70
  -OEChem-10051720113D

 19 18  0     0  0  0  0  0  0999 V2000
   -0.6278   -1.5199   -0.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398   -0.5176    0.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750    1.5548    0.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -0.1827   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568    0.5557   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -0.6850    1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605    0.7400   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704   -0.3163   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    0.3709    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614   -1.0510   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718    0.9245   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692    1.4237    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426    0.1409    2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241   -1.1776    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778   -1.4143    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1192    1.6209    0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009    0.2155   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856    1.0858   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822   -0.1081    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03229

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)CC(=O)C(O)=O

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

> <INCHI_KEY>
BKAJNAXTPSGJCU-UHFFFAOYSA-N

> <FORMULA>
C6H10O3

> <MOLECULAR_WEIGHT>
130.1418

> <EXACT_MASS>
130.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.995994785498697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
1.4979975616666668

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.528051095084082

> <JCHEM_PKA_STRONGEST_BASIC>
-9.662090237480372

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
31.7662

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketoisocaproate

> <JCHEM_VEBER_RULE>
0

$$$$