Mrv2104 02162409512D          

 18 19  0  0  0  0            999 V2000
   -3.3417    0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609   -0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116   -1.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6147   -0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715   -0.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -0.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060   -1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   -0.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847   -0.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    1.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282   -1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    1.8194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947    1.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    2.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458    1.8194    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
  2 12  2  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  0  0  0  0
  8 14  1  0  0  0  0
  3  4  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 18 15  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001751

> <DATABASE_NAME>
phytohub

> <SMILES>
OS(=O)(=O)OC1=CC(CC2CCC(=O)O2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C11H12O6S/c12-11-5-4-9(16-11)6-8-2-1-3-10(7-8)17-18(13,14)15/h1-3,7,9H,4-6H2,(H,13,14,15)

> <INCHI_KEY>
DPRDYFJWDRNYAZ-UHFFFAOYNA-N

> <FORMULA>
C11H12O6S

> <MOLECULAR_WEIGHT>
272.27

> <EXACT_MASS>
272.03545928

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999989558892

> <JCHEM_AVERAGE_POLARIZABILITY>
25.03304416219583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
1.4435740299999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9812497991221525

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043280594324714

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
61.31860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$