Marvin  09180717422D          

 27 28  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -3.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -3.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577   -1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288   -1.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -2.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6413   -2.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2124   -2.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1831   -1.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -1.3209    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4687   -0.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -1.7333    0.0000 N   0  3  1  0  0  0  0  0  0  0  0  0
   -0.7542   -2.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168   -2.5833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668   -2.5833    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  2  4  2  0  0  0  0
  6  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  8  1  0  0  0  0
  9 10  1  0  0  0  0
 18 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 16 13  1  0  0  0  0
 13 17  1  0  0  0  0
 16 14  1  0  0  0  0
 14 18  1  0  0  0  0
 17 15  1  1  0  0  0
 18 26  1  1  0  0  0
 17 22  1  0  0  0  0
 22 18  1  0  0  0  0
 20 19  1  0  0  0  0
 22 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  1  0  0  0
M  CHG  2  22   1  27  -1
M  END
> <ID>
CHEBI:46659

> <NAME>
ipratropium bromide

> <DEFINITION>
The anhydrous form of the bromide salt of ipratropium. An anticholinergic drug, ipratropium bromide blocks the muscarinic cholinergic receptors in the smooth muscles of the bronchi in the lungs. This opens the bronchi, so providing relief in chronic obstructive pulmonary disease and acute asthma.

> <STAR>
3

> <SYNONYM>
N-isopropylnoratropinium bromomethylate; Ipratropiumbromid; ipratropium bromide anhydrous; ipratropium bromide (anhydrous); 8-isopropylnoratropine methobromide; 3alpha-hydroxy-8-isopropyl-1alphaH,5alphaH-tropanium bromide (+-)-tropate; (endo,syn)-(+-)-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-8-azoniabicyclo[3.2.1]octane bromide

> <IUPAC_NAME>
(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octane bromide

> <INN>
ipratropium bromide; ipratropii bromidum; bromuro de ipratropio; bromure d'ipratropium

> <FORMULA>
C20H30BrNO3

> <MASS>
412.36114

> <MONOISOTOPIC_MASS>
411.14091

> <CHARGE>
0

> <SMILES>
[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C

> <INCHI>
InChI=1S/C20H30NO3.BrH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1/t16-,17+,18+,19?,21+;

> <INCHIKEY>
LHLMOSXCXGLMMN-VVQPYUEFSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
10404264

> <CAS_REGISTRY_NUMBER>
22254-24-6

> <CHEMIDPLUS>
22254-24-6

> <DRUGBANK_ACCESSION>
DB00332

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