Mrv1652309042000362D          

 16 17  0  0  0  0            999 V2000
    0.0001    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012844

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2

> <INCHI_KEY>
SESFRYSPDFLNCH-UHFFFAOYSA-N

> <FORMULA>
C14H12O2

> <MOLECULAR_WEIGHT>
212.2439

> <EXACT_MASS>
212.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.853766005726815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl benzoate

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.7011958973333328

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.900968503924089

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
62.69590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl benzoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012844

> <GENERIC_NAME>
Benzyl benzoate

$$$$