47
  -OEChem-09142013543D

 19 18  0     1  0  0  0  0  0999 V2000
    0.1736   -1.1198    1.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -0.8511    0.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843    0.8889   -1.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862    0.6767   -0.1221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2355   -0.0540   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152    1.9373    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581   -0.2036    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -1.3096   -0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044    0.0352   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123    0.9534   -1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4622   -0.3327    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338    0.6217   -0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127    2.6137    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    1.6937    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340    2.4800    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312   -1.0744   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670   -2.0703   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -1.7509   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3756   -0.7444   -0.1892 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>
DB15831

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$