7180
  -OEChem-07021810493D

 29 30  0     0  0  0  0  0  0999 V2000
    0.4469    0.6660    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3207   -1.8160    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    2.6200    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913    0.4402    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624    1.4232    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148    0.5566   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137   -0.0140    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133   -0.0142   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213    1.3876    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777    1.1490   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -0.8332    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3658   -0.9298    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654   -0.9302   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222    0.3517   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9411   -1.6306    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8916   -1.3880   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039   -1.0382    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052    2.0630    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    2.0630   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107    0.3342    2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101    0.3339   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2932    2.2297   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321   -1.3334    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753   -1.2867    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744   -1.2874   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003    0.8254   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8429   -2.7128    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7105   -2.1014   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1052   -1.2409    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 17  1  0  0  0  0
  2 29  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  2  0  0  0  0
  8 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14176

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(C=C1)C(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2

> <INCHI_KEY>
MOZDKDIOPSPTBH-UHFFFAOYSA-N

> <FORMULA>
C14H12O3

> <MOLECULAR_WEIGHT>
228.247

> <EXACT_MASS>
228.078644246

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.126377795902687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.3976305756666667

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.49573332894396

> <JCHEM_PKA_STRONGEST_BASIC>
-6.06466127043316

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
64.67680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzylparaben

> <JCHEM_VEBER_RULE>
0

$$$$