Mrv1718001221809572D          

 24 26  0  0  0  0            999 V2000
    0.3530    0.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989    1.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279   -1.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989   -1.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279    0.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435   -1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327   -0.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845   -0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845    0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989    0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989   -1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530   -1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133    0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134    0.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102    1.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    1.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133    1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424   -0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13983

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(O)C(OC)=C2OC(=CC(=O)C2=C1O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-5-3-4-6-9(8)18)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3

> <INCHI_KEY>
JWOKGWICZPPYPX-UHFFFAOYSA-N

> <FORMULA>
C17H14O7

> <MOLECULAR_WEIGHT>
330.292

> <EXACT_MASS>
330.073952791

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.333047449379976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.391346602333333

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.227124774359165

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.613571785438357

> <JCHEM_PKA_STRONGEST_BASIC>
-4.597587682240831

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
85.84030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13983

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,7,2′-trihydroxy-6,8-dimethoxyflavone

> <SYNONYMS>
5,7-Dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethoxy-4H-1-benzopyran-4-one

$$$$