Mrv0541 02241216482D          

 14 14  0  0  0  0            999 V2000
    3.2137    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020051

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3

> <INCHI_KEY>
QKNZNUNCDJZTCH-UHFFFAOYSA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.2542

> <EXACT_MASS>
192.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.521136691178995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentyl benzoate

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
3.7451904596666665

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.890653458317021

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.55790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentyl benzoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB020051

> <GENERIC_NAME>
Pentyl benzoate

$$$$