Daidzein
  Mrv1572001071617322D          

 19 21  0  0  0  0            999 V2000
    2.8955   -1.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -1.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665   -1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520   -1.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520   -0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665   -0.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376   -0.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769    1.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914    0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914   -0.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058   -0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203   -0.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203    0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348    1.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058    1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   -0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   -1.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13182

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H

> <INCHI_KEY>
ZQSIJRDFPHDXIC-UHFFFAOYSA-N

> <FORMULA>
C15H10O4

> <MOLECULAR_WEIGHT>
254.241

> <EXACT_MASS>
254.057908802

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
25.749073574949946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
2.730437711333333

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.96496507357039

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.476840159725478

> <JCHEM_PKA_STRONGEST_BASIC>
-5.336102454110623

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
69.70200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
daidzein

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13182

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Daidzein

> <SYNONYMS>
4',7-dihydroxyisoflavone; 7-Hydroxy-3-(4-hydroxyphenyl)-4-benzopyrone; 7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one; 7,4'-dihydroxyisoflavone; Daidzeol; Isoaurostatin

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