Mrv0541 02241216002D          

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   -5.4400   -0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261   -1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136   -0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2254    0.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7123   -0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2254   -1.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751   -0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360   -0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5665   -0.0027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    1.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970   -0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7123    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970   -0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
FDB011487

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)CNC(=O)\C=C\C=C\CCCC\C=C\C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h6,8-15,18H,3-5,7,16-17H2,1-2H3,(H,23,24)/b8-6+,11-9+,12-10+

> <INCHI_KEY>
RPOYGOULCHMVBB-ADDDGJNWSA-N

> <FORMULA>
C22H29NO3

> <MOLECULAR_WEIGHT>
355.4706

> <EXACT_MASS>
355.214743799

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.79931518995807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,10E)-11-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4,10-trienamide

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
5.253062362333334

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.401622113923118

> <JCHEM_PKA_STRONGEST_BASIC>
2.245618588062122

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
108.33109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,10E)-11-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4,10-trienamide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011487

> <GENERIC_NAME>
Pipercide

$$$$