Mrv0541 02241215492D          

 13 12  0  0  0  0            999 V2000
    1.0534    1.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659    0.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -0.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953    0.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745   -1.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -0.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536   -1.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890    0.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169   -0.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953   -0.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019933

> <DATABASE_NAME>
foodb

> <SMILES>
CCOC(=O)CC(O)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3

> <INCHI_KEY>
VKNUORWMCINMRB-UHFFFAOYSA-N

> <FORMULA>
C8H14O5

> <MOLECULAR_WEIGHT>
190.1938

> <EXACT_MASS>
190.084123558

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.75039341481834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-diethyl 2-hydroxybutanedioate

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
-0.10823740666666679

> <ALOGPS_LOGS>
-0.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.442701423671714

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9173623972859923

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
43.9106

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-diethyl 2-hydroxybutanedioate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019933

> <GENERIC_NAME>
Diethyl D-malate

$$$$