Mrv1718005021816592D          

 12 12  0  0  0  0            999 V2000
   -0.2008    3.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527    2.8675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9153    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527    2.0425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1616    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    0.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    3.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672    1.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298    3.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072    1.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443    2.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  3  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  6  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
 10 12  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET02088

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC1O[C@H](O)[C@H](O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4?,5-,6+/m1/s1

> <INCHI_KEY>
WQZGKKKJIJFFOK-CMDJPFJESA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.156

> <EXACT_MASS>
180.063388106

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.31687367622034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.932539218

> <ALOGPS_LOGS>
0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.687538461190869

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.298101552080594

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810792051782764

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
35.923399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02088

> <NAME>
α-D-galactose

$$$$