.667098|0.150554|0.127923|0.142792|0.210171|0.196720|0.228130|0.151436|0.500000| |6.806680|7.174889|4.622918|12.497135|17.585071|8.922022|12.788502|6.986489|8.364032|3.760081|3.622079|2.882302|2.499139|2.103638|2.555434|2.197047|2.302792|2.780087|3.019562|0.161100|0.142485|0.238952|0.190655|0.118168|0.116515|0.110073|0.182709|0.500000| |5.078542|6.691205|4.693770|12.197133|17.445848|8.794885|10.142627|6.899177|8.535653|3.793372|3.609549|2.873150|2.504654|2.105903|2.575423|2.220373|2.314053|2.832372|3.056502|0.120888|0.116490|0.150617|0.204374|0.114239|0.130695|0.109788|0.223816|0.301721|0.500000| |3.825818|4.625593|3.865740|9.620123|8.875140|17.470898|16.542489|8.989671|13.559749|4.986707|4.055340|3.156498|2.877615|2.344996|3.180104|2.767631|3.060414|4.060574|4.094042|0.103875|0.088310|0.108276|0.119314|0.105522|0.110046|0.088864|0.210477|0.174536|0.212902|0.500000| |5.137959|5.461650|4.443272|11.412925|7.927915|9.995257|35.634760|6.012012|9.064910|3.819536|3.290019|2.677117|2.466062|2.068100|2.682035|2.394805|2.678023|3.313951|3.291296|0.156487|0.110607|0.144075|0.123997|0.132208|0.113666|0.100944|0.196222|0.196043|0.154067|0.221491|0.500000| |3.610407|3.696889|2.934155|6.296457|6.710340|8.924298|13.380549|17.560291|16.524568|7.156239|6.807683|4.618073|3.755381|2.930306|3.841962|3.049316|3.149902|3.988080|4.832928|0.096434|0.084859|0.115546|0.099890|0.079325|0.078305|0.072382|0.114410|0.202112|0.163791|0.175632|0.158506|0.500000| |3.357598|3.734464|3.002334|6.411127|7.136120|8.874429|10.267805|17.520365|16.567840|7.020220|6.701103|4.549804|3.697701|2.893927|3.775832|3.006659|3.050443|3.930988|4.740833|0.086882|0.080449|0.103047|0.105934|0.078841|0.083426|0.073647|0.124440|0.180608|0.214704|0.209621|0.132666|0.299547|0.500000| |2.584322|2.670134|2.242603|4.210616|4.013239|4.663758|7.142673|7.383683|12.440898|8.880171|17.752852|8.939089|5.623697|4.089761|4.975257|3.574859|3.328815|4.022739|5.651013|0.068458|0.064230|0.080195|0.075313|0.060066|0.061436|0.057019|0.081271|0.114989|0.113320|0.115089|0.094383|0.224375|0.223775|0.500000| |1.956408|1.993771|1.745514|3.028114|2.659337|2.981248|4.905487|3.905485|7.449974|5.657597|8.958419|17.694690|8.949108|6.984827|5.687202|4.028450|3.333798|3.581453|4.985564|0.052587|0.049990|0.059375|0.056141|0.047213|0.048061|0.045223|0.059595|0.075613|0.075016|0.077939|0.067659|0.114110|0.112843|0.218503|0.500000| |1.531314|1.578754|1.438674|2.391049|1.986035|2.252026|3.827513|2.679294|5.506892|3.937966|4.266814|5.851570|8.819582|17.531552|6.671501|6.173986|4.129703|3.743424|4.576050|0.041927|0.039503|0.045013|0.043888|0.039486|0.040144|0.037366|0.048394|0.054578|0.055594|0.062215|0.054062|0.073560|0.074888|0.099232|0.151207|0.500000| |1.561239|1.583598|1.437127|2.395094|1.985472|2.259590|3.949345|2.687049|5.496242|3.933588|4.276477|5.882615|8.817113|17.530508|6.628416|6.081089|4.231505|3.720604|4.558806|0.043069|0.040206|0.046174|0.043663|0.039