Mrv0541 02241218032D          

 22 24  0  0  0  0            999 V2000
   -0.3544   -0.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468    1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431    2.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720    2.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7758    1.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921    1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632    1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959    0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -0.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796   -2.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708   -1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997   -1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123   -1.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085   -2.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  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
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  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 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000861

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3

> <INCHI_KEY>
MBNGWHIJMBWFHU-UHFFFAOYSA-N

> <FORMULA>
C16H12O6

> <MOLECULAR_WEIGHT>
300.2629

> <EXACT_MASS>
300.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.83669989946849

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.5490178679999995

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.1188900746853

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.637302029241538

> <JCHEM_PKA_STRONGEST_BASIC>
-4.774841182860492

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
79.37710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diosmetin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000861

> <GENERIC_NAME>
Diosmetin

$$$$