Version2.4 2021-05-08T09:02:28Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 13-Sep-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC4(C)O[C@H]3[C@@H]2OC1(CCCC1)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)O4 36715 CHEMBL26780 RHF 6-31G(d) (6D,7F) CC4(C)O[C@H]3[C@@H]2OC1(CCCC1)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)O4 C01[X(C14H23N1O8S1)] 135 C1 410 NS(=O)(=O)OC[C@]12OC[C@@H]3[C@H]([C@@H]2OC(O1)(C)C)OC1(O3)CCCC1 NS(=O)(=O)OC[C@]12OC[C@@H]3[C@H]([C@@H]2OC(O1)(C)C)OC1(O3)CCCC1 CC1(C)O[C@H]2[C@@H]3OC4(CCCC4)O[C@@H]3CO[C@@]2(CO[S](N)(=O)=O)O1 InChIKey=DVCYUHZQROTSDG-PUHVVEEASA-N InChI=1S/C14H23NO8S/c1-12(2)22-11-10-9(20-13(21-10)5-3-4-6-13)7-18-14(11,23-12)8-19-24(15,16)17/h9-11H,3-8H2,1-2H3,(H2,15,16,17)/t9-,10-,11+,14+/m1/s1 InChI=1/C14H23NO8S/c1-12(2)22-11-10-9(20-13(21-10)5-3-4-6-13)7-18-14(11,23-12)8-19-24(15,16)17/h9-11H,3-8H2,1-2H3,(H2,15,16,17)/t9-,10-,11+,14+/m1/s1/f/h15H2 CC4(C)O[C@H]3[C@@H]2OC1(CCCC1)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)O4 C01[X(C14H23N1O8S1)] 135 C01 410 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|4.031169|5.593049|5.048606|9.542721|7.489340|0.206417|5.408715|0.119224|9.813161|4.329890|4.152370|3.119921|2.834759|3.278071|7.464955|4.630402|0.103850|5.263249|14.584472|12.553005|36.858105| |3.692387|4.660240|4.256639|7.416377|5.051312|0.134205|4.046469|0.093034|7.276117|3.544840|3.573492|2.811774|2.513395|2.774423|6.379434|3.839740|0.089173|4.655924|12.501003|8.001299|13.357939|73.516695| |2.845271|3.404087|3.283981|5.613997|3.733720|0.103899|3.225326|0.076695|6.106587|3.100310|3.325036|2.679077|2.337616|2.504579|5.407583|3.079997|0.073323|3.522636|8.431506|4.964684|7.390125|21.717615|388.023441| |2.566883|3.014241|2.810142|5.251423|3.581614|0.098073|3.337409|0.078450|6.674664|3.568497|4.141921|3.267741|2.706370|2.821748|6.134919|3.282764|0.077056|3.663919|8.619294|4.560831|6.164218|13.668576|82.515276|53.358707| |2.677124|3.054446|2.950239|4.915314|3.103084|0.084691|2.721601|0.066046|4.998081|2.611165|2.771615|2.330526|2.058359|2.166384|4.687498|2.686013|0.065560|3.130817|7.106588|4.033013|5.143920|14.297157|95.607520|10.259299|73.516695| |2.635121|3.194801|3.256698|5.349541|3.565837|0.105054|3.063553|0.074455|5.913837|2.931730|3.136755|2.539117|2.240076|2.426987|4.920266|2.799062|0.067418|3.042068|6.957816|4.358295|6.603516|13.854622|95.243184|10.595256|13.686668|73.516695| |7.970368|13.533695|7.918756|15.225923|8.269315|0.181796|5.362078|0.124446|7.812453|3.628865|3.199132|2.601385|2.511539|2.907292|6.980170|4.990373|0.119233|6.471426|14.806290|13.662662|7.929175|12.096311|31.159496|5.126975|6.875764|6.878838|73.516695| |17.588968|8.894476|6.911472|10.211962|4.402971|0.107609|3.505442|0.091873|5.158485|2.564156|2.277301|1.982553|1.978488|2.231408|4.982260|3.458998|0.093470|4.115398|7.365579|4.772209|3.790715|6.514530|20.310742|3.426452|4.912722|4.675351|12.685785|0.500000| |17.612464|8.878293|5.512417|12.923626|5.218184|0.117144|4.388720|0.114461|6.050519|3.047581|2.603102|2.267339|2.302297|2.627019|6.222676|4.639373|0.129878|5.713108|8.961171|5.387797|3.871137|6.398984|19.794046|3.514883|4.681559|4.491875|12.882604|0.300785|0.500000| |17.580597|8.885988|6.894886|12.719068|4.753192|0.116053|3.888390