16757
  -OEChem-02282013243D

 27 27  0     0  0  0  0  0  0999 V2000
    5.3472   -0.4083    1.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447    0.3511   -1.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316   -0.0299    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    0.2277   -0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556    0.1781   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564    0.0970   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218   -0.1562    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906   -1.1351   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5961    1.2110    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -0.0263    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951   -1.2559    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9005    1.0903    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5500   -0.1432    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299   -1.0557    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704    0.6343    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -0.4617   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    1.2322   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    1.2173   -0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061   -0.4504   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172    0.5145    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860   -1.1894    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -2.0079   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981    2.1754    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006   -2.2165   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4103    1.9565    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5655   -0.2373    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2655   -0.3363    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04051

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$