12414277
  CDK     0602212311

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.2886   -0.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326   -0.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886    0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5951   -0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076   -0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076    0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0 
  1  7  1  0  0  0  0 
  2 13  1  0  0  0  0 
  3 15  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  8  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  8 13  1  0  0  0  0 
  8 14  2  0  0  0  0 
  9 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
M  END
> <ID>
CHEBI:174109

> <NAME>
(R)-Bitalin A

> <STAR>
2

> <IUPAC_NAME>
1-[2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzouran-5-yl]ethanone

> <FORMULA>
C13H14O3

> <MASS>
218.252

> <MONOISOTOPIC_MASS>
218.09429

> <CHARGE>
0

> <SMILES>
O1C(CC2=C1C=CC(=C2)C(=O)C)C(CO)=C

> <INCHI>
InChI=1S/C13H14O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-5,13-14H,1,6-7H2,2H3

> <INCHIKEY>
JRWKMIYLVXKKAN-UHFFFAOYSA-N

$$$$