Mrv1652309261710592D          

 11 11  0  0  0  0            999 V2000
   15.9429  -28.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9409  -29.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6600  -28.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6543  -29.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3714  -28.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2296  -28.0843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3714  -29.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2274  -29.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7962  -28.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0829  -28.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5110  -28.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7  4  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008754

> <DATABASE_NAME>
foodb

> <SMILES>
OCCC1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2

> <INCHI_KEY>
JUUBCHWRXWPFFH-UHFFFAOYSA-N

> <FORMULA>
C8H10O3

> <MOLECULAR_WEIGHT>
154.1632

> <EXACT_MASS>
154.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.737149641805702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-hydroxyethyl)benzene-1,2-diol

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
0.8874266103333335

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.885859929231167

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.448236457043842

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4099441681107265

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
41.5907

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxytyrosol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB008754

> <GENERIC_NAME>
Hydroxytyrosol

$$$$