Mrv1718004261817252D          

 11 11  0  0  0  0            999 V2000
    1.4294   -0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    1.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    2.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02069

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(O)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O3/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5,9H,1-2H3

> <INCHI_KEY>
KYFBKHRLIHDKPB-UHFFFAOYSA-N

> <FORMULA>
C8H10O3

> <MOLECULAR_WEIGHT>
154.165

> <EXACT_MASS>
154.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.706193701386256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dimethoxyphenol

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.3543379629999999

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.883973863689809

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5474747067832615

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
40.96529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dimethoxyphenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET02069

> <NAME>
3-hydroxy-4-methoxyanisole

$$$$