Marvin  09061314442D          

 32 33  0  0  1  0            999 V2000
   15.3998  -14.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3998  -15.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2480  -16.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0962  -15.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0962  -14.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2480  -13.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9266  -13.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7817  -14.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6586  -13.8231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242  -14.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957  -13.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2642  -14.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343  -13.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977  -14.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901  -15.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1169  -16.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9266  -12.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2510  -15.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3778  -16.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5119  -15.8192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6387  -16.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6313  -17.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7581  -18.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7506  -19.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5951  -20.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683  -19.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758  -18.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3065  -17.7583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9190  -17.7814    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.5517  -13.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6874  -14.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5517  -16.4813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
  1 30  1  0  0  0  0
 30 31  1  0  0  0  0
  2 32  1  0  0  0  0
M  END
> <ID>
CHEBI:75037

> <NAME>
vilanterol

> <DEFINITION>
An dichlorobenzene derivative that is used in the form of its trifenate salt for treatment of chronic obstructive pulmonary disease.

> <STAR>
3

> <SYNONYM>
GW642444x; GW-642444x

> <IUPAC_NAME>
4-{(1R)-2-[(6-{2-[(2,6-dichlorobenzyl)oxy]ethoxy}hexyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol

> <INN>
vilanterolum; vilanterol; vilanterol; vilanterol

> <FORMULA>
C24H33Cl2NO5

> <MASS>
486.42900

> <MONOISOTOPIC_MASS>
485.17358

> <CHARGE>
0

> <SMILES>
OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCOCc1c(Cl)cccc1Cl

> <INCHI>
InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/t24-/m0/s1

> <INCHIKEY>
DAFYYTQWSAWIGS-DEOSSOPVSA-N

> <CAS_REGISTRY_NUMBER>
503068-34-6

> <REAXYS_REGISTRY_NUMBER>
11820500

> <CHEMIDPLUS>
503068-34-6

> <KEGG_DRUG_ACCESSION>
D09696

> <WIKIPEDIA_ACCESSION>
Vilanterol

> <PUBMED_CITATION>
22241764; 22955035; 23043183; 23284643; 23348973; 23569370; 23830094

$$$$