Mrv1652307191923402D          

 10  9  0  0  1  0            999 V2000
   17.6217   -3.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3417   -3.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9126   -3.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9126   -2.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1927   -3.7552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1927   -4.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4835   -3.3337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4835   -2.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7636   -3.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7636   -4.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  1  0  0  0
  7  5  1  0  0  0  0
  7  8  1  1  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000165

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1

> <INCHI_KEY>
ZAQJHHRNXZUBTE-WUJLRWPWSA-N

> <FORMULA>
C5H10O5

> <MOLECULAR_WEIGHT>
150.1299

> <EXACT_MASS>
150.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.525589692915348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R)-1,3,4,5-tetrahydroxypentan-2-one

> <ALOGPS_LOGP>
-2.16

> <JCHEM_LOGP>
-2.63669695

> <ALOGPS_LOGS>
0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.995534588386644

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.569923731220491

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9797457089641277

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
31.5993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-xylulose

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB00654

> <GENERIC_NAME>
D-Xylulose

$$$$