Mrv2104 03252415472D          

 24 26  0  0  0  0            999 V2000
   -3.2589    1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733    0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2589   -0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444    0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299   -0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155    0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    1.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300    1.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134    1.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    2.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136    2.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8298   -0.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590   -0.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6878   -0.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6878    1.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6878    2.4312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6878    3.2562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628    2.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5128    2.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  7  1  0  0  0  0
  9 11  1  0  0  0  0
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  7 17  2  0  0  0  0
  3 19  1  0  0  0  0
  2 20  1  0  0  0  0
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  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003030

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=C(O)C2=C(OC(=CC2=O)C2=CC=CC=C2)C=C1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O8S/c16-9-6-10(8-4-2-1-3-5-8)22-11-7-12(23-24(19,20)21)14(17)15(18)13(9)11/h1-7,17-18H,(H,19,20,21)

> <INCHI_KEY>
FUWUIHDOFUGESK-UHFFFAOYSA-N

> <FORMULA>
C15H10O8S

> <MOLECULAR_WEIGHT>
350.3

> <EXACT_MASS>
350.009638456

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.421900489713095

> <JCHEM_AVERAGE_POLARIZABILITY>
31.986820731900057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxidanesulfonic acid

> <JCHEM_LOGP>
2.8813757873333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.136795232215477

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5428849808768965

> <JCHEM_PKA_STRONGEST_BASIC>
-4.710500431444771

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
82.9057

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$