
 CHEMBL331170

 64 63  0  0  0  0  0  0  0  0999 V2000
    0.8651    2.8252    1.8623 C   0  0  0  0  0
    1.9833    3.1287    0.8785 C   0  0  0  0  0
    1.6339    2.6544   -0.5320 C   0  0  0  0  0
    2.7825    2.9255   -1.5057 C   0  0  0  0  0
    2.4463    2.4293   -2.9139 C   0  0  0  0  0
    3.5671    2.6614   -3.9399 C   0  0  0  0  0
    4.8218    1.8909   -3.6187 C   0  0  0  0  0
    5.3453    0.8707   -4.3166 C   0  0  0  0  0
    6.5411    0.1761   -3.8990 C   0  0  0  0  0
    7.0333   -0.8797   -4.5640 C   0  0  0  0  0
    8.2596   -1.6391   -4.1506 C   0  0  0  0  0
    7.9165   -3.0610   -3.8144 C   0  0  0  0  0
    8.2650   -4.1120   -4.5699 C   0  0  0  0  0
    7.9068   -5.4717   -4.2395 C   0  0  0  0  0
    8.1978   -6.5077   -5.0419 C   0  0  0  0  0
    7.8788   -7.9590   -4.8171 C   0  0  0  0  0
    7.2147   -8.3217   -3.4814 C   0  0  0  0  0
    7.0078   -9.8343   -3.3405 C   0  0  0  0  0
    6.4804  -10.1951   -1.9534 C   0  0  0  0  0
    6.5626  -11.6865   -1.7105 C   0  0  0  0  0
    5.5840  -12.4188   -1.8455 O   0  0  0  0  0
    7.7633  -12.2370   -1.3667 N   0  0  0  0  0
    8.9885  -11.5559   -0.9922 C   0  0  0  0  0
    9.0446  -11.2192    0.4977 C   0  0  0  0  0
   10.2531  -10.5354    0.8083 O   0  0  0  0  0
    7.0367   -8.3669   -5.8906 O   0  0  0  0  0
    3.0758    2.3026   -5.2291 O   0  0  0  0  0
    1.1342    3.1798    2.8622 H   0  0  0  0  0
    0.6787    1.7482    1.9232 H   0  0  0  0  0
   -0.0650    3.3194    1.5645 H   0  0  0  0  0
    2.9029    2.6388    1.2199 H   0  0  0  0  0
    2.1747    4.2081    0.8706 H   0  0  0  0  0
    0.7263    3.1628   -0.8790 H   0  0  0  0  0
    1.4161    1.5794   -0.5135 H   0  0  0  0  0
    3.6833    2.4264   -1.1323 H   0  0  0  0  0
    2.9952    4.0008   -1.5375 H   0  0  0  0  0
    1.5355    2.9295   -3.2690 H   0  0  0  0  0
    2.1967    1.3601   -2.8801 H   0  0  0  0  0
    3.8143    3.7280   -3.9824 H   0  0  0  0  0
    5.3394    2.2254   -2.7217 H   0  0  0  0  0
    4.8642    0.5269   -5.2292 H   0  0  0  0  0
    7.0412    0.5280   -2.9988 H   0  0  0  0  0
    6.5359   -1.2354   -5.4645 H   0  0  0  0  0
    8.7385   -1.1783   -3.2784 H   0  0  0  0  0
    8.9897   -1.5946   -4.9672 H   0  0  0  0  0
    7.3423   -3.2090   -2.8998 H   0  0  0  0  0
    8.8302   -3.9501   -5.4869 H   0  0  0  0  0
    7.3740   -5.6256   -3.3041 H   0  0  0  0  0
    8.7278   -6.3190   -5.9752 H   0  0  0  0  0
    8.8148   -8.5226   -4.9092 H   0  0  0  0  0
    6.2362   -7.8318   -3.3983 H   0  0  0  0  0
    7.8398   -7.9657   -2.6531 H   0  0  0  0  0
    7.9521  -10.3526   -3.5415 H   0  0  0  0  0
    6.2977  -10.1906   -4.0974 H   0  0  0  0  0
    5.4322   -9.8877   -1.8554 H   0  0  0  0  0
    7.0279   -9.6685   -1.1654 H   0  0  0  0  0
    7.7092  -13.2395   -1.2265 H   0  0  0  0  0
    9.1157  -10.6436   -1.5824 H   0  0  0  0  0
    9.8227  -12.2152   -1.2566 H   0  0  0  0  0
    8.9844  -12.1249    1.1099 H   0  0  0  0  0
    8.2094  -10.5717    0.7817 H   0  0  0  0  0
   10.9854  -11.1698    0.7184 H   0  0  0  0  0
    6.2556   -7.7871   -5.8759 H   0  0  0  0  0
    2.7157    1.4028   -5.1594 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 27  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  2  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 26  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 19 56  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 60  1  0  0  0
 24 61  1  0  0  0
 25 62  1  0  0  0
 26 63  1  0  0  0
 27 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL331170

>  <PubChem CID>
44347791

>  <Formula>
C22H37NO4

>  <Molecular Weight>
379.541000

>  <IUPAC Name>
(5R,6E,8Z,11Z,13E,15R)-5,15-dihydroxy-N-(2-hydroxyethyl)icosa-6,8,11,13-tetraenamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C22H37NO4/c1-2-3-9-13-20(25)14-10-7-5-4-6-8-11-15-21(26)16-12-17-22(27)23-18-19-24/h5-8,10-11,14-15,20-21,24-26H,2-4,9,12-13,16-19H2,1H3,(H,23,27)/b7-5-,8-6-,14-10+,15-11+/t20-,21+/m1/s1

>  <InChI Key>
HCQOANBAXGVZTC-BVFZWAKASA-N

