24749700
  -OEChem-05201911333D

 33 33  0     0  0  0  0  0  0999 V2000
   -4.2462   -2.4458    0.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -1.7487   -1.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640    0.0269   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    0.9066    0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809   -0.2686    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362    1.1475    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7376   -1.1687   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754    0.2744    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905    0.4971    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    2.2434   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1314   -1.4975   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941    1.5931   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827    2.4662   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721   -0.4371    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -1.5888   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    0.5158   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327   -0.9211   -0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496    0.4481    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658    1.8717    0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262    0.6732    0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260   -0.7549    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8174   -0.6747   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1833   -2.1020   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -0.5822    1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    2.9294   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -2.0234    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -2.1403   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240   -0.5871    0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3144    1.7764   -0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    3.3188   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187    0.1079    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342   -0.8547    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3871   -3.1907   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 33  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15447

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCC1=CC(CC(O)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2/c1-2-3-4-6-11-7-5-8-12(9-11)10-13(14)15/h5,7-9H,2-4,6,10H2,1H3,(H,14,15)

> <INCHI_KEY>
PEGQOIGYZLJMIB-UHFFFAOYSA-N

> <FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.285

> <EXACT_MASS>
206.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.066199915913074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-pentylphenyl)acetic acid

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.9026901546666672

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.663178278491534

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
60.810800000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
1

$$$$