Myristicin
  Mrv1652309251702222D          

 14 15  0  0  0  0            999 V2000
    5.9797    0.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797   -1.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4611   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB014654

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(CC=C)=CC2=C1OCO2

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

> <INCHI_KEY>
BNWJOHGLIBDBOB-UHFFFAOYSA-N

> <FORMULA>
C11H12O3

> <MOLECULAR_WEIGHT>
192.2112

> <EXACT_MASS>
192.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.230269076483445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.537378751

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.538876091827281

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
52.575400000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
myristicin

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014654

> <GENERIC_NAME>
Myristicin

$$$$