|0.108111|5.471805|2.688927|2.306849|2.023808|2.079423|2.399532|5.188308|3.708517|0.104748|4.037957|6.777022|4.411972|3.441122|5.543138|17.738701|3.100796|4.171880|4.201169|10.183378|0.300195|0.300464|0.500000| |6.931868|8.848213|17.579127|12.483008|5.263097|0.150163|3.878898|0.107794|5.776036|2.683595|2.348151|2.012601|2.036454|2.388014|4.824108|3.284421|0.087374|3.403465|6.366141|4.633880|4.011241|6.112864|19.750568|3.324270|4.493419|4.952574|10.141773|0.171744|0.141383|0.207537|0.500000| |5.501355|8.794022|17.579140|12.717567|6.704368|0.215631|4.424537|0.115577|6.890118|3.060607|2.722944|2.253739|2.222503|2.625094|5.336081|3.562507|0.089701|3.723264|7.606825|6.168653|5.834472|8.180483|25.484364|4.134106|5.518386|6.575089|12.625007|0.140795|0.123415|0.141233|0.301289|0.500000| |6.852315|8.861025|17.586775|10.140115|4.846355|0.134624|3.523677|0.092210|5.454033|2.576342|2.332505|1.982962|1.951047|2.234363|4.683566|3.124180|0.080809|3.467143|6.899208|5.112698|4.657960|7.577326|23.711986|3.765020|5.498798|5.840952|12.710167|0.205264|0.140691|0.168429|0.299830|0.301675|0.500000| |2.578541|2.986124|2.615863|5.899884|4.233452|0.109985|5.009631|0.113273|11.978692|8.837362|17.606140|8.589866|5.685708|5.696457|13.325417|5.329873|0.117689|4.922833|9.789421|4.535180|4.639796|7.357453|27.475467|6.984164|5.669449|6.207246|6.124098|0.066167|0.075245|0.065228|0.065824|0.077155|0.067248|0.500000| |2.378118|2.792462|2.546909|5.648967|4.085714|0.114458|4.900162|0.117549|13.364624|8.981294|17.561384|8.735107|6.233633|6.829148|10.299466|4.498478|0.104027|3.852386|7.500409|3.957735|4.200056|6.305702|24.169776|5.731925|4.937337|5.943889|5.456200|0.060748|0.067706|0.061601|0.065180|0.077022|0.064630|0.301535|0.500000| |2.106898|2.313172|2.049998|4.576721|3.013301|0.078643|3.663443|0.091499|7.804986|6.260090|8.739418|17.585652|8.721351|5.849835|10.588975|4.144395|0.103374|3.660127|6.345316|3.040036|2.960589|4.897658|18.742637|4.420175|4.156216|4.343981|4.498614|0.054270|0.062277|0.054715|0.053256|0.059089|0.053118|0.221022|0.176329|0.500000| |1.951274|2.175626|1.984584|4.321329|2.874729|0.078250|3.442300|0.088219|7.753784|5.805954|8.740024|17.575521|8.667898|6.056866|8.311151|3.528073|0.088323|3.067639|5.523217|2.814289|2.850766|4.617113|18.115680|4.240321|3.951181|4.376059|4.164978|0.050356|0.056453|0.051236|0.051877|0.058230|0.051243|0.186934|0.225199|0.303890|0.500000| |2.188077|2.363956|2.075978|4.866470|3.101049|0.080060|4.047358|0.108401|8.076761|6.661785|6.097498|8.746025|17.581012|8.832312|11.747515|4.667023|0.127535|3.674700|5.855306|2.901041|2.670990|4.282132|15.793199|3.467260|3.533355|3.730491|4.387114|0.055210|0.065229|0.058079|0.055136|0.059126|0.052896|0.139687|0.135210|0.228789|0.178723|0.500000| |1.963237|2.150251|1.948793|4.404072|2.829982|0.076303|3.573021|0.098191|7.541084|5.710057|5.771938|8.627517|17.578656|8.711953|8.456532|3.682372|0.098655|2.980792|5.018365|2.606733|2.498925|3.972402|15.014557|3.292695|3.330959|3.649649|3.952111|0.049890|0.057176|0.052616|0.052083|0.056421|0.049665|0.124822|0.145307|0.185010|0.223060|0.303248|0.500000| |2.366891|2.709416|2.463836|5.828895|3.956972|0.110281|5.381819|0.152524|12.937554|8.925657|6.951814|6.540916|8.755869|17.544157|10.218655|4.719511