Mrv0541 05061307262D          

  9  8  0  0  0  0            999 V2000
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012117

> <DATABASE_NAME>
foodb

> <SMILES>
OCCC(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O4/c6-2-1-4(8)5(9)3-7/h4-9H,1-3H2

> <INCHI_KEY>
ZDAWZDFBPUUDAY-UHFFFAOYSA-N

> <FORMULA>
C5H12O4

> <MOLECULAR_WEIGHT>
136.1464

> <EXACT_MASS>
136.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.570913208154147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentane-1,2,3,5-tetrol

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-2.4093892256666667

> <ALOGPS_LOGS>
0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.774029649733851

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.322948320223091

> <JCHEM_PKA_STRONGEST_BASIC>
-2.411323925734572

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
31.343999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentane-1,2,3,5-tetrol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012117

> <GENERIC_NAME>
2-Deoxy-D-ribitol

$$$$