Mrv0541 05061310412D          

 16 16  0  0  0  0            999 V2000
    0.8853    5.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998    5.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143    5.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287    5.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432    5.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577    5.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721    5.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721    6.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9068    8.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4943    9.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8866    7.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3548    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6873    9.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8866    7.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6011    8.2627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721    8.2627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032184

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC\C=C/C=C/C(=O)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO/c1-2-3-4-5-6-7-8-11-14(16)15-12-9-10-13-15/h6-8,11H,2-5,9-10,12-13H2,1H3/b7-6-,11-8+

> <INCHI_KEY>
BFZBGTMIBOQWBA-BQGCWICQSA-N

> <FORMULA>
C14H23NO

> <MOLECULAR_WEIGHT>
221.3385

> <EXACT_MASS>
221.177964363

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.976880866958844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4Z)-1-(pyrrolidin-1-yl)deca-2,4-dien-1-one

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.271279604999999

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.070215683476251

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
70.8441

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4Z)-1-(pyrrolidin-1-yl)deca-2,4-dien-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Sarmentine

> <CAS>
78910-33-5

$$$$