Mrv0541 05061311502D          

 16 16  0  0  0  0            999 V2000
    3.1599    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  2  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15 13  2  0  0  0  0
 16  3  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020157

> <DATABASE_NAME>
foodb

> <SMILES>
CCOC(=O)C(CC1=CC=CC=C1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3

> <INCHI_KEY>
XDWQYMXQMNUWID-UHFFFAOYSA-N

> <FORMULA>
C13H16O3

> <MOLECULAR_WEIGHT>
220.2643

> <EXACT_MASS>
220.109944378

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.59419074275887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-benzyl-3-oxobutanoate

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.622569181

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.605577672239995

> <JCHEM_PKA_STRONGEST_BASIC>
-7.010968684509268

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
61.32710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-benzyl-3-oxobutanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020157

> <GENERIC_NAME>
Ethyl 2-benzylacetoacetate

$$$$