SAK
  Mrv0541 02241214092D          

 22 24  0  0  0  0            999 V2000
   -2.0095   -0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240    0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240    1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385    1.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095    1.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -0.1151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1339    0.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -2.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628    0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773   -0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918    0.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918    1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773   -0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628   -1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628   -2.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    0.4688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  6  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 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001472

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]1(CC(=O)C2=C(O1)C=C(OC)C=C2O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1

> <INCHI_KEY>
DJOJDHGQRNZXQQ-AWEZNQCLSA-N

> <FORMULA>
C16H14O5

> <MOLECULAR_WEIGHT>
286.2794

> <EXACT_MASS>
286.084123558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.408587431441504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.9810021063333334

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.030780421501772

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.331411304247268

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9124888523211405

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
75.77210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sakuranetin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001472

> <GENERIC_NAME>
Sakuranetin

$$$$