Mrv1652305211912282D          

 15 15  0  0  0  0            999 V2000
   15.1821  -14.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1823  -13.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8980  -15.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4678  -15.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8997  -13.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4665  -13.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6123  -14.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9024  -15.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7507  -14.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6139  -13.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7522  -13.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1851  -16.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3252  -13.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0376  -13.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7503  -13.4732    0.0000 C   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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB011932

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3

> <INCHI_KEY>
BPLQKQKXWHCZSS-UHFFFAOYSA-N

> <FORMULA>
C12H16O3

> <MOLECULAR_WEIGHT>
208.2536

> <EXACT_MASS>
208.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.72556564015756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3-trimethoxy-5-(prop-2-en-1-yl)benzene

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.5988027519999997

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.445994562074973

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
59.73490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
elemicin

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB011932

> <GENERIC_NAME>
Elemicin

$$$$