Mrv0541 02241220192D          

 14 15  0  0  0  0            999 V2000
    1.5861    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764    0.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -0.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123   -1.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579    0.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744   -1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502   -1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123    0.1107    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  2  0  0  0  0
  4  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  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>
FDB008261

> <DATABASE_NAME>
foodb

> <SMILES>
CCOC(=O)C1OC1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3

> <INCHI_KEY>
GOMAKLPNAAZVCJ-UHFFFAOYSA-N

> <FORMULA>
C11H12O3

> <MOLECULAR_WEIGHT>
192.2112

> <EXACT_MASS>
192.07864425

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.920558438202782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-phenyloxirane-2-carboxylate

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.9299062856666664

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.311408786496423

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
50.67390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-phenylglycidate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008261

> <GENERIC_NAME>
Ethyl phenylglycidate

$$$$