Marvin  04260615412D          

 19 19  0  0  0  0            999 V2000
   -1.0312    2.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457    1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    1.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4602    2.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8891    2.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977    1.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122    1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411    1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    1.1125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    1.5250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6845    1.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266    1.1125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8266    0.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  4  2  0  0  0  0
  5  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3 10  2  0  0  0  0
 10  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 18 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <ID>
CHEBI:6904

> <NAME>
metoprolol

> <DEFINITION>
A propanolamine that is 1-(propan-2-ylamino)propan-2-ol substituted by a  4-(2-methoxyethyl)phenoxy group at position 1.

> <STAR>
3

> <SYNONYM>
Metoprolol; Metoprolol; 1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol; (RS)-Metoprolol

> <IUPAC_NAME>
1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol

> <FORMULA>
C15H25NO3

> <MASS>
267.36394

> <MONOISOTOPIC_MASS>
267.18344

> <CHARGE>
0

> <SMILES>
COCCc1ccc(OCC(O)CNC(C)C)cc1

> <INCHI>
InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3

> <INCHIKEY>
IUBSYMUCCVWXPE-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
51384-51-1

> <REAXYS_REGISTRY_NUMBER>
1117585

> <CHEMIDPLUS>
51384-51-1

> <DRUGBANK_ACCESSION>
DB00264

> <KEGG_COMPOUND_ACCESSION>
C07202

> <KEGG_DRUG_ACCESSION>
D02358

> <LINCS_ACCESSION>
LSM-1259

> <WIKIPEDIA_ACCESSION>
Metoprolol

> <PUBMED_CITATION>
15140634; 15797646; 23314750; 24025984

$$$$