Mrv0541 02241221482D          

 16 16  0  0  0  0            999 V2000
    0.9526    2.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 N   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
   -1.9053    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0487    3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0487    4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    4.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7631    4.6013    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB009327

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CCC\C(C)=C\CNC(=O)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO/c1-11(2)5-4-6-12(3)9-10-15-14(16)13-7-8-13/h5,9,13H,4,6-8,10H2,1-3H3,(H,15,16)/b12-9+

> <INCHI_KEY>
UKNMSFRSBQONET-FMIVXFBMSA-N

> <FORMULA>
C14H23NO

> <MOLECULAR_WEIGHT>
221.3385

> <EXACT_MASS>
221.177964363

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.5465465011652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]cyclopropanecarboxamide

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
2.9941443250000006

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.223955968623677

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5922269458657429

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
69.6826

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]cyclopropanecarboxamide

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB009327

> <GENERIC_NAME>
N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide

$$$$