Marvin  12100816092D          

 20 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
    1.1034   -1.4344    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0368   -1.4344    0.0000 H   0  3  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  CHG  2  19  -1  20   1
M  END
> <ID>
CHEBI:31191

> <NAME>
alprenolol hydrochloride

> <STAR>
3

> <SYNONYM>
Alprenolol HCl; 1-Isopropylamino-3-(o-allylphenoxy)-2-propanol hydrochloride; 1-(o-Allylphenoxy)-3-(isopropylamino)-2-propanol hydrochloride; 1-(2-Allylphenoxy)-3-isopropylamino-2-propanol hydrochloride

> <IUPAC_NAME>
1-[2-(prop-2-en-1-ylphenoxy)]-3-(isopropylamino)propan-2-ol hydrochloride

> <FORMULA>
C15H23NO2.HCl

> <MASS>
285.80930

> <MONOISOTOPIC_MASS>
285.14956

> <CHARGE>
0

> <SMILES>
[H+].[Cl-].CC(C)NCC(O)COc1ccccc1CC=C

> <INCHI>
InChI=1S/C15H23NO2.ClH/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;1H

> <INCHIKEY>
RRCPAXJDDNWJBI-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
4029431

> <CAS_REGISTRY_NUMBER>
13707-88-5

> <CHEMIDPLUS>
13707-88-5

> <DRUGBANK_ACCESSION>
DB00866

> <KEGG_DRUG_ACCESSION>
D01182

$$$$