Mrv1652306111716292D          
Written by jPsi
 11 10  0  0  0  0            999 V2000
   51.9245   51.3612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   51.2096   51.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   50.4947   51.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.7795   51.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.0646   51.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   51.2096   52.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.6394   51.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   53.3546   51.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.0695   51.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.6394   52.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   51.9245   50.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  6  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000480

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1

> <INCHI_KEY>
VRYALKFFQXWPIH-PBXRRBTRSA-N

> <FORMULA>
C6H12O5

> <MOLECULAR_WEIGHT>
164.157

> <EXACT_MASS>
164.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.471398468757869

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-2.8532021023333334

> <ALOGPS_LOGS>
0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.840148047858563

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.838305625722821

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741550015324414

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
36.0074

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deoxyglucose

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB03174

> <GENERIC_NAME>
2-Deoxyglucose

$$$$