Mrv1652309092000032D          

  9  8  0  0  0  0            999 V2000
   -2.2654    0.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9799    0.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654    1.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509    0.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509   -0.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364    0.5129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8364    1.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220    0.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924    0.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  3  2  0  0  0  0
  4  5  2  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB030164

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1

> <INCHI_KEY>
JVQYSWDUAOAHFM-BYPYZUCNSA-N

> <FORMULA>
C6H10O3

> <MOLECULAR_WEIGHT>
130.1418

> <EXACT_MASS>
130.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.983275815415249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-methyl-2-oxopentanoic acid

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.7539647436666668

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5188639238905273

> <JCHEM_PKA_STRONGEST_BASIC>
-9.724255725220358

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
31.792100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-omv

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030164

> <GENERIC_NAME>
(S)-3-methyl-2-oxopentanoate

$$$$