Mrv2104 06072104292D          

 20 22  0  0  0  0            999 V2000
   -2.4553    0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553    1.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408    1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264    1.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264    0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408   -0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119    1.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026    1.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026    0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119   -0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119   -1.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698    1.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026   -1.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171   -1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315   -1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171   -0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315    0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460   -0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460   -1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605   -1.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001358

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H

> <INCHI_KEY>
ZCTNPCRBEWXCGP-UHFFFAOYSA-N

> <FORMULA>
C15H10O5

> <MOLECULAR_WEIGHT>
270.24

> <EXACT_MASS>
270.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8033371712946163

> <JCHEM_AVERAGE_POLARIZABILITY>
26.55423675198029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.4268723896666664

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.528055954362387

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.469292865925954

> <JCHEM_PKA_STRONGEST_BASIC>
-5.33753710016622

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
71.6829

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-hydroxydaidzein

> <JCHEM_VEBER_RULE>
0

$$$$