Formononetin
  Mrv2104 06072104202D          

 20 22  0  0  0  0            999 V2000
    3.2151   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000224

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3

> <INCHI_KEY>
HKQYGTCOTHHOMP-UHFFFAOYSA-N

> <FORMULA>
C16H12O4

> <MOLECULAR_WEIGHT>
268.268

> <EXACT_MASS>
268.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7687679061608454

> <JCHEM_AVERAGE_POLARIZABILITY>
27.843678310293292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
2.8763317673333333

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.478252867302431

> <JCHEM_PKA_STRONGEST_BASIC>
-4.71378120136908

> <JCHEM_POLAR_SURFACE_AREA>
55.76

> <JCHEM_REFRACTIVITY>
74.18430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formononetin

> <JCHEM_VEBER_RULE>
0

$$$$