Mrv1533007211515422D          
 
 15 15  0  0  1  0            999 V2000
    9.0750   -8.9925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0750   -9.8175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7894  -10.2300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5040   -9.8175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5040   -8.9925    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7894   -8.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2294   -8.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2294  -10.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3605  -10.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7894  -11.0549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3605   -8.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -8.5800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -7.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -8.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -9.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  4  0  0  0
  4  8  1  6  0  0  0
  2  9  1  6  0  0  0
  3 10  1  1  0  0  0
  1 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006009

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC1O[C@H](CS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3-,4+,5-,6?/m1/s1

> <INCHI_KEY>
QFBWOLBPVQLZEH-GASJEMHNSA-N

> <FORMULA>
C6H12O8S

> <MOLECULAR_WEIGHT>
244.21

> <EXACT_MASS>
244.02528852

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.63877731075184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methanesulfonic acid

> <ALOGPS_LOGP>
-2.14

> <JCHEM_LOGP>
-3.2221465006666663

> <ALOGPS_LOGS>
-0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.301066978751235

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.298749642747084

> <JCHEM_PKA_STRONGEST_BASIC>
-3.637378338809672

> <JCHEM_POLAR_SURFACE_AREA>
144.51999999999998

> <JCHEM_REFRACTIVITY>
44.31739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfoquinovose

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23907

> <GENERIC_NAME>
Sulfoquinovose

$$$$