Mrv2104 12142213542D          

 17 18  0  0  0  0            999 V2000
    0.3126   -0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415   -0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    0.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308    0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164   -1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   -1.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453   -1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453   -0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164   -0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705   -0.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    2.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597   -1.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14  4  2  0  0  0  0
 10  3  2  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 11  2  0  0  0  0
  6 13  2  0  0  0  0
  5 13  1  0  0  0  0
  5  9  2  0  0  0  0
  9  8  1  0  0  0  0
  8  7  2  0  0  0  0
  7  6  1  0  0  0  0
  8 17  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000324

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+

> <INCHI_KEY>
LUKBXSAWLPMMSZ-OWOJBTEDSA-N

> <FORMULA>
C14H12O3

> <MOLECULAR_WEIGHT>
228.247

> <EXACT_MASS>
228.078644246

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.529834633965336e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
24.54276419250356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
3.4023908863333325

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.12809455952825

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.493489164415605

> <JCHEM_PKA_STRONGEST_BASIC>
-6.178025720766968

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
67.45550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
resveratrol

> <JCHEM_VEBER_RULE>
0

$$$$