Mrv0541 02241211222D          

 22 23  0  0  0  0            999 V2000
   -4.0085    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0085   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    0.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2827   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950   -1.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    0.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    1.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678   -0.8257    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB010604

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h5-11,14H,3-4,12-13H2,1-2H3,(H,19,20)/b7-5+,8-6+

> <INCHI_KEY>
MRUXVACSRPRMSN-KQQUZDAGSA-N

> <FORMULA>
C18H23NO3

> <MOLECULAR_WEIGHT>
301.3801

> <EXACT_MASS>
301.167793607

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.353568358859135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6E)-7-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,6-dienamide

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.8367093590000003

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.93009244140313

> <JCHEM_PKA_STRONGEST_BASIC>
2.3463703418854074

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
88.81049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E)-7-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,6-dienamide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010604

> <GENERIC_NAME>
(E,E)-Futoamide

$$$$