5281708
  -OEChem-10061700013D

 29 31  0     0  0  0  0  0  0999 V2000
    1.3932    1.8482   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -1.9767   -0.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8921    0.3319    0.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1172   -0.2120    0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   -0.5382   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201    0.3524   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    0.7889   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3899   -0.8260   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846    0.2056   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484    1.5675   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -1.5780    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.0839    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981    0.1514   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652    0.1189    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    0.0475    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1327   -1.2804    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0859    0.0114   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529   -0.0214    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7633   -0.0750    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128    2.4940   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566   -2.6183   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    2.1178    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1843    0.2162   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258    0.1580    2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527   -2.0945    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275   -0.0295   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750   -0.0886    2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926   -0.5021    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4433   -0.2312   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 19  1  0  0  0  0
  4 29  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13182

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZQSIJRDFPHDXIC-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$