PIT
  Mrv0541 02241214042D          

 18 19  0  0  0  0            999 V2000
   -1.8307    1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452    1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452    0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307   -0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018   -0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   -0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416    0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561   -0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561   -1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   -1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706   -1.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597   -0.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    2.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706    0.2105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3 16  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08399

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC(\C=C\C2=CC=C(O)C(O)=C2)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+

> <INCHI_KEY>
InChIKey=CDRPUGZCRXZLFL-OWOJBTEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.45225151714544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
244.073558872

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
3.0988255646666665

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MASS>
244.2427

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.49495200373355

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.905793112852761

> <JCHEM_PKA_STRONGEST_BASIC>
-5.678026138943371

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
69.4364

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piceatannol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08399

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PICEATANNOL

$$$$