
 CHEMBL53967

 58 57  0  0  0  0  0  0  0  0999 V2000
    0.6051    6.8478   -2.6310 C   0  0  0  0  0
    2.1204    6.8110   -2.5172 C   0  0  0  0  0
    2.6217    5.4175   -2.1381 C   0  0  0  0  0
    4.1459    5.3944   -2.0154 C   0  0  0  0  0
    4.6541    4.0141   -1.5956 C   0  0  0  0  0
    6.1488    4.0215   -1.4463 C   0  0  0  0  0
    6.7752    3.9804   -0.2603 C   0  0  0  0  0
    8.2699    4.0243   -0.0951 C   0  0  0  0  0
    8.7960    5.4219    0.2935 C   0  0  0  0  0
    8.2057    5.9295    1.6135 C   0  0  0  0  0
   10.3040    5.3925    0.4108 C   0  0  0  0  0
   11.1300    6.0930   -0.3812 C   0  0  0  0  0
   12.5644    6.0764   -0.2105 C   0  0  0  0  0
   13.4065    6.7602   -0.9997 C   0  0  0  0  0
   14.8366    6.7633   -0.7841 C   0  0  0  0  0
   15.6974    7.4202   -1.5777 C   0  0  0  0  0
   17.1908    7.5130   -1.4159 C   0  0  0  0  0
   17.7775    6.8965   -0.1373 C   0  0  0  0  0
   19.2895    7.1191   -0.0251 C   0  0  0  0  0
   19.8293    6.5529    1.2830 C   0  0  0  0  0
   21.3102    6.7701    1.3842 C   0  0  0  0  0
   22.1790    6.0092    0.9933 O   0  0  0  0  0
   21.6272    7.9524    1.9433 O   0  0  0  0  0
   17.7718    6.8854   -2.5542 O   0  0  0  0  0
    0.2701    7.8543   -2.9007 H   0  0  0  0  0
    0.1338    6.5763   -1.6810 H   0  0  0  0  0
    0.2526    6.1542   -3.4009 H   0  0  0  0  0
    2.4408    7.5395   -1.7630 H   0  0  0  0  0
    2.5613    7.1185   -3.4725 H   0  0  0  0  0
    2.3023    4.6908   -2.8949 H   0  0  0  0  0
    2.1710    5.1126   -1.1857 H   0  0  0  0  0
    4.4622    6.1433   -1.2777 H   0  0  0  0  0
    4.5957    5.6810   -2.9745 H   0  0  0  0  0
    4.3783    3.2642   -2.3464 H   0  0  0  0  0
    4.1745    3.7120   -0.6564 H   0  0  0  0  0
    6.7298    4.0849   -2.3644 H   0  0  0  0  0
    6.1887    3.9249    0.6549 H   0  0  0  0  0
    8.7541    3.6999   -1.0262 H   0  0  0  0  0
    8.5521    3.2840    0.6651 H   0  0  0  0  0
    8.5066    6.1317   -0.4936 H   0  0  0  0  0
    8.3884    5.2238    2.4318 H   0  0  0  0  0
    7.1246    6.0820    1.5330 H   0  0  0  0  0
    8.6471    6.8925    1.8953 H   0  0  0  0  0
   10.7124    4.7686    1.2045 H   0  0  0  0  0
   10.7232    6.7165   -1.1749 H   0  0  0  0  0
   12.9543    5.4851    0.6157 H   0  0  0  0  0
   13.0218    7.3515   -1.8281 H   0  0  0  0  0
   15.1973    6.2057    0.0769 H   0  0  0  0  0
   15.3130    7.9692   -2.4367 H   0  0  0  0  0
   17.4663    8.5734   -1.4543 H   0  0  0  0  0
   17.5899    5.8151   -0.1241 H   0  0  0  0  0
   17.2867    7.3325    0.7418 H   0  0  0  0  0
   19.5118    8.1919   -0.0827 H   0  0  0  0  0
   19.8049    6.6462   -0.8700 H   0  0  0  0  0
   19.6392    5.4758    1.3551 H   0  0  0  0  0
   19.3412    7.0150    2.1490 H   0  0  0  0  0
   22.6072    7.9677    1.9256 H   0  0  0  0  0
   17.4081    5.9842   -2.6005 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 24  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 57  1  0  0  0
 24 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL53967

>  <PubChem CID>
44296838

>  <Formula>
C21H34O3

>  <Molecular Weight>
334.500000

>  <IUPAC Name>
(5S,6E,8E,10E,12R,14Z)-5-hydroxy-12-methylicosa-6,8,10,14-tetraenoic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

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

>  <Isomeric SMILES>
CCCCC/C=C\C[C@@H](C)/C=C/C=C/C=C/[C@H](CCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C21H34O3/c1-3-4-5-6-7-10-14-19(2)15-11-8-9-12-16-20(22)17-13-18-21(23)24/h7-12,15-16,19-20,22H,3-6,13-14,17-18H2,1-2H3,(H,23,24)/b9-8+,10-7-,15-11+,16-12+/t19-,20-/m1/s1

>  <InChI Key>
CJHXJQVOZSVURY-XWRXVLDRSA-N

