92102
  Mrv0541 07231210412D          

 27 27  0  0  1  0            999 V2000
    2.0930    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -1.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259    0.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4547    0.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940   -0.5693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940    1.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  7  3  1  6  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
 10  5  1  1  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001774

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]OC([H])([H])C1([H])O[C@@]([H])(SC([H])([H])[H])[C@]([H])(O[H])C([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O5S/c1-13-7-6(11)5(10)4(9)3(2-8)12-7/h3-11H,2H2,1H3/t3?,4-,5?,6+,7-/m0/s1

> <INCHI_KEY>
LZFNFLTVAMOOPJ-XMAYFYEJSA-N

> <FORMULA>
C7H14O5S

> <MOLECULAR_WEIGHT>
210.248

> <EXACT_MASS>
210.056194248

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.1317942817894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5R,6S)-2-(hydroxymethyl)-6-(methylsulfanyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-1.5784215036666664

> <ALOGPS_LOGS>
0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.364463844680941

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.483308441907244

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9797527828482826

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
46.7948

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5R,6S)-2-(hydroxymethyl)-6-(methylsulfanyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21378

> <GENERIC_NAME>
Thiomethylgalactoside

$$$$