
 CHEMBL360785

 57 57  0  0  0  0  0  0  0  0999 V2000
   11.7343    7.5672   -0.7377 C   0  0  0  0  0
   10.5863    6.8047   -1.3796 C   0  0  0  0  0
    9.8336    5.9598   -0.3525 C   0  0  0  0  0
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    7.8345    0.3567   -2.5301 C   0  0  0  0  0
    9.3553    0.2514   -2.7936 C   0  0  0  0  0
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    8.5306   -2.0469   -2.7919 C   0  0  0  0  0
    7.4748   -1.1030   -2.2714 C   0  0  0  0  0
    6.4589   -1.4885   -1.7030 O   0  0  0  0  0
    9.0023   -0.9236   -4.8697 O   0  0  0  0  0
   10.2216    0.3179   -1.5165 C   0  0  0  0  0
   11.6887    0.1897   -1.8208 C   0  0  0  0  0
   12.5080    1.2414   -1.9789 C   0  0  0  0  0
   13.9603    1.1365   -2.3545 C   0  0  0  0  0
   14.2330    0.3306   -3.6297 C   0  0  0  0  0
   13.5581    0.9227   -4.8639 C   0  0  0  0  0
   13.8512    0.0827   -6.0710 C   0  0  0  0  0
   14.8047    0.2038   -6.8205 O   0  0  0  0  0
   12.9521   -0.9030   -6.2563 O   0  0  0  0  0
    6.1131    2.8810    0.5390 O   0  0  0  0  0
   12.2551    8.1707   -1.4877 H   0  0  0  0  0
   12.4601    6.8801   -0.2909 H   0  0  0  0  0
   11.3697    8.2392    0.0459 H   0  0  0  0  0
   10.9821    6.1612   -2.1740 H   0  0  0  0  0
    9.8994    7.5172   -1.8507 H   0  0  0  0  0
    9.4390    6.6086    0.4390 H   0  0  0  0  0
   10.5278    5.2559    0.1228 H   0  0  0  0  0
    9.0893    4.5451   -1.7941 H   0  0  0  0  0
    7.9855    5.8859   -1.4727 H   0  0  0  0  0
    7.5807    4.9817    0.8454 H   0  0  0  0  0
    8.6390    3.6348    0.5084 H   0  0  0  0  0
    6.0115    4.2610   -0.9539 H   0  0  0  0  0
    7.2377    2.9979   -2.6098 H   0  0  0  0  0
    7.3520    0.8534   -0.4177 H   0  0  0  0  0
    7.3197    0.6346   -3.4598 H   0  0  0  0  0
    9.6499    1.0731   -3.4608 H   0  0  0  0  0
   10.4865   -1.4830   -3.5859 H   0  0  0  0  0
    8.0786   -2.7920   -3.4508 H   0  0  0  0  0
    9.0268   -2.5163   -1.9381 H   0  0  0  0  0
    9.2553   -1.7176   -5.3746 H   0  0  0  0  0
    9.9433   -0.4678   -0.8041 H   0  0  0  0  0
   10.0506    1.2712   -1.0012 H   0  0  0  0  0
   12.0829   -0.8191   -1.9226 H   0  0  0  0  0
   12.1147    2.2501   -1.8625 H   0  0  0  0  0
   14.5146    0.6992   -1.5155 H   0  0  0  0  0
   14.3560    2.1513   -2.4866 H   0  0  0  0  0
   13.9182   -0.7116   -3.4952 H   0  0  0  0  0
   15.3177    0.2958   -3.7946 H   0  0  0  0  0
   13.9193    1.9383   -5.0598 H   0  0  0  0  0
   12.4710    0.9949   -4.7472 H   0  0  0  0  0
   13.2722   -1.3579   -7.0633 H   0  0  0  0  0
    5.4333    2.3060    0.1462 H   0  0  0  0  0
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  1 26  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  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6 25  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL360785

>  <PubChem CID>
6519333

>  <Formula>
C20H32O5

>  <Molecular Weight>
352.471000

>  <IUPAC Name>
(E)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCC(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)O)O

>  <Isomeric SMILES>
CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C/CCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12+/t15-,16+,17+,18-/m0/s1

>  <InChI Key>
BHMBVRSPMRCCGG-IAVHXZOJSA-N

