Mrv1652309042000182D          

 11 11  0  0  0  0            999 V2000
10000.682810000.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.397610000.4570    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10002.110310000.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1760 9999.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.849610000.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3877 9999.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.298910000.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.631510000.4658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.8864 9999.6812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.7114 9999.6812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.966310000.4658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
 11  1  1  6  0  0  0
 10  4  1  1  0  0  0
  9  6  1  1  0  0  0
  8  5  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB000249

> <DATABASE_NAME>
M2MDB

> <SMILES>
CSC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O4S/c1-11-2-3-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
OLVVOVIFTBSBBH-KVTDHHQDSA-N

> <FORMULA>
C6H12O4S

> <MOLECULAR_WEIGHT>
180.222

> <EXACT_MASS>
180.045629562

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.66958268765486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S)-5-[(methylsulfanyl)methyl]oxolane-2,3,4-triol

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-0.8197331299999999

> <ALOGPS_LOGS>
-0.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.935026951592619

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30859254818828

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6587382890277365

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
40.79449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methylthio-D-ribose

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB01087

> <GENERIC_NAME>
5-Methylthioribose

$$$$