Mrv1909 12101919072D          

 14 14  0  0  0  0            999 V2000
   -2.5028    0.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053    1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527   -0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527   -0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625    0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817   -0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817   -0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028   -1.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930    1.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053   -0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7  1  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  8 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  2   1   2
M  SBL   1  1   7
M  SMT   1 Me^O
M  SAP   1  1   1   7  1
M  SDS EXP  1   1
M  END
> <DATABASE_ID>
DB15589

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(CCC(C)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3

> <INCHI_KEY>
OJYLAHXKWMRDGS-UHFFFAOYSA-N

> <FORMULA>
C11H14O3

> <MOLECULAR_WEIGHT>
194.2271

> <EXACT_MASS>
194.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.948581985327536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-hydroxy-3-methoxyphenyl)butan-2-one

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.9239517056666666

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.59152516614606

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.945876444592866

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8903376293669645

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
53.96180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
digoxigenin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15589

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Zingerone

> <SYNONYMS>
Gingerone; Vanillyl acetone; Vanillylacetone; Zingerone; Zingherone; Zingiberone

$$$$