Mrv0541 02241209432D          

 17 16  0  0  0  0            999 V2000
   -4.6448   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031218

> <DATABASE_NAME>
chemdb

> <SMILES>
CC#CC#CC\C=C\C=C\C(=O)NCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H19NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h9-12,14H,8,13H2,1-3H3,(H,16,17)/b10-9+,12-11+

> <INCHI_KEY>
LFYBJVLJNNOYNG-HULFFUFUSA-N

> <FORMULA>
C15H19NO

> <MOLECULAR_WEIGHT>
229.3175

> <EXACT_MASS>
229.146664235

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.903642387636143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-7,9-diynamide

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.500091243

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.601527695472768

> <JCHEM_PKA_STRONGEST_BASIC>
2.2452748303877477

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
75.4744

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-7,9-diynamide

> <JCHEM_VEBER_RULE>
1

> <NAME>
Neopellitorine A

$$$$