Mrv0541 02241220442D          

 17 17  0  0  0  0            999 V2000
    0.6770   -0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    0.3161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6770   -0.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    1.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998   -0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378   -1.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   -0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    1.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111    0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   -0.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    2.3816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709   -1.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -0.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937   -1.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -0.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020866

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)O[C@@H](C=C)C1=CC=C(OC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1

> <INCHI_KEY>
JAMQIUWGGBSIKZ-ZDUSSCGKSA-N

> <FORMULA>
C13H14O4

> <MOLECULAR_WEIGHT>
234.2479

> <EXACT_MASS>
234.089208936

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.057704185865123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-1-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetate

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.045299326666667

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7784067139381206

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
61.990700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1'-acetoxychavicol acetate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020866

> <GENERIC_NAME>
1'-Acetoxychavicol

$$$$