Mrv2104 03172309032D          

 23 24  0  0  0  0            999 V2000
    0.3125    1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125   -0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    1.4723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414   -0.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309    1.0598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4984    1.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1658    1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9109    0.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859    0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -0.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    2.2973    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -1.0028    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    2.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    2.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    1.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268   -1.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558   -1.4153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -1.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  6  0  0  0
 13 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 23  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002790

> <DATABASE_NAME>
phytohub

> <SMILES>
OS(=O)(=O)OC1=CC=C(C[C@H]2CCC(=O)C2)C=C1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1/C12H14O9S2/c13-10-3-1-8(6-10)5-9-2-4-11(20-22(14,15)16)12(7-9)21-23(17,18)19/h2,4,7-8H,1,3,5-6H2,(H,14,15,16)(H,17,18,19)/t8-/s2

> <INCHI_KEY>
AHCSTTURSNKEEE-SVGMAFHSNA-N

> <FORMULA>
C12H14O9S2

> <MOLECULAR_WEIGHT>
366.36

> <EXACT_MASS>
366.007924379

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999999992080129

> <JCHEM_AVERAGE_POLARIZABILITY>
32.31635025183891

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-{[(1R)-3-oxocyclopentyl]methyl}-2-(sulfooxy)phenyl)oxidanesulfonic acid

> <JCHEM_LOGP>
1.3512599976666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.9651503415685594

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6488986855890753

> <JCHEM_PKA_STRONGEST_BASIC>
-7.352477641873859

> <JCHEM_POLAR_SURFACE_AREA>
144.26999999999998

> <JCHEM_REFRACTIVITY>
76.83639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4-{[(1R)-3-oxocyclopentyl]methyl}-2-(sulfooxy)phenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$