Mrv0541 02231220282D          

 19 21  0  0  0  0            999 V2000
   17.8603   -3.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8603   -5.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7725   -3.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2881   -6.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1458   -4.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1458   -3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8603   -5.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4315   -5.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5748   -4.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5748   -3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4315   -5.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7171   -4.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3122   -5.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3122   -3.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0596   -4.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0596   -3.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7171   -6.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0026   -5.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0026   -5.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  2  0  0  0  0
  3 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023752

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=CC=C(C=C1)C1COC2=C(C=CC(O)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,16-17H,8H2

> <INCHI_KEY>
JHYXBPPMXZIHKG-UHFFFAOYSA-N

> <FORMULA>
C15H12O4

> <MOLECULAR_WEIGHT>
256.2534

> <EXACT_MASS>
256.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.761430116176626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.3812234356666666

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.501081398648399

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.775319135909201

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9060041662312335

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
69.69560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+/-)-dihydrodaidzein

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023752

> <GENERIC_NAME>
Dihydrodaidzein

$$$$