?
  Mrv0541 03201314182D          

 14 15  0  0  0  0            999 V2000
    1.5262    5.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    4.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406    3.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    4.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    5.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406    5.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120    5.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    3.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    2.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3836    2.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0964    2.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0964    3.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3836    4.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3836    5.0519    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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059943

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CC=C1C1OCC(O)CO1

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

> <INCHI_KEY>
NCMQNBRXQZBDML-UHFFFAOYSA-N

> <FORMULA>
C11H14O3

> <MOLECULAR_WEIGHT>
194.2271

> <EXACT_MASS>
194.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.746262988902416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.839486618333333

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.66743656364336

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3816632470623933

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
52.440900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e+01 g/l

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

> <JCHEM_VEBER_RULE>
1

> <HMDB_ID>
HMDB0059943

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

$$$$