64513019
  CDK     0512222200

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.7935    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0 
  2 13  1  0  0  0  0 
  2 14  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  7 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 12 13  1  0  0  0  0 
M  END
> <ID>
CHEBI:191580

> <NAME>
1-(4-methoxyphenyl)pentan-3-ol

> <STAR>
2

> <IUPAC_NAME>
1-(4-methoxyphenyl)pentan-3-ol

> <FORMULA>
C12H18O2

> <MASS>
194.274

> <MONOISOTOPIC_MASS>
194.13068

> <CHARGE>
0

> <SMILES>
OC(CCC1=CC=C(OC)C=C1)CC

> <INCHI>
InChI=1S/C12H18O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h5-6,8-9,11,13H,3-4,7H2,1-2H3

> <INCHIKEY>
CBRGLZAWGGVVLG-UHFFFAOYSA-N

$$$$