Mrv0541 02241210002D          

 24 26  0  0  0  0            999 V2000
   -0.6596    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    2.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    3.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    0.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    1.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596   -3.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -0.6183    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
  1 19  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011291

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC2=C(C(O)=C1OC)C(=O)C1=C(C(O)=C(C)C(O)=C1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O7/c1-6-9(18)4-7-11(13(6)19)15(21)8-5-10(23-2)17(24-3)16(22)12(8)14(7)20/h4-5,18-19,22H,1-3H3

> <INCHI_KEY>
RMPPFTPDOBBBQE-UHFFFAOYSA-N

> <FORMULA>
C17H14O7

> <MOLECULAR_WEIGHT>
330.2889

> <EXACT_MASS>
330.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.65512931146834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,5-trihydroxy-6,7-dimethoxy-2-methyl-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
3.5060889676666664

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.849975959294424

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.852661652438938

> <JCHEM_PKA_STRONGEST_BASIC>
-3.348121909411126

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
85.06129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-trihydroxy-6,7-dimethoxy-2-methylanthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011291

> <GENERIC_NAME>
1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone

$$$$