Marvin  11131217072D          

 29 32  0  0  1  0            999 V2000
   16.2912  -13.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4405  -12.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2983  -14.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6013  -13.5116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7388  -12.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8770  -11.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2107  -11.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8914  -12.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9833  -13.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8501  -10.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1912  -10.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8515  -11.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1984  -12.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1808  -11.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8368  -12.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8360   -8.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1647   -8.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4477  -15.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4477  -16.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2956  -17.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1460  -16.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1483  -15.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6024  -14.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7544  -15.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7518  -16.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5996  -17.5338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9042  -17.5363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2858  -18.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1531  -12.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  3 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 28  1  0  0  0  0
  1 29  1  1  0  0  0
M  END
> <ID>
CHEBI:68575

> <NAME>
indacaterol

> <DEFINITION>
A monohydroxyquinoline that consists of 5-[(1R)-2-amino-1-hydroxyethyl]-8-hydroxyquinolin-2-one having a 5,6-diethylindan-2-yl group attached to the amino function. Used as the maleate salt for treatment of chronic obstructive pulmonary disease.

> <STAR>
3

> <SYNONYM>
QAB149; QAB-149; QAB 149; 5-(2-(5,6-Diethylindan-2-ylamino)-1-hydroxyethyl)-8-hydroxy-1H-quinolin-2-one

> <IUPAC_NAME>
5-{(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl}-8-hydroxyquinolin-2(1H)-one

> <INN>
indacaterol

> <FORMULA>
C24H28N2O3

> <MASS>
392.49070

> <MONOISOTOPIC_MASS>
392.20999

> <CHARGE>
0

> <SMILES>
CCc1cc2CC(Cc2cc1CC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12

> <INCHI>
InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1

> <INCHIKEY>
QZZUEBNBZAPZLX-QFIPXVFZSA-N

> <CAS_REGISTRY_NUMBER>
312753-06-3

> <REAXYS_REGISTRY_NUMBER>
10392427

> <CHEMIDPLUS>
312753-06-3

> <DRUGBANK_ACCESSION>
DB05039

> <KEGG_DRUG_ACCESSION>
D09318

> <WIKIPEDIA_ACCESSION>
Indacaterol

> <PUBMED_CITATION>
21740451; 21883146; 22035851; 22079756; 22119310; 22122202; 22356291; 22383666; 22419862; 22452977; 22471750; 22483398; 22499359; 22544891; 22573707; 22578206; 22583463; 22611179; 22648561; 22682643; 22726538; 22732017; 22735463; 22848154; 22932315

$$$$