Mrv0541 02241220482D          

 14 14  0  0  0  0            999 V2000
   -0.4763    2.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0487    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  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
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB009258

> <DATABASE_NAME>
foodb

> <SMILES>
CC\C=C/CC\C=C\C(=O)NC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO/c1-2-3-4-5-6-7-8-12(14)13-11-9-10-11/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,13,14)/b4-3-,8-7+

> <INCHI_KEY>
BTSTZWOTLKSKHV-ODYTWBPASA-N

> <FORMULA>
C12H19NO

> <MOLECULAR_WEIGHT>
193.2854

> <EXACT_MASS>
193.146664235

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.11223289403503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6Z)-N-cyclopropylnona-2,6-dienamide

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
2.6628019443333337

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.2726034310765

> <JCHEM_PKA_STRONGEST_BASIC>
1.9319431044756672

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
61.016600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6Z)-N-cyclopropylnona-2,6-dienamide

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB009258

> <GENERIC_NAME>
N-Cyclopropyl-trans-2-cis-6-nonadienamide

$$$$