Mrv0541 02241221152D          

 15 15  0  0  0  0            999 V2000
   -0.6192    1.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   -0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386   -1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193   -0.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    0.7151    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008006

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(OC)=C(\C=C\C)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+

> <INCHI_KEY>
RKFAZBXYICVSKP-AATRIKPKSA-N

> <FORMULA>
C12H16O3

> <MOLECULAR_WEIGHT>
208.2536

> <EXACT_MASS>
208.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.23765432136439

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,4-trimethoxy-5-[(1E)-prop-1-en-1-yl]benzene

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
2.623569081666666

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.395374135558071

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
60.80740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
asarone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008006

> <GENERIC_NAME>
trans-Isoasarone

$$$$