Mrv2104 10222109462D          

 24 26  0  0  0  0            999 V2000
   -2.6016    0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161   -0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161   -0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873   -0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873   -0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727    0.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584   -0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584   -0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588    1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    0.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588   -0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732    0.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732    1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -2.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -2.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    0.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057    1.4032    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133    2.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0307    1.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980    0.5853    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
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  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
 10 13  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  2  0  0  0  0
  4 19  1  0  0  0  0
  2 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002144

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C15H12O8S/c16-9-5-11(17)15-12(18)7-13(22-14(15)6-9)8-1-3-10(4-2-8)23-24(19,20)21/h1-6,13,16-17H,7H2,(H,19,20,21)

> <INCHI_KEY>
LQAWJBRSYCPTLK-UHFFFAOYNA-N

> <FORMULA>
C15H12O8S

> <MOLECULAR_WEIGHT>
352.31

> <EXACT_MASS>
352.02528852

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1224374485735527

> <JCHEM_AVERAGE_POLARIZABILITY>
32.904126607973765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
2.3597947039999996

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.86681200744356

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3493266753994395

> <JCHEM_PKA_STRONGEST_BASIC>
-4.951979767859974

> <JCHEM_POLAR_SURFACE_AREA>
130.35999999999999

> <JCHEM_REFRACTIVITY>
81.2816

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$