Mrv2104 12212309102D          

 19 20  0  0  1  0            999 V2000
   15.3968  -13.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0647  -12.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6511  -13.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7317  -13.0721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4761  -13.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1656  -14.5228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5165  -12.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1292  -13.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5581  -13.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5581  -14.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8436  -12.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8436  -14.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1292  -14.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2726  -12.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8436  -15.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9871  -13.3703    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.3996  -12.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5746  -14.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7015  -13.7828    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
 12 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002185

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC(OS(O)(=O)=O)=CC(C[C@H]2CCC(=O)O2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O7S/c12-8-3-7(4-9-1-2-11(13)17-9)5-10(6-8)18-19(14,15)16/h3,5-6,9,12H,1-2,4H2,(H,14,15,16)/t9-/m1/s1

> <INCHI_KEY>
CVGUPVHDNVLHLW-SECBINFHSA-N

> <FORMULA>
C11H12O7S

> <MOLECULAR_WEIGHT>
288.27

> <EXACT_MASS>
288.0303739

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0117272087232785

> <JCHEM_AVERAGE_POLARIZABILITY>
26.09871447135356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-hydroxy-5-{[(2R)-5-oxooxolan-2-yl]methyl}phenyl)oxidanesulfonic acid

> <JCHEM_LOGP>
1.1400087083333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.925682156706696

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1403137930433016

> <JCHEM_PKA_STRONGEST_BASIC>
-6.035839647186492

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
63.2995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3-hydroxy-5-{[(2R)-5-oxooxolan-2-yl]methyl}phenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$