165553
  CDK     0128212310

 13 14  0  0  0  0  0  0  0  0999 V2000
    5.7316    0.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7316   -1.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0 
  1 13  1  0  0  0  0 
  2  9  1  0  0  0  0 
  2 13  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  5 10  1  0  0  0  0 
  6 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 11  1  0  0  0  0 
 10 11  2  0  0  0  0 
M  END
> <ID>
CHEBI:167430

> <NAME>
1-(3,4-Methylenedioxyphenyl)-propane-1-ol

> <STAR>
2

> <IUPAC_NAME>
1-(1,3-benzodioxol-5-yl)propan-1-ol

> <FORMULA>
C10H12O3

> <MASS>
180.203

> <MONOISOTOPIC_MASS>
180.07864

> <CHARGE>
0

> <SMILES>
O1C=2C=C(C(O)CC)C=CC2OC1

> <INCHI>
InChI=1S/C10H12O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h3-5,8,11H,2,6H2,1H3

> <INCHIKEY>
PXFYAFDHWSXVLU-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
6890-30-8

> <CHEMIDPLUS>
6890-30-8

$$$$