Mrv0541 02241214522D          

 15 14  0  0  0  0            999 V2000
   -2.8584    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.8245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014850

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H23NO/c1-7-11(4)8-9-13(5,6)12(14-15)10(2)3/h7-8,10,15H,1,9H2,2-6H3/b11-8+,14-12-

> <INCHI_KEY>
MEJYWDUBOCZFFS-FENWIEIGSA-N

> <FORMULA>
C13H23NO

> <MOLECULAR_WEIGHT>
209.3278

> <EXACT_MASS>
209.177964363

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.222475799524737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z)-N-[(6E)-2,4,4,7-tetramethylnona-6,8-dien-3-ylidene]hydroxylamine

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.514544435666668

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.729676454701037

> <JCHEM_PKA_STRONGEST_BASIC>
2.9626978053016124

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
66.767

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N-[(6E)-2,4,4,7-tetramethylnona-6,8-dien-3-ylidene]hydroxylamine

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014850

> <GENERIC_NAME>
Labienoxime

$$$$