Mrv0541 02241203562D          

 11 11  0  0  1  0            999 V2000
   13.0294   -2.5347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0294   -3.3597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3149   -2.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3149   -3.7722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6004   -2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6004   -3.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7439   -2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7439   -3.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3149   -4.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8860   -2.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4583   -2.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  6  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012327

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6-/m1/s1

> <INCHI_KEY>
PMMURAAUARKVCB-DUVQVXGLSA-N

> <FORMULA>
C6H12O5

> <MOLECULAR_WEIGHT>
164.1565

> <EXACT_MASS>
164.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.459866135281864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-2.031901155

> <ALOGPS_LOGS>
0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.16834609748678

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.294304229799053

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9809323333536977

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.412699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.84e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012327

> <GENERIC_NAME>
2-Deoxygalactopyranose

$$$$