bucetin
  CDK     0222171949

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.7145   -0.7370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.9735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.9735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  2  0  0  0  0 
  3  6  2  0  0  0  0 
  3  7  1  0  0  0  0 
  8  4  1  0  0  0  0 
  6  9  1  0  0  0  0 
  7 10  2  0  0  0  0 
  8 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
  9 13  2  0  0  0  0 
 10 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 
M  END
> <ID>
CHEBI:31311

> <NAME>
Bucetin

> <STAR>
2

> <SYNONYM>
Bucetin; betadid; (+/-)-Bucetin

> <FORMULA>
C12H17NO3; C12H17NO3

> <MASS>
223.269

> <MONOISOTOPIC_MASS>
223.12084

> <CHARGE>
0

> <SMILES>
N(C(CC(C)O)=O)C1=CC=C(C=C1)OCC

> <INCHI>
InChI=1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)

> <INCHIKEY>
LIAWQASKBFCRNR-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
1083-57-4

> <KEGG_DRUG_ACCESSION>
D01116

$$$$