Mrv1909 09142019002D          

  9  8  0  0  0  0            999 V2000
   -1.0801    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801    1.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686   -1.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351    0.1946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7865   -0.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466   -0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351    1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    0.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  5  8  1  1  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15833

> <DATABASE_NAME>
drugbank

> <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>
130.143

> <EXACT_MASS>
130.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996698552959052

> <JCHEM_AVERAGE_POLARIZABILITY>
13.09249546751997

> <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_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5188639238905295

> <JCHEM_PKA_STRONGEST_BASIC>
-9.724255725220358

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <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>
DB15833

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
alpha-Keto-isoleucine

> <SYNONYMS>
L-2-Keto-3-methylvalerate

> <SALTS>
alpha-Keto-isoleucine calcium

$$$$