
 CHEMBL1760545

 53 52  0  0  0  0  0  0  0  0999 V2000
    4.5424   -0.1620   -3.3934 C   0  0  0  0  0
    4.2747   -0.6462   -4.8200 C   0  0  0  0  0
    5.3828   -1.5804   -5.3071 C   0  0  0  0  0
    5.1644   -2.0742   -6.7268 C   0  0  0  0  0
    6.1755   -1.6762   -7.5313 F   0  0  0  0  0
    5.1299   -3.4252   -6.7612 F   0  0  0  0  0
    4.0128   -1.6233   -7.2655 F   0  0  0  0  0
    3.4499    0.7965   -2.9138 C   0  0  0  0  0
    3.7421    1.2931   -1.5262 C   0  0  0  0  0
    4.1590    2.5414   -1.2613 C   0  0  0  0  0
    4.4965    3.0585    0.1074 C   0  0  0  0  0
    5.9847    3.1211    0.2850 C   0  0  0  0  0
    6.7188    4.2431    0.2014 C   0  0  0  0  0
    8.2175    4.2586    0.2962 C   0  0  0  0  0
    8.8261    4.3113   -1.0758 C   0  0  0  0  0
    9.7476    5.2022   -1.4720 C   0  0  0  0  0
   10.2784    5.2071   -2.8182 C   0  0  0  0  0
   11.2752    6.0141   -3.2036 C   0  0  0  0  0
   11.8459    6.0728   -4.5786 C   0  0  0  0  0
   12.8262    6.7936   -4.7697 O   0  0  0  0  0
   11.2034    5.3108   -5.7211 C   0  0  0  0  0
   10.0516    6.1116   -6.3160 C   0  0  0  0  0
    9.3771    5.3632   -7.4587 C   0  0  0  0  0
    8.2658    6.1913   -8.0375 C   0  0  0  0  0
    7.1231    6.2530   -7.6181 O   0  0  0  0  0
    8.6679    6.9384   -9.0831 O   0  0  0  0  0
    4.6039   -1.0245   -2.7177 H   0  0  0  0  0
    5.5169    0.3420   -3.3578 H   0  0  0  0  0
    4.2012    0.2170   -5.4925 H   0  0  0  0  0
    3.3115   -1.1696   -4.8532 H   0  0  0  0  0
    5.4565   -2.4412   -4.6322 H   0  0  0  0  0
    6.3471   -1.0607   -5.2531 H   0  0  0  0  0
    2.4779    0.2892   -2.9085 H   0  0  0  0  0
    3.3628    1.6373   -3.6129 H   0  0  0  0  0
    3.6189    0.5792   -0.7143 H   0  0  0  0  0
    4.2959    3.2468   -2.0792 H   0  0  0  0  0
    4.0719    2.4178    0.8892 H   0  0  0  0  0
    4.0400    4.0471    0.2357 H   0  0  0  0  0
    6.4815    2.1662    0.4484 H   0  0  0  0  0
    6.2327    5.1971    0.0082 H   0  0  0  0  0
    8.5801    3.3572    0.8048 H   0  0  0  0  0
    8.5282    5.1133    0.9084 H   0  0  0  0  0
    8.4756    3.5487   -1.7702 H   0  0  0  0  0
   10.1144    5.9522   -0.7736 H   0  0  0  0  0
    9.8132    4.5140   -3.5135 H   0  0  0  0  0
   11.7505    6.6987   -2.5061 H   0  0  0  0  0
   10.8849    4.3179   -5.3894 H   0  0  0  0  0
   11.9768    5.1358   -6.4792 H   0  0  0  0  0
   10.4235    7.0801   -6.6739 H   0  0  0  0  0
    9.3101    6.3444   -5.5417 H   0  0  0  0  0
    8.9493    4.4156   -7.1128 H   0  0  0  0  0
   10.0936    5.1139   -8.2501 H   0  0  0  0  0
    7.8678    7.4479   -9.3371 H   0  0  0  0  0
  1  8  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  7  1  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1760545

>  <PubChem CID>
53248990

>  <Formula>
C20H27F3O3

>  <Molecular Weight>
372.428000

>  <IUPAC Name>
(6E,8Z,11Z,14Z)-20,20,20-trifluoro-5-oxoicosa-6,8,11,14-tetraenoic acid

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C(CCC(F)(F)F)CC=CCC=CCC=CC=CC(=O)CCCC(=O)O

>  <Isomeric SMILES>
C(CCC(F)(F)F)C/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C20H27F3O3/c21-20(22,23)17-12-10-8-6-4-2-1-3-5-7-9-11-14-18(24)15-13-16-19(25)26/h1,3-4,6-7,9,11,14H,2,5,8,10,12-13,15-17H2,(H,25,26)/b3-1-,6-4-,9-7-,14-11+

>  <InChI Key>
SBQJZSWQMQYGNB-MEMKJMHRSA-N

