Mrv0541 02241215402D          

 13 14  0  0  0  0            999 V2000
    1.4433    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000874

> <DATABASE_NAME>
foodb

> <SMILES>
CCOC1=CC2=C(C=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12O/c1-2-13-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3

> <INCHI_KEY>
GUMOJENFFHZAFP-UHFFFAOYSA-N

> <FORMULA>
C12H12O

> <MOLECULAR_WEIGHT>
172.2231

> <EXACT_MASS>
172.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.824548298088562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethoxynaphthalene

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.1618592616666663

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.842689747387801

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
53.72000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromelia

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000874

> <GENERIC_NAME>
2-Ethoxynaphthalene

$$$$