Mrv2104 06072104202D          

 19 21  0  0  0  0            999 V2000
   21.1299  -23.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4154  -22.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8431  -23.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8444  -23.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1299  -22.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5575  -23.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5575  -25.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7009  -24.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4154  -23.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8431  -24.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8444  -22.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2720  -23.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7009  -23.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2720  -24.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9865  -23.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1286  -25.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9865  -22.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5588  -22.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9865  -25.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 17 15  2  0  0  0  0
 18 11  1  0  0  0  0
 19  8  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000222

> <DATABASE_NAME>
phytohub

> <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_NEUTRAL_MICROSPECIES_CHARGE>
-0.780104264507747

> <JCHEM_AVERAGE_POLARIZABILITY>
25.746505585407

> <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_NEUTRAL_CHARGE>
-1

> <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

$$$$