Marvin  04011015302D          

 27 26  0  0  0  0            999 V2000
   18.5694   -9.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2839  -10.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9984   -9.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9984   -9.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2839   -8.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5694   -9.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2839   -7.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9984   -7.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5694   -7.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7129   -7.8445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1405   -9.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4260  -10.3195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1405   -9.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8550  -10.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7115   -9.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4260  -11.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4274   -9.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1418  -10.3195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4274   -9.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7128  -10.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8563   -9.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1418  -11.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4274   -7.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1418   -7.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4274   -6.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1023   -7.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3598   -6.8062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
  1 14  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
  3 20  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <ID>
CHEBI:59167

> <NAME>
bambuterol hydrochloride

> <DEFINITION>
The hydrochloride salt of bambuterol. A long acting beta-adrenoceptor agonist used in the treatment of asthma, it is a prodrug for terbutaline.

> <STAR>
3

> <SYNONYM>
bambuterol HCl

> <IUPAC_NAME>
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate) hydrochloride

> <FORMULA>
C18H30ClN3O5

> <MASS>
403.90100

> <MONOISOTOPIC_MASS>
403.18740

> <CHARGE>
0

> <SMILES>
Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C

> <INCHI>
InChI=1S/C18H29N3O5.ClH/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;/h8-10,15,19,22H,11H2,1-7H3;1H

> <INCHIKEY>
LBARATORRVNNQM-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
9451479

> <CAS_REGISTRY_NUMBER>
81732-46-9

> <CHEMIDPLUS>
81732-46-9

> <DRUGBANK_ACCESSION>
DB01408

> <KEGG_DRUG_ACCESSION>
D07489

$$$$