Mrv2104 02162409502D          

 19 20  0  0  0  0            999 V2000
   -3.4522    0.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9713   -0.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220   -1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250   -0.8173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6820    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386    0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242   -0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387   -1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    0.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386    1.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532    2.1067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808    2.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446    2.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    2.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951   -0.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12  8  1  0  0  0  0
 11 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
  2 19  2  0  0  0  0
  4  3  1  6  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001755

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C11H12O7S/c12-9-3-1-7(5-8-2-4-11(13)17-8)6-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16)/t8-/s2

> <INCHI_KEY>
YAXFVDUJDAQPTJ-SVGMAFHSNA-N

> <FORMULA>
C11H12O7S

> <MOLECULAR_WEIGHT>
288.27

> <EXACT_MASS>
288.0303739

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0006893293199282

> <JCHEM_AVERAGE_POLARIZABILITY>
25.78440030700712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
1.7900087083333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.161273303757019

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1298547235396534

> <JCHEM_PKA_STRONGEST_BASIC>
-4.413491424833225

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
63.29950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$