Hesperetin
  Mrv2104 06072104222D          

 22 24  0  0  1  0            999 V2000
    3.8971    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -3.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -3.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331   -0.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -0.9375    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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
 10  7  1  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
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000380

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3

> <INCHI_KEY>
AIONOLUJZLIMTK-UHFFFAOYSA-N

> <FORMULA>
C16H14O6

> <MOLECULAR_WEIGHT>
302.282

> <EXACT_MASS>
302.079038171

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1268839216025549

> <JCHEM_AVERAGE_POLARIZABILITY>
30.27882373369036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.6774367846666665

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.332002686590247

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8617017146792705

> <JCHEM_PKA_STRONGEST_BASIC>
-4.618662915893278

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
77.753

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hesperetine

> <JCHEM_VEBER_RULE>
0

$$$$