?
  Mrv0541 03201314182D          

 14 15  0  0  0  0            999 V2000
    1.5263   -2.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -3.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407   -4.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9537   -3.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9537   -2.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407   -2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121   -2.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696   -4.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696   -5.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838   -5.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0967   -5.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0967   -4.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838   -3.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8126   -5.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059945

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(C=C1)C1OCC(O)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c1-8-2-4-9(5-3-8)11-13-6-10(12)7-14-11/h2-5,10-12H,6-7H2,1H3

> <INCHI_KEY>
IIDQVIGMKXQUDM-UHFFFAOYSA-N

> <FORMULA>
C11H14O3

> <MOLECULAR_WEIGHT>
194.2271

> <EXACT_MASS>
194.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.05244684479312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methylphenyl)-1,3-dioxan-5-ol

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
1.839486618333333

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.667437124536164

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3816630017278815

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
52.4409

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methylphenyl)-1,3-dioxan-5-ol

> <JCHEM_VEBER_RULE>
1

> <HMDB_ID>
HMDB0059945

> <GENERIC_NAME>
2-(4-Methylphenyl)-1,3-dioxan-5-ol

$$$$