Sakuranetin
  Mrv2104 06072104222D          

 21 23  0  0  0  0            999 V2000
   -0.7145   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.1179    0.0000 C   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  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  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
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000398

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3

> <INCHI_KEY>
DJOJDHGQRNZXQQ-UHFFFAOYNA-N

> <FORMULA>
C16H14O5

> <MOLECULAR_WEIGHT>
286.283

> <EXACT_MASS>
286.084123551

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.02658011059662578

> <JCHEM_AVERAGE_POLARIZABILITY>
29.408474828418044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.9810021063333334

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.538189206357423

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.62401089215263

> <JCHEM_PKA_STRONGEST_BASIC>
-4.601141020848354

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
75.77210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sakuranetin

> <JCHEM_VEBER_RULE>
0

$$$$