Mrv1652306031608442D          

 25 28  0  0  1  0            999 V2000
    6.0193   -2.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255   -1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6761   -3.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638   -2.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718    0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070   -2.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.8107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1509    0.3798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2527   -0.4388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6762   -1.0289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8553   -0.9460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9140   -1.1361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   -2.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084   -0.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -0.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108    0.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -1.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700   -1.9484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302    1.6315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5279    1.1136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -1.2638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693   -1.6798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268   -1.3332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
 12 19  1  1  0  0  0
 20  8  1  0  0  0  0
 20 14  2  0  0  0  0
 20 15  2  0  0  0  0
 20 19  1  0  0  0  0
  9 21  1  1  0  0  0
 10 22  1  1  0  0  0
 11 23  1  6  0  0  0
 12 24  1  6  0  0  0
 13 25  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM044997

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12O[C@@]1([H])[C@@]([H])(OS(=O)(=O)C1=CC=C(C)C=C1)[C@@]1([H])OC[C@@]2([H])O1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14O6S/c1-7-2-4-8(5-3-7)20(14,15)19-12-11-10(18-11)9-6-16-13(12)17-9/h2-5,9-13H,6H2,1H3/t9-,10+,11-,12-,13+/m1/s1

> <INCHI_KEY>
XIOHREILWINAMO-MLGHIDQZSA-N

> <FORMULA>
C13H14O6S

> <MOLECULAR_WEIGHT>
298.31

> <EXACT_MASS>
298.051109345

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
32.514515617131195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,4R,5R,6S)-3,7,9-trioxatricyclo[4.2.1.0^{2,4}]nonan-5-yl 4-methylbenzene-1-sulfonate

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
1.9549796400000001

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8487289959981017

> <JCHEM_POLAR_SURFACE_AREA>
74.36000000000001

> <JCHEM_REFRACTIVITY>
66.84590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4R,5R,6S)-3,7,9-trioxatricyclo[4.2.1.0^{2,4}]nonan-5-yl 4-methylbenzenesulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,6:3,4-dianhydro-2-O-tosyl-β-D-galactopyranose

$$$$