Mrv0541 05061311502D          

 14 14  0  0  0  0            999 V2000
   -6.6730   -0.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585    0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585    0.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2440   -0.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296    0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296    0.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151   -0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -0.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -0.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   -1.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020198

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

> <INCHI_KEY>
WOFAGNLBCJWEOE-UHFFFAOYSA-N

> <FORMULA>
C11H12O3

> <MOLECULAR_WEIGHT>
192.2112

> <EXACT_MASS>
192.07864425

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.847123634927442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl 3-oxobutanoate

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.8688754276666666

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.34406525126412

> <JCHEM_PKA_STRONGEST_BASIC>
-6.968304811509863

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
51.92060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl 3-oxobutanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020198

> <GENERIC_NAME>
Benzyl acetoacetate

$$$$