Pinocembrin
  Mrv1652303082008412D          

 19 21  0  0  1  0            999 V2000
    0.0000   -0.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002758

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2

> <INCHI_KEY>
URFCJEUYXNAHFI-UHFFFAOYSA-N

> <FORMULA>
C15H12O4

> <MOLECULAR_WEIGHT>
256.257

> <EXACT_MASS>
256.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.271680082749356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
3.1386733719999995

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.508211062918413

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.866811828409287

> <JCHEM_PKA_STRONGEST_BASIC>
-4.950227971056941

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
69.30890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pinocembrin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002758

> <GENERIC_NAME>
Pinocembrin

$$$$