101721000
  CDK     0602212312

 22 24  0  0  0  0  0  0  0  0999 V2000
    5.0063   -1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063    1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939   -1.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352    0.2205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7208   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352    1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8641    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8641   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5787   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5787   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0 
  1 13  1  0  0  0  0 
  2  9  1  0  0  0  0 
  3 12  2  0  0  0  0 
  4 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  6  0  0  0 
  5  8  1  0  0  0  0 
  6  9  2  0  0  0  0 
  6 12  1  0  0  0  0 
  7 11  1  0  0  0  0 
  8 14  2  0  0  0  0 
  8 15  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 13  2  0  0  0  0 
 10 16  1  0  0  0  0 
 13 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
 15 19  2  0  0  0  0 
 16 20  2  0  0  0  0 
 17 22  2  0  0  0  0 
 18 21  2  0  0  0  0 
 19 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
M  END
> <ID>
CHEBI:174817

> <NAME>
7-Hydroxy-R-phenprocoumon

> <STAR>
2

> <IUPAC_NAME>
4,7-dihydroxy-3-[(1R)-1-phenylpropyl]chromen-2-one

> <FORMULA>
C18H16O4

> <MASS>
296.322

> <MONOISOTOPIC_MASS>
296.10486

> <CHARGE>
0

> <SMILES>
O1C(=O)C([C@H](CC)C2=CC=CC=C2)=C(O)C3=C1C=C(O)C=C3

> <INCHI>
InChI=1S/C18H16O4/c1-2-13(11-6-4-3-5-7-11)16-17(20)14-9-8-12(19)10-15(14)22-18(16)21/h3-10,13,19-20H,2H2,1H3/t13-/m1/s1

> <INCHIKEY>
HBAPGROFUGJSGR-CYBMUJFWSA-N

$$$$