439286
  -OEChem-09142015003D

 19 18  0     1  0  0  0  0  0999 V2000
    0.1912    1.0873    1.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    0.8213    0.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748   -0.8704   -1.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -0.6732   -0.1203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2418    0.0455   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914   -1.9230    0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539    0.2252    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944    1.2945   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953   -0.0071   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210   -0.9619   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -0.6400   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620    0.3302    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -2.6124    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632   -2.4558    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -1.6682    1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    2.0607   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650    1.0539   -1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986    1.7298   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966    0.6843   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15833

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JVQYSWDUAOAHFM-BYPYZUCNSA-N/SDF?record_type=3d

> <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

$$$$