Mrv1652309272007322D          

 19 21  0  0  0  0            999 V2000
10000.0175 9998.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5927 9998.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.165910000.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.592810000.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.878210000.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8782 9999.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5927 9998.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.017910000.6105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.303410000.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3034 9999.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0179 9998.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7324 9999.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.732410000.1980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.874310001.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.159810001.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.445310001.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.445210000.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.159710000.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.874310000.6144    0.0000 C   0  0  0  0  0  0  0  0  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  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
 19 14  1  0  0  0  0
  5  3  1  0  0  0  0
  7  2  1  0  0  0  0
  1 11  2  0  0  0  0
 13 17  1  6  0  0  0
  9  4  2  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB030117

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=CC(O)=C2C(=O)C[C@H](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/t13-/m0/s1

> <INCHI_KEY>
URFCJEUYXNAHFI-ZDUSSCGKSA-N

> <FORMULA>
C15H12O4

> <MOLECULAR_WEIGHT>
256.2534

> <EXACT_MASS>
256.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.272466547500862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-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>
9.508211062918406

> <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>
FDB030117

> <GENERIC_NAME>
(2S)-pinocembrin

$$$$