7184
  -OEChem-06171818203D

 28 28  0     0  0  0  0  0  0999 V2000
    1.2263    0.1186   -0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404    2.2559   -0.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411   -1.2431    0.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078   -0.5976    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708   -0.1661    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672    0.5840   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9059   -1.3421    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933    0.4513   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    1.0629   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    1.2097    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630   -0.8559   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057    0.6359    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316   -1.4296   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -0.6838    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3093   -1.3493   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850   -1.0874    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1579    0.5961    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960    0.2881   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342    1.3266    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    1.0518   -1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288   -1.7969    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663   -2.1112   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483   -1.0105    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955    2.2369    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485   -1.4532   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2365    1.2217    0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730   -2.4575   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7946   -2.1594   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  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 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14084

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCOC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3

> <INCHI_KEY>
QFOHBWFCKVYLES-UHFFFAOYSA-N

> <FORMULA>
C11H14O3

> <MOLECULAR_WEIGHT>
194.2271

> <EXACT_MASS>
194.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.454019023818127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
2.997056473

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.500022310929065

> <JCHEM_PKA_STRONGEST_BASIC>
-6.064410804243821

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
53.93780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butylparaben

> <JCHEM_VEBER_RULE>
0

$$$$