Marvin  01210910372D          

 23 23  0  0  0  0            999 V2000
   -0.8839    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    1.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740    1.3554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695   -2.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740   -1.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884   -2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029   -1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884   -3.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450    0.5304    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
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 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
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <ID>
CHEBI:3127

> <NAME>
bisoprolol

> <STAR>
3

> <SYNONYM>
Bisoprolol; (RS)-1-(4-(2-Isopropoxyethoxymethyl)phenoxy)-3-(isopropylamino)-2-propanol; (+-)-1-((alpha-(2-Isopropoxyethoxy)-p-tolyl)oxy)-3-(isopropylamino)-2-propanol

> <IUPAC_NAME>
1-{4-[(2-isopropoxyethoxy)methyl]phenoxy}-3-(isopropylamino)propan-2-ol

> <INN>
bisoprololum; bisoprolol; bisoprolol

> <FORMULA>
C18H31NO4

> <MASS>
325.44308

> <MONOISOTOPIC_MASS>
325.22531

> <CHARGE>
0

> <SMILES>
CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1

> <INCHI>
InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3

> <INCHIKEY>
VHYCDWMUTMEGQY-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
66722-44-9

> <CHEMIDPLUS>
66722-44-9

> <DRUGBANK_ACCESSION>
DB00612

> <KEGG_COMPOUND_ACCESSION>
C06852

> <KEGG_DRUG_ACCESSION>
D02342

> <LINCS_ACCESSION>
LSM-1886

> <WIKIPEDIA_ACCESSION>
Bisoprolol

$$$$