Mrv2104 12212309382D          

 20 21  0  0  1  0            999 V2000
   15.2120  -13.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8798  -12.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4662  -14.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5468  -13.3246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2913  -14.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9807  -14.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3316  -13.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9443  -13.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3733  -13.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3733  -14.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6588  -13.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6588  -14.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9443  -14.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0877  -13.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0877  -14.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6587  -15.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0877  -15.6854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.9127  -15.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2627  -15.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0877  -16.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  6  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11  8  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002218

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC(C[C@H]2CCC(=O)O2)=CC(O)=C1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O8S/c12-8-4-6(3-7-1-2-10(14)18-7)5-9(13)11(8)19-20(15,16)17/h4-5,7,12-13H,1-3H2,(H,15,16,17)/t7-/m1/s1

> <INCHI_KEY>
NPIMUIQBYBJSBB-SSDOTTSWSA-N

> <FORMULA>
C11H12O8S

> <MOLECULAR_WEIGHT>
304.27

> <EXACT_MASS>
304.02528852

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0012466642560214

> <JCHEM_AVERAGE_POLARIZABILITY>
27.037944502756506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2,6-dihydroxy-4-{[(2R)-5-oxooxolan-2-yl]methyl}phenyl)oxidanesulfonic acid

> <JCHEM_LOGP>
2.1364433866666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.938741923277975

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.30219775569222

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1240228830472905

> <JCHEM_POLAR_SURFACE_AREA>
130.35999999999999

> <JCHEM_REFRACTIVITY>
65.28040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2,6-dihydroxy-4-{[(2R)-5-oxooxolan-2-yl]methyl}phenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$