Mrv2104 12212308562D          

 23 24  0  0  1  0            999 V2000
   15.3968  -13.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0647  -12.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6511  -14.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7317  -13.4170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4761  -14.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1656  -14.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5165  -13.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1292  -13.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5581  -13.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5581  -14.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8436  -13.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8436  -14.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1292  -14.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2726  -13.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8436  -15.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9871  -13.7153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.3996  -13.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5746  -14.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7015  -14.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1291  -16.1902    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.5415  -16.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7166  -15.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4146  -16.6027    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
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002161

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O10S2/c12-11-2-1-8(19-11)3-7-4-9(20-22(13,14)15)6-10(5-7)21-23(16,17)18/h4-6,8H,1-3H2,(H,13,14,15)(H,16,17,18)/t8-/m1/s1

> <INCHI_KEY>
XHSDDTKDIXAVKG-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>
-1.9999999993836668

> <JCHEM_AVERAGE_POLARIZABILITY>
31.682073466160027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{[(2R)-5-oxooxolan-2-yl]methyl}-5-(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>
-2.0597497513329452

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7432541625911764

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043298212418631

> <JCHEM_POLAR_SURFACE_AREA>
153.5

> <JCHEM_REFRACTIVITY>
73.29129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$