Marvin  04221009472D          

 26 26  0  0  0  0            999 V2000
    7.9312   -5.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6438   -5.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2153   -5.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6438   -4.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204   -4.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2153   -4.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522   -4.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -4.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -5.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -4.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9312   -4.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -6.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0609   -4.2988    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7918   -5.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3729   -5.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522   -3.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -4.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549   -4.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -4.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7801   -4.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -5.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026   -4.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -6.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6603   -7.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3729   -6.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0499   -5.9936    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5 10  1  0  0  0  0
  6  3  2  0  0  0  0
  7 18  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  1  1  0  0  0  0
 13 20  1  0  0  0  0
 14  9  1  0  0  0  0
 15  2  1  0  0  0  0
 16  7  1  0  0  0  0
 17 19  2  0  0  0  0
 18 13  1  0  0  0  0
 19  8  1  0  0  0  0
 20 22  1  0  0  0  0
 21 17  1  0  0  0  0
 22  6  1  0  0  0  0
 23 14  1  0  0  0  0
 24 12  1  0  0  0  0
 25 15  1  0  0  0  0
 11  4  2  0  0  0  0
 21 14  2  0  0  0  0
M  CHG  2  13   1  26  -1
M  END
> <ID>
CHEBI:31282

> <NAME>
bevantolol hydrochloride

> <DEFINITION>
The hydrochloride salt of bevantolol.

> <STAR>
3

> <SYNONYM>
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-3-(3-methylphenoxy)propan-1-aminium chloride; bevantolol hydrochloride; bevantolol HCl; 1-(3,4-dimethoxyphenethylamino)-3-m-tolyloxy-propan-2-ol hydrochloride; (+-)-1-((3,4-dimethoxyphenethyl)amino)-3-(m-tolyloxy)-2-propanol hydrochloride

> <IUPAC_NAME>
1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol hydrochloride

> <FORMULA>
C20H28ClNO4

> <MASS>
381.89400

> <MONOISOTOPIC_MASS>
381.17069

> <CHARGE>
0

> <SMILES>
[Cl-].COc1ccc(CC[NH2+]CC(O)COc2cccc(C)c2)cc1OC

> <INCHI>
InChI=1S/C20H27NO4.ClH/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3;/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3;1H

> <INCHIKEY>
FJTKCFSPYUMXJB-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
5195067

> <CAS_REGISTRY_NUMBER>
42864-78-8

> <CHEMIDPLUS>
42864-78-8

> <KEGG_DRUG_ACCESSION>
D01369

> <PUBMED_CITATION>
2878599

$$$$