Mrv1652309042000372D          

 20 22  0  0  0  0            999 V2000
    1.7854    1.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154    1.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -2.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.9901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3568   -0.1651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3581    0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4025    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  6  0  0  0
 18 19  1  0  0  0  0
 18  3  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB002778

> <DATABASE_NAME>
foodb

> <SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C=C1)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15-/m1/s1

> <INCHI_KEY>
RSYUFYQTACJFML-UKRRQHHQSA-N

> <FORMULA>
C15H14O5

> <MOLECULAR_WEIGHT>
274.2687

> <EXACT_MASS>
274.084123558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.512347734652174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
2.098672337

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.732353999322413

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.149760394668172

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2843440587393635

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
72.01880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epiafzelechin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002778

> <GENERIC_NAME>
(-)-Epiafzelechin

$$$$