Marvin  12100814592D          

 18 18  0  0  0  0            999 V2000
   -2.8580   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1 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
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <ID>
CHEBI:51211

> <NAME>
alprenolol

> <DEFINITION>
A secondary alcohol that is propan-2-ol substituted by a 2-allylphenoxy group at position 1 and an isopropylamino group at position 3. It is a β-adrenergic antagonist used as a antihypertensive, anti-arrhythmia and a sympatholytic agent.

> <STAR>
3

> <SYNONYM>
Alfeprol; 1-(o-Allylphenoxy)-3-(isopropylamino)-2-propanol; 1-(2-Allylphenoxy)-3-isopropylamino-2-propanol

> <IUPAC_NAME>
1-[2-(propen-2-ylphenoxy)]-3-(isopropylamino)propan-2-ol

> <INN>
alprenololum; alprenolol; alprenolol; alprenolol

> <FORMULA>
C15H23NO2

> <MASS>
249.34866

> <MONOISOTOPIC_MASS>
249.17288

> <CHARGE>
0

> <SMILES>
CC(C)NCC(O)COc1ccccc1CC=C

> <INCHI>
InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3

> <INCHIKEY>
PAZJSJFMUHDSTF-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1913441

> <CAS_REGISTRY_NUMBER>
13655-52-2

> <REAXYS_REGISTRY_NUMBER>
1913441

> <CHEMIDPLUS>
13655-52-2

> <DRUGBANK_ACCESSION>
DB00866

> <KEGG_DRUG_ACCESSION>
D07156

> <LINCS_ACCESSION>
LSM-1238

> <WIKIPEDIA_ACCESSION>
Alprenolol

> <PUBMED_CITATION>
19203609; 19882938; 21958537; 22841109

$$$$