Mrv1652304062013162D          

 22 23  0  0  0  0            999 V2000
   -4.1545   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5834   -3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2979   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7104   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3778   -2.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1229   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0429   -2.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1624   -2.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -3.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525   -0.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    0.8029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670    1.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381    1.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    1.6279    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
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
 12  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096213

> <DATABASE_NAME>
bmdb

> <SMILES>
OC1=CC(CC2CCC(=O)O2)=CC(OCOS(O)(=O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O9S/c13-9-4-7(3-8-1-2-11(14)21-8)5-10(12(9)15)19-6-20-22(16,17)18/h4-5,8,13,15H,1-3,6H2,(H,16,17,18)

> <INCHI_KEY>
KDFRMSXAKYPTNJ-UHFFFAOYSA-N

> <FORMULA>
C12H14O9S

> <MOLECULAR_WEIGHT>
334.299

> <EXACT_MASS>
334.035852736

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.22279822174403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}methoxy)sulfonic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
0.9326354873333331

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.428075120569327

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2630812162194376

> <JCHEM_PKA_STRONGEST_BASIC>
-5.052919308197139

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
70.86449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxymethoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096213

> <GENERIC_NAME>
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate

$$$$