Mrv0541 06181311502D          
 
 11 10  0  0  0  0            999 V2000
   15.0296  -11.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0296  -11.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3179  -12.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7380  -12.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3145  -10.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6062  -11.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7380  -13.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4497  -11.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6028  -11.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980  -12.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7569  -10.6330    0.0000 O   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  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01110

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O3/c1-3-5-6(8(10)11)7(9)4-2/h6H,3-5H2,1-2H3,(H,10,11)

> <INCHI_KEY>
PPYHXKUZTSZTQU-UHFFFAOYSA-N

> <FORMULA>
C8H14O3

> <MOLECULAR_WEIGHT>
158.195

> <EXACT_MASS>
158.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9966338017140025

> <JCHEM_AVERAGE_POLARIZABILITY>
16.97101742678492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxo-2-propylpentanoic acid

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
2.1311677096666664

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.892930876456015

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.528604247536537

> <JCHEM_PKA_STRONGEST_BASIC>
-7.597295939326864

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
40.942299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01110

> <NAME>
3-Oxovalproic acid

> <UNII>
HIZ0PV4PQ1

$$$$