Mrv1909 02282018242D          

 13 13  0  0  0  0            999 V2000
   -1.4288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  1  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04051

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)

> <INCHI_KEY>
BYHDDXPKOZIZRV-UHFFFAOYSA-N

> <FORMULA>
C11H14O2

> <MOLECULAR_WEIGHT>
178.2277

> <EXACT_MASS>
178.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9913581271228713

> <JCHEM_AVERAGE_POLARIZABILITY>
20.112580185383067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-phenylpentanoic acid

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.944700100333333

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9403773022308055

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
51.1686

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-phosphopantetheine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04051

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00258

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-phenylpentanoic acid

> <SYNONYMS>
5-Phenylvaleric acid; Benzenepentanoic-acid; Phenylpentanoic acid; Phenylvaleric acid; δ-phenylvaleric acid

$$$$