Mrv2104 12212309052D          

 23 24  0  0  1  0            999 V2000
   15.2120  -13.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8798  -12.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4662  -14.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5468  -13.4170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2913  -14.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9807  -14.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3316  -13.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9443  -13.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3733  -13.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3733  -14.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6588  -13.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6588  -14.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9443  -14.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6587  -15.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9442  -16.1902    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.3567  -16.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5318  -15.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2297  -16.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0877  -14.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0877  -15.7778    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.9127  -15.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2627  -15.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0877  -16.6028    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
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 14 15  1  0  0  0  0
 10 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002162

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O10S2/c12-11-4-2-8(19-11)5-7-1-3-9(20-22(13,14)15)10(6-7)21-23(16,17)18/h1,3,6,8H,2,4-5H2,(H,13,14,15)(H,16,17,18)/t8-/m1/s1

> <INCHI_KEY>
HVCPXZLINMFQBT-MRVPVSSYSA-N

> <FORMULA>
C11H12O10S2

> <MOLECULAR_WEIGHT>
368.33

> <EXACT_MASS>
367.987188934

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999999993793138

> <JCHEM_AVERAGE_POLARIZABILITY>
31.044247982553944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.6646953619999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.073014695008818

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7550850900266743

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043299093903347

> <JCHEM_POLAR_SURFACE_AREA>
153.5

> <JCHEM_REFRACTIVITY>
73.29129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$