Mrv0541 05061311222D          

 27 27  0  0  0  0            999 V2000
    3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   10.7250    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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033060

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC\C=C/CCCCCCCCCC\C=C\C=C\C(=O)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25(27)26-23-20-18-21-24-26/h4-5,16-17,19,22H,2-3,6-15,18,20-21,23-24H2,1H3/b5-4-,17-16+,22-19+

> <INCHI_KEY>
MKEWSYYOWWKTAK-AEPHKGLBSA-N

> <FORMULA>
C25H43NO

> <MOLECULAR_WEIGHT>
373.615

> <EXACT_MASS>
373.334465003

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
49.861436209166676

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,16Z)-1-(piperidin-1-yl)icosa-2,4,16-trien-1-one

> <ALOGPS_LOGP>
8.11

> <JCHEM_LOGP>
7.799613263333335

> <ALOGPS_LOGS>
-7.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.370277569198559

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
122.57169999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,16Z)-1-(piperidin-1-yl)icosa-2,4,16-trien-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pipereicosalidine

> <CAS>
145237-20-3

$$$$