695|0.039693|0.037366|0.047916|0.055388|0.054588|0.061208|0.055590|0.076162|0.072953|0.099555|0.152598|0.302552|0.500000| |1.594403|1.623069|1.461418|2.437423|2.049407|2.288095|3.888861|2.775232|5.486745|3.943466|4.733757|7.239597|8.851774|17.572577|5.552825|4.547055|3.409894|3.273824|4.162328|0.043429|0.041207|0.047448|0.045339|0.039932|0.040443|0.038120|0.048663|0.057441|0.057360|0.061660|0.054801|0.078800|0.078032|0.113408|0.222327|0.301925|0.301980|0.500000| |1.599513|1.643187|1.510759|2.533661|2.064440|2.433518|4.336973|2.805063|6.124057|4.258231|3.918179|4.517372|6.547354|6.405276|8.730324|17.555812|8.667041|5.658101|5.904966|0.044701|0.040851|0.046609|0.044650|0.042237|0.041991|0.038881|0.051421|0.056231|0.055997|0.067820|0.060885|0.076597|0.073818|0.089374|0.105933|0.176992|0.201670|0.130948|0.500000| |1.614836|1.691077|1.561198|2.624329|2.143360|2.536509|4.375674|2.921171|6.494063|4.485410|4.004686|4.472276|6.254902|5.712097|8.867614|17.494205|8.706388|6.371941|6.385573|0.044802|0.041220|0.046748|0.046243|0.043395|0.043916|0.040022|0.054054|0.057277|0.059086|0.072688|0.061528|0.076790|0.078724|0.091073|0.103699|0.180340|0.150174|0.121046|0.303221|0.500000| |1.797791|1.848562|1.705826|2.912969|2.339166|2.867617|5.359551|3.183580|7.252222|4.625818|3.775689|3.784032|4.607298|3.910189|6.578019|8.829051|17.549124|8.826321|6.603822|0.051105|0.045336|0.051994|0.049231|0.048445|0.047243|0.043386|0.059245|0.063001|0.061701|0.080579|0.074593|0.085918|0.079619|0.087796|0.087931|0.103824|0.114887|0.090028|0.223327|0.175043|0.500000| |1.691476|1.772986|1.658833|2.789870|2.217290|2.689096|4.849684|2.926139|6.621813|4.102893|3.363068|3.369574|4.086943|3.577075|5.737984|8.652110|17.570503|8.644782|5.761492|0.047773|0.042873|0.048363|0.047525|0.046931|0.046614|0.042172|0.057897|0.058564|0.059566|0.078441|0.068605|0.076221|0.075471|0.079274|0.079378|0.101704|0.100460|0.082848|0.191747|0.219053|0.302617|0.500000| |2.236974|2.358161|2.147646|3.903588|3.182644|4.272472|8.027843|4.664411|12.141305|6.598845|4.529968|3.942089|4.246273|3.316774|5.889685|5.661171|8.649877|17.585452|8.772969|0.063681|0.055126|0.064461|0.061988|0.061167|0.059776|0.053361|0.080209|0.082754|0.082236|0.124301|0.106725|0.117458|0.109833|0.106189|0.089773|0.087708|0.090251|0.080127|0.128053|0.131921|0.222851|0.190839|0.500000| |2.050158|2.211603|2.035105|3.616319|2.959573|3.820472|6.520239|4.244355|10.787917|6.278785|4.463861|4.012544|4.453989|3.496423|6.337164|6.363429|8.702235|17.506948|8.873935|0.057294|0.051117|0.058687|0.059361|0.057054|0.057799|0.050790|0.076174|0.075537|0.079999|0.117167|0.089323|0.102489|0.108492|0.103561|0.091161|0.097106|0.091393|0.083556|0.131814|0.167449|0.175026|0.218768|0.303360|0.500000| 823.864213 -4763.783452 1812.278338 -115.360715 -2243.001617 1418.389967 -824.611650 2.000907 403800000000000C 4285F0FD4DBC1000 421380E128A72AAB 40CB360000000001 C028000000000001 415CB0EF7FFFFFFF