Mrv0541 02241214562D          

 12 12  0  0  0  0            999 V2000
    1.0706   -1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    0.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    1.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12618

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3

> <INCHI_KEY>
DFYRUELUNQRZTB-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.05041544941590154

> <JCHEM_AVERAGE_POLARIZABILITY>
16.942995750186867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.0696567473333332

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.559514731409475

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.274969994019505

> <JCHEM_PKA_STRONGEST_BASIC>
-4.897013421414668

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
44.90490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12618

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Apocynin

> <SYNONYMS>
Acetovanillone

$$$$