Mrv0541 02241214242D          

 17 18  0  0  0  0            999 V2000
   -0.7015   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015    1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB001029

> <DATABASE_NAME>
foodb

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

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

> <INCHI_KEY>
ZCTQGTTXIYCGGC-UHFFFAOYSA-N

> <FORMULA>
C14H12O3

> <MOLECULAR_WEIGHT>
228.2433

> <EXACT_MASS>
228.07864425

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.66488658278388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl 2-hydroxybenzoate

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
4.047630575666666

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.715458839646441

> <JCHEM_PKA_STRONGEST_BASIC>
-4.287883324229868

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
64.67680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl salicylate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001029

> <GENERIC_NAME>
Benzyl salicylate

$$$$