VXX
  Mrv0541 02241214162D          

 13 13  0  0  0  0            999 V2000
    2.0879   -0.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879   -1.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -0.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -1.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -0.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -0.0944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -1.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   -0.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699   -0.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    0.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5169   -0.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -1.7444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313   -0.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08711

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3

> <INCHI_KEY>
BVWTXUYLKBHMOX-UHFFFAOYSA-N

> <FORMULA>
C9H10O4

> <MOLECULAR_WEIGHT>
182.1733

> <EXACT_MASS>
182.057908808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.009970368108260387

> <JCHEM_AVERAGE_POLARIZABILITY>
18.09491265747998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-hydroxy-3-methoxybenzoate

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.5154861926666663

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.99693700044588

> <JCHEM_PKA_STRONGEST_BASIC>
-4.896925778812261

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
46.5274

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08711

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methyl vanillate

> <SYNONYMS>
4-hydroxy-3-methoxy methyl benzoate; 4-hydroxy-3-methoxybenzoic acid methyl ester; Methyl 3-methoxy-4-hydroxybenzoate; Methyl 4-hydroxy-3-methoxybenzoate; Vanillic acid, methyl ester

$$$$