Mrv1652307301919592D          

 21 23  0  0  0  0            999 V2000
    8.9947   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    0.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    0.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17  7  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 13  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000452

> <DATABASE_NAME>
foodb

> <SMILES>
O=C(\C=C/C=C/C1=CC2=C(OCO2)C=C1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3-

> <INCHI_KEY>
MXXWOMGUGJBKIW-BPMFVRGZSA-N

> <FORMULA>
C17H19NO3

> <MOLECULAR_WEIGHT>
285.343

> <EXACT_MASS>
285.136493476

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.812423870611845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one

> <JCHEM_LOGP>
2.777311050333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.13200194795020026

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
82.903

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000452

> <GENERIC_NAME>
Isopiperine

$$$$