KPV
  Mrv0541 02241213492D          

 14 14  0  0  0  0            999 V2000
   -0.6062   -0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062    0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352   -0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207   -0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227   -0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372   -0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517   -0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661   -0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806   -0.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661   -1.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517    0.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08050

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C(=O)CCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O3/c12-10(11(13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)

> <INCHI_KEY>
MJXXAPORLGKVLB-UHFFFAOYSA-N

> <FORMULA>
C11H12O3

> <MOLECULAR_WEIGHT>
192.2112

> <EXACT_MASS>
192.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996409728787828

> <JCHEM_AVERAGE_POLARIZABILITY>
19.97195963995597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-oxo-5-phenylpentanoic acid

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.7893511029999996

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5553033199666038

> <JCHEM_PKA_STRONGEST_BASIC>
-9.656940613327686

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
51.9136

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08050

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-phenyl-2-keto-valeric acid

$$$$