Mrv0541 02241214392D          

 19 20  0  0  0  0            999 V2000
   -0.4538    1.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    2.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    2.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143    2.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969    1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575    0.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143   -1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318    2.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318    0.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575    0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -2.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886   -2.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012375

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(\C=C/C2=CC=C(O)C=C2)=CC(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3-

> <INCHI_KEY>
VLEUZFDZJKSGMX-ARJAWSKDSA-N

> <FORMULA>
C16H16O3

> <MOLECULAR_WEIGHT>
256.2964

> <EXACT_MASS>
256.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.698475918334296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]phenol

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.694178998333333

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.496137408896722

> <JCHEM_PKA_STRONGEST_BASIC>
-4.537862421035576

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
76.42009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]phenol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012375

> <GENERIC_NAME>
Pterostilbene

$$$$