
 CHEMBL121258

 71 70  0  0  0  0  0  0  0  0999 V2000
   12.1954    2.7888   10.6237 C   0  0  0  0  0
   11.6960    3.6930    9.5086 C   0  0  0  0  0
   11.7407    2.9892    8.1522 C   0  0  0  0  0
   11.2758    3.9212    7.0308 C   0  0  0  0  0
   11.3446    3.2288    5.6661 C   0  0  0  0  0
   10.8439    4.1036    4.4952 C   0  0  0  0  0
   11.7012    5.3666    4.3302 C   0  0  0  0  0
   10.8333    3.2532    3.2032 C   0  0  0  0  0
   10.3059    3.9956    2.0062 C   0  0  0  0  0
   11.0910    4.4059    0.9970 C   0  0  0  0  0
   10.6294    5.2232   -0.1724 C   0  0  0  0  0
   10.9843    6.6680    0.0308 C   0  0  0  0  0
   12.0968    7.2481   -0.4489 C   0  0  0  0  0
   12.4818    8.6758   -0.1932 C   0  0  0  0  0
   13.5654    8.7552    0.8422 C   0  0  0  0  0
   14.8548    9.0147    0.5701 C   0  0  0  0  0
   15.9438    9.0490    1.6023 C   0  0  0  0  0
   16.7059    7.7570    1.6043 C   0  0  0  0  0
   17.9317    7.5936    1.0830 C   0  0  0  0  0
   18.6512    6.2763    1.0644 C   0  0  0  0  0
   18.6427    5.6732   -0.3396 C   0  0  0  0  0
   19.3956    4.3466   -0.3764 C   0  0  0  0  0
   19.5270    3.8404   -1.7959 C   0  0  0  0  0
   18.7522    3.0053   -2.2591 O   0  0  0  0  0
   20.5056    4.3557   -2.5958 N   0  0  0  0  0
   21.6147    5.2108   -2.2165 C   0  0  0  0  0
   22.8188    4.4215   -1.7029 C   0  0  0  0  0
   23.8698    5.3039   -1.3283 O   0  0  0  0  0
   12.1491    3.3115   11.5842 H   0  0  0  0  0
   13.2341    2.4899   10.4499 H   0  0  0  0  0
   11.5846    1.8837   10.6987 H   0  0  0  0  0
   12.3129    4.5989    9.4794 H   0  0  0  0  0
   10.6695    4.0071    9.7305 H   0  0  0  0  0
   11.1055    2.0957    8.1786 H   0  0  0  0  0
   12.7646    2.6528    7.9473 H   0  0  0  0  0
   11.9109    4.8131    7.0360 H   0  0  0  0  0
   10.2479    4.2498    7.2249 H   0  0  0  0  0
   10.7402    2.3135    5.7084 H   0  0  0  0  0
   12.3779    2.9136    5.4717 H   0  0  0  0  0
    9.8143    4.4180    4.7125 H   0  0  0  0  0
   12.7471    5.1101    4.1305 H   0  0  0  0  0
   11.6683    5.9939    5.2254 H   0  0  0  0  0
   11.3420    5.9929    3.5077 H   0  0  0  0  0
   10.2031    2.3672    3.3516 H   0  0  0  0  0
   11.8456    2.8783    3.0032 H   0  0  0  0  0
    9.2444    4.2326    2.0015 H   0  0  0  0  0
   12.1573    4.1868    1.0252 H   0  0  0  0  0
    9.5456    5.1384   -0.3139 H   0  0  0  0  0
   11.0901    4.8294   -1.0863 H   0  0  0  0  0
   10.2980    7.2462    0.6460 H   0  0  0  0  0
   12.8004    6.6595   -1.0350 H   0  0  0  0  0
   11.6216    9.2613    0.1525 H   0  0  0  0  0
   12.8031    9.1293   -1.1384 H   0  0  0  0  0
   13.2616    8.5571    1.8685 H   0  0  0  0  0
   15.1652    9.1838   -0.4591 H   0  0  0  0  0
   15.5322    9.2184    2.6046 H   0  0  0  0  0
   16.6035    9.8998    1.3939 H   0  0  0  0  0
   16.1908    6.9048    2.0445 H   0  0  0  0  0
   18.4420    8.4382    0.6247 H   0  0  0  0  0
   18.1956    5.5740    1.7732 H   0  0  0  0  0
   19.6824    6.4387    1.4003 H   0  0  0  0  0
   19.0762    6.3841   -1.0533 H   0  0  0  0  0
   17.6084    5.5072   -0.6697 H   0  0  0  0  0
   18.8586    3.5887    0.2068 H   0  0  0  0  0
   20.3864    4.4375    0.0790 H   0  0  0  0  0
   20.5079    3.9484   -3.5245 H   0  0  0  0  0
   21.2969    5.9364   -1.4620 H   0  0  0  0  0
   21.8993    5.7885   -3.1028 H   0  0  0  0  0
   23.1930    3.7308   -2.4660 H   0  0  0  0  0
   22.5490    3.8276   -0.8242 H   0  0  0  0  0
   24.2236    5.7071   -2.1400 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 11 49  1  0  0  0
 12 13  2  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 14 15  1  0  0  0
 14 52  1  0  0  0
 14 53  1  0  0  0
 15 16  2  0  0  0
 15 54  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 56  1  0  0  0
 17 57  1  0  0  0
 18 19  2  0  0  0
 18 58  1  0  0  0
 19 20  1  0  0  0
 19 59  1  0  0  0
 20 21  1  0  0  0
 20 60  1  0  0  0
 20 61  1  0  0  0
 21 22  1  0  0  0
 21 62  1  0  0  0
 21 63  1  0  0  0
 22 23  1  0  0  0
 22 64  1  0  0  0
 22 65  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 66  1  0  0  0
 26 27  1  0  0  0
 26 67  1  0  0  0
 26 68  1  0  0  0
 27 28  1  0  0  0
 27 69  1  0  0  0
 27 70  1  0  0  0
 28 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL121258

>  <PubChem CID>
5283465

>  <Formula>
C25H43NO2

>  <Molecular Weight>
389.624000

>  <IUPAC Name>
(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)-17-methyldocosa-5,8,11,14-tetraenamide

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCCC(C)CC=CCC=CCC=CCC=CCCCC(=O)NCCO

>  <Isomeric SMILES>
CCCCCC(C)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO

>  <InChI Std. ID>
InChI=1S/C25H43NO2/c1-3-4-16-19-24(2)20-17-14-12-10-8-6-5-7-9-11-13-15-18-21-25(28)26-22-23-27/h5,7-8,10-11,13-14,17,24,27H,3-4,6,9,12,15-16,18-23H2,1-2H3,(H,26,28)/b7-5-,10-8-,13-11-,17-14-

>  <InChI Key>
JBTMRPVMELNRLS-WGTJKWGZSA-N

