Mrv2104 05092310002D          

 25 27  0  0  0  0            999 V2000
   -2.8571    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426    0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -0.9590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -1.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298   -0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860   -0.9590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    1.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    1.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -3.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -2.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -3.4340    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -3.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -4.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154   -3.8465    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
  1 18  1  0  0  0  0
  3 17  1  0  0  0  0
 10 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002987

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(OS(O)(=O)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O9S/c16-8-4-10(18)15-11(19)6-12(23-14(15)5-8)7-1-2-9(17)13(3-7)24-25(20,21)22/h1-6,16-18H,(H,20,21,22)

> <INCHI_KEY>
PEQKOWDFKUBMQH-UHFFFAOYSA-N

> <FORMULA>
C15H10O9S

> <MOLECULAR_WEIGHT>
366.3

> <EXACT_MASS>
366.004553076

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7889962996676567

> <JCHEM_AVERAGE_POLARIZABILITY>
32.94802839343469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid

> <JCHEM_LOGP>
2.5778104656666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.577134492928192

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.596594286966094

> <JCHEM_PKA_STRONGEST_BASIC>
-4.84859914108265

> <JCHEM_POLAR_SURFACE_AREA>
150.58999999999997

> <JCHEM_REFRACTIVITY>
84.88659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
luteolin 3'-sulfate

> <JCHEM_VEBER_RULE>
0

$$$$