Mrv1909 02092022482D          

 18 19  0  0  0  0            999 V2000
    0.3572   -0.2061    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
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 17  2  0  0  0  0
 17 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
 13  8  2  0  0  0  0
  8 11  1  0  0  0  0
 11  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
  5  2  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  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>
CDRPUGZCRXZLFL-OWOJBTEDSA-N

> <FORMULA>
C14H12O4

> <MOLECULAR_WEIGHT>
244.246

> <EXACT_MASS>
244.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.04939037518480559

> <JCHEM_AVERAGE_POLARIZABILITY>
25.458696611337054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
3.0988255646666665

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.99495200373355

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.405793112852761

> <JCHEM_PKA_STRONGEST_BASIC>
-6.17802613894337

> <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>
azoxystrobin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08399

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Piceatannol

> <SYNONYMS>
3-hydroxyresveratol; 3,3',4,5'-Tetrahydroxystilbene; 3,3',4'5-Tetrahydroxystilbene; 3,5,3',4'-tetrahydroxystilbene; 4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]benzene-1,2-diol; Piceatannol

$$$$