
 CHEMBL2442643

 52 52  0  0  0  0  0  0  0  0999 V2000
    0.9908    6.7741   -2.5520 C   0  0  0  0  0
    2.4946    6.5517   -2.5537 C   0  0  0  0  0
    2.8819    5.3263   -1.7261 C   0  0  0  0  0
    4.3967    5.1173   -1.7263 C   0  0  0  0  0
    4.7969    3.9131   -0.8724 C   0  0  0  0  0
    6.2888    3.7385   -0.8685 C   0  0  0  0  0
    7.0672    4.0175    0.1885 C   0  0  0  0  0
    8.5648    3.8870    0.1855 C   0  0  0  0  0
    9.2246    5.2681    0.1771 C   0  0  0  0  0
   10.7227    5.1778    0.2515 C   0  0  0  0  0
   11.5399    5.5942   -0.7267 C   0  0  0  0  0
   12.9785    5.5609   -0.6043 C   0  0  0  0  0
   13.7984    6.0182   -1.5610 C   0  0  0  0  0
   15.2647    5.9948   -1.3337 C   0  0  0  0  0
   15.7733    5.0632   -0.7148 O   0  0  0  0  0
   15.9907    7.0566   -1.8624 N   0  0  0  0  0
   17.4303    7.0736   -1.6069 C   0  0  0  0  0
   18.2015    7.6970   -2.7670 C   0  0  0  0  0
   17.6438    9.0667   -3.1406 C   0  0  0  0  0
   16.1426    8.9841   -3.4001 C   0  0  0  0  0
   15.4113    8.3549   -2.2187 C   0  0  0  0  0
    0.7377    7.6555   -3.1496 H   0  0  0  0  0
    0.6194    6.9354   -1.5348 H   0  0  0  0  0
    0.4664    5.9126   -2.9774 H   0  0  0  0  0
    2.9892    7.4439   -2.1519 H   0  0  0  0  0
    2.8392    6.4279   -3.5869 H   0  0  0  0  0
    2.3876    4.4352   -2.1315 H   0  0  0  0  0
    2.5279    5.4528   -0.6958 H   0  0  0  0  0
    4.8881    6.0209   -1.3422 H   0  0  0  0  0
    4.7476    4.9768   -2.7567 H   0  0  0  0  0
    4.3371    2.9995   -1.2667 H   0  0  0  0  0
    4.4209    4.0411    0.1498 H   0  0  0  0  0
    6.7389    3.3830   -1.7936 H   0  0  0  0  0
    6.6162    4.3828    1.1093 H   0  0  0  0  0
    8.9020    3.3064   -0.6826 H   0  0  0  0  0
    8.8665    3.3233    1.0770 H   0  0  0  0  0
    8.8770    5.8562    1.0354 H   0  0  0  0  0
    8.9164    5.8180   -0.7213 H   0  0  0  0  0
   11.1344    4.7772    1.1766 H   0  0  0  0  0
   11.1200    5.9996   -1.6450 H   0  0  0  0  0
   13.3986    5.1715    0.3226 H   0  0  0  0  0
   13.4338    6.3927   -2.5068 H   0  0  0  0  0
   17.8059    6.0596   -1.4288 H   0  0  0  0  0
   17.5926    7.6467   -0.6852 H   0  0  0  0  0
   19.2614    7.7844   -2.5048 H   0  0  0  0  0
   18.1372    7.0344   -3.6390 H   0  0  0  0  0
   17.8377    9.7781   -2.3288 H   0  0  0  0  0
   18.1547    9.4461   -4.0322 H   0  0  0  0  0
   15.7418    9.9850   -3.5969 H   0  0  0  0  0
   15.9645    8.3808   -4.2996 H   0  0  0  0  0
   15.4927    8.9974   -1.3331 H   0  0  0  0  0
   14.3486    8.2822   -2.4547 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2442643

>  <PubChem CID>
11173777

>  <Formula>
C19H31NO

>  <Molecular Weight>
289.463000

>  <IUPAC Name>
(2E,4E,8Z)-1-piperidin-1-yltetradeca-2,4,8-trien-1-one

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CCCCCC=CCCC=CC=CC(=O)N1CCCCC1

>  <Isomeric SMILES>
CCCCC/C=C\CC/C=C/C=C/C(=O)N1CCCCC1

>  <InChI Std. ID>
InChI=1S/C19H31NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h6-7,10-11,13,16H,2-5,8-9,12,14-15,17-18H2,1H3/b7-6-,11-10+,16-13+

>  <InChI Key>
DHGGORSOUREXQR-INAOPUJYSA-N

