Mrv1909 09142017542D          

  9  8  0  0  0  0            999 V2000
    0.3576    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751   -0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    1.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -1.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751   -1.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    0.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   -0.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15831

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(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)

> <INCHI_KEY>
JVQYSWDUAOAHFM-UHFFFAOYSA-N

> <FORMULA>
C6H10O3

> <MOLECULAR_WEIGHT>
130.143

> <EXACT_MASS>
130.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996698552959052

> <JCHEM_AVERAGE_POLARIZABILITY>
12.933884665636079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-2-oxopentanoic acid

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.7539647436666668

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5188639238905277

> <JCHEM_PKA_STRONGEST_BASIC>
-9.724255725220358

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
31.792099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15831

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
alpha-Keto-beta-methylvaleric acid

> <SALTS>
Calcium alpha-Keto-beta-methylvaleric acid

$$$$