Mrv0541 02241201522D          

 13 12  0  0  1  0            999 V2000
    3.3694   -2.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9418   -3.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274   -3.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5129   -3.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984   -3.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839   -3.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839   -5.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   -5.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -2.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   -2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   -3.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694   -3.9942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3694   -4.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  9 10  2  0  0  0  0
  8 13  2  0  0  0  0
  7 13  1  0  0  0  0
 12  6  1  6  0  0  0
  5  6  1  0  0  0  0
  4  5  1  0  0  0  0
  3  4  1  0  0  0  0
  2  3  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB028402

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O4/c1-2-3-4-5-7(9(12)13)6-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1

> <INCHI_KEY>
FNZSVEHJZREFPF-ZETCQYMHSA-N

> <FORMULA>
C9H16O4

> <MOLECULAR_WEIGHT>
188.2209

> <EXACT_MASS>
188.104859

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.973999345935646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-pentylbutanedioic acid

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.922777971

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.999371348781824

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.465192225919394

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
46.5155

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-pentylbutanedioic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028402

> <GENERIC_NAME>
Nonate

$$$$