Mrv1652305271900072D          

 12 12  0  0  1  0            999 V2000
   13.0243  -11.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4532  -12.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0243  -13.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5953  -12.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5953  -11.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4532  -10.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7388  -12.4947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0243  -12.9072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7388  -11.6697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3098  -12.4947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3098  -11.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4532  -11.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  1  0  0  0
  8  3  1  6  0  0  0
 10  4  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  6  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00894

> <DATABASE_NAME>
YMDB

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

> <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-QTVWNMPRSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.13744737205721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,5S,6R)-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>
35.9234

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-glucose

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00894

> <GENERIC_NAME>
D-Mannose

> <SYNONYMS>
(+-)-mannose; (+)-mannose; Carubinose; Carubinose (van); D-Mannopyranose; D-mannose; D(+)-mannose; DL-mannose; hexose; Mannose; Mannose (van); Seminose

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