
 CHEMBL149691

 70 69  0  0  0  0  0  0  0  0999 V2000
    6.3551   17.4546    3.3166 C   0  0  0  0  0
    7.1357   16.1793    3.5956 C   0  0  0  0  0
    6.2854   15.1559    4.3502 C   0  0  0  0  0
    7.0542   13.8849    4.7271 C   0  0  0  0  0
    7.5262   13.0826    3.5118 C   0  0  0  0  0
    8.2085   11.8088    3.9226 C   0  0  0  0  0
    7.8133   10.5873    3.5282 C   0  0  0  0  0
    8.5090    9.3131    3.9123 C   0  0  0  0  0
    9.0325    8.5556    2.7234 C   0  0  0  0  0
    9.9191    9.0379    1.8371 C   0  0  0  0  0
   10.4482    8.2664    0.6626 C   0  0  0  0  0
   11.9407    8.1214    0.7402 C   0  0  0  0  0
   12.7892    8.5526   -0.2080 C   0  0  0  0  0
   14.2840    8.4367   -0.1193 C   0  0  0  0  0
   14.9216    9.7956   -0.1629 C   0  0  0  0  0
   15.5291   10.3786    0.8822 C   0  0  0  0  0
   16.1011   11.7656    0.8362 C   0  0  0  0  0
   15.1617   12.7570    1.5268 C   0  0  0  0  0
   15.7197   14.1790    1.4677 C   0  0  0  0  0
   14.7757   15.2313    2.0733 C   0  0  0  0  0
   14.5869   15.0063    3.4876 N   0  0  0  0  0
   13.5389   15.7855    4.1887 C   0  0  0  0  0
   12.1459   15.5676    3.5705 C   0  0  0  0  0
   13.5167   15.2069    5.6214 C   0  0  0  0  0
   13.8547   17.3059    4.3114 C   0  0  0  0  0
   13.6278   18.0277    3.1076 O   0  0  0  0  0
   15.3593   16.5066    1.8789 O   0  0  0  0  0
    6.9799   18.1680    2.7701 H   0  0  0  0  0
    6.0316   17.9295    4.2480 H   0  0  0  0  0
    5.4683   17.2457    2.7096 H   0  0  0  0  0
    8.0302   16.4239    4.1798 H   0  0  0  0  0
    7.4730   15.7647    2.6399 H   0  0  0  0  0
    5.4077   14.8883    3.7491 H   0  0  0  0  0
    5.9072   15.6144    5.2726 H   0  0  0  0  0
    6.3971   13.2574    5.3434 H   0  0  0  0  0
    7.9127   14.1517    5.3565 H   0  0  0  0  0
    8.2445   13.6679    2.9277 H   0  0  0  0  0
    6.6727   12.8724    2.8561 H   0  0  0  0  0
    9.0895   11.9114    4.5532 H   0  0  0  0  0
    6.9389   10.4840    2.8891 H   0  0  0  0  0
    7.7881    8.6784    4.4421 H   0  0  0  0  0
    9.3311    9.4951    4.6150 H   0  0  0  0  0
    8.6672    7.5363    2.6125 H   0  0  0  0  0
   10.2910   10.0562    1.9517 H   0  0  0  0  0
   10.1518    8.7872   -0.2559 H   0  0  0  0  0
   10.0020    7.2661    0.6189 H   0  0  0  0  0
   12.3321    7.6387    1.6337 H   0  0  0  0  0
   12.3940    9.0300   -1.1025 H   0  0  0  0  0
   14.6490    7.8472   -0.9681 H   0  0  0  0  0
   14.5820    7.8975    0.7877 H   0  0  0  0  0
   14.8433   10.3334   -1.1055 H   0  0  0  0  0
   15.5943    9.8548    1.8338 H   0  0  0  0  0
   16.2744   12.0762   -0.2015 H   0  0  0  0  0
   17.0801   11.7614    1.3301 H   0  0  0  0  0
   15.0107   12.4536    2.5699 H   0  0  0  0  0
   14.1783   12.7332    1.0395 H   0  0  0  0  0
   15.9209   14.4529    0.4233 H   0  0  0  0  0
   16.6960   14.2160    1.9696 H   0  0  0  0  0
   13.8321   15.1992    1.5211 H   0  0  0  0  0
   15.4736   15.1043    3.9736 H   0  0  0  0  0
   12.0641   15.9852    2.5620 H   0  0  0  0  0
   11.3725   16.0515    4.1797 H   0  0  0  0  0
   11.8969   14.5016    3.5145 H   0  0  0  0  0
   14.4834   15.3374    6.1230 H   0  0  0  0  0
   13.2826   14.1353    5.6184 H   0  0  0  0  0
   12.7585   15.7046    6.2377 H   0  0  0  0  0
   14.8942   17.4677    4.6200 H   0  0  0  0  0
   13.2188   17.7652    5.0763 H   0  0  0  0  0
   14.2139   17.6183    2.4348 H   0  0  0  0  0
   16.2794   16.4428    2.1846 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  2  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 16  2  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
 17 54  1  0  0  0
 18 19  1  0  0  0
 18 55  1  0  0  0
 18 56  1  0  0  0
 19 20  1  0  0  0
 19 57  1  0  0  0
 19 58  1  0  0  0
 20 27  1  0  0  0
 20 21  1  0  0  0
 20 59  1  0  0  0
 21 22  1  0  0  0
 21 60  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 23 61  1  0  0  0
 23 62  1  0  0  0
 23 63  1  0  0  0
 24 64  1  0  0  0
 24 65  1  0  0  0
 24 66  1  0  0  0
 25 26  1  0  0  0
 25 67  1  0  0  0
 25 68  1  0  0  0
 26 69  1  0  0  0
 27 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL149691

>  <PubChem CID>
44366841

>  <Formula>
C24H43NO2

>  <Molecular Weight>
377.613000

>  <IUPAC Name>
(5Z,8Z,11Z,14Z)-1-[(1-hydroxy-2-methylpropan-2-yl)amino]icosa-5,8,11,14-tetraen-1-ol

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCC=CCC=CCC=CCC=CCCCC(NC(C)(C)CO)O

>  <Isomeric SMILES>
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(NC(C)(C)CO)O

>  <InChI Std. ID>
InChI=1S/C24H43NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(27)25-24(2,3)22-26/h8-9,11-12,14-15,17-18,23,25-27H,4-7,10,13,16,19-22H2,1-3H3/b9-8-,12-11-,15-14-,18-17-

>  <InChI Key>
AFDIXUDCQBFWPO-GKFVBPDJSA-N