|0.120519|3.544771|6.120039|3.354267|3.196550|4.761524|17.470172|3.734509|3.750094|4.341589|4.894575|0.058974|0.067694|0.063568|0.065751|0.073045|0.061053|0.140101|0.196224|0.135908|0.161307|0.174347|0.218520|0.500000| |2.598643|2.888148|2.526607|6.385417|4.122457|0.107106|6.098533|0.184281|11.807186|8.712779|5.653995|5.604953|8.645187|17.565896|12.962418|6.056810|0.170321|4.117275|6.485341|3.436814|3.050049|4.610704|16.423132|3.447686|3.602644|3.970778|5.122583|0.063621|0.076356|0.070197|0.068041|0.072572|0.062300|0.125769|0.138597|0.130805|0.127744|0.219853|0.193894|0.301001|0.500000| |3.986609|4.216217|3.206151|8.103996|5.004014|0.110184|5.551948|0.124630|8.561594|5.105509|4.397189|3.738271|3.585916|3.878738|13.503378|8.911432|0.203657|17.649641|16.934102|5.880000|4.415904|7.470751|23.774857|4.901105|5.432363|5.050462|8.934778|0.099175|0.131814|0.095124|0.079973|0.086378|0.082689|0.137895|0.102032|0.108860|0.086593|0.105540|0.082800|0.091650|0.106693|0.500000| |6.199364|6.353053|4.228269|12.296428|6.540617|0.132570|6.375692|0.146459|8.416423|4.411995|3.612679|3.050384|3.057537|3.509506|10.236047|8.836341|0.221940|17.602809|16.501488|7.335707|4.715250|7.588105|22.922087|4.357764|5.236023|5.010431|12.772842|0.141213|0.228921|0.138915|0.104509|0.108182|0.105806|0.107111|0.089136|0.084795|0.072997|0.087833|0.072817|0.086061|0.100583|0.301174|0.500000| |3.976347|5.661354|5.812631|9.357193|6.881090|0.218479|4.794116|0.112060|8.579806|3.746381|3.565099|2.767673|2.567223|2.984452|6.314347|3.938518|0.092017|4.267874|10.359101|8.850583|17.665114|16.603191|45.893691|6.864794|8.342774|12.097646|12.712165|0.105031|0.101595|0.096420|0.125336|0.207041|0.148515|0.106115|0.103145|0.072335|0.071567|0.066941|0.064061|0.082865|0.078081|0.100591|0.111714|0.500000| |3.420084|4.500734|4.100577|8.325366|6.777791|0.194140|5.646639|0.122591|11.741456|5.115891|5.164409|3.647949|3.208142|3.723385|8.252395|4.763428|0.104790|5.035390|13.251361|8.934534|17.661545|16.413687|49.761449|9.648513|8.401817|11.686826|10.201217|0.088515|0.093361|0.083569|0.095486|0.131203|0.104233|0.162667|0.150069|0.094191|0.092648|0.082035|0.077903|0.101814|0.092893|0.120705|0.119250|0.298897|0.500000| |2.516961|2.878154|2.630789|4.996147|3.327984|0.088665|3.167241|0.074684|6.193713|3.436998|3.989164|3.251050|2.679663|2.733099|6.143673|3.256121|0.077009|3.733588|8.581050|4.254072|5.214799|11.840009|60.900486|25.896786|12.867625|10.222702|6.406956|0.068897|0.071496|0.061833|0.063947|0.077170|0.072354|0.140439|0.107987|0.092657|0.085258|0.071279|0.066257|0.072520|0.068600|0.105908|0.090298|0.118342|0.158225|0.500000| |2.288824|2.662891|2.538308|4.685727|3.160038|0.088552|2.996201|0.071938|6.093927|3.293821|3.921620|3.174353|2.608672|2.684843|5.514228|2.908860|0.069409|3.132253|7.004657|3.799271|4.998520|10.181611|61.347381|25.911289|11.160330|13.374899|5.698686|0.062398|0.063625|0.057300|0.062209|0.076695|0.069415|0.130450|0.114763|0.086932|0.086611|0.067531|0.065788|0.073732|0.066554|0.085745|0.076971|0.121675|0.162063|0.317900|0.500000| 1592.203888 -9103.137269 3421.917330 -179.148878 -4268.164928 2673.836447 -1594.328481 2.001334 40A4DFFFFFFFFFFD 439C66F11E034644 4322BD528D344E08 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