
 CHEMBL64483

 61 62  0  0  0  0  0  0  0  0999 V2000
    6.9700    0.7692   -2.7507 C   0  0  0  0  0
    5.7577    1.6860   -2.7513 C   0  0  0  0  0
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    0.3613    0.8940    6.3236 O   0  0  0  0  0
    2.3315   -4.4341   -1.0800 O   0  0  0  0  0
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    7.7004    1.1150   -3.4897 H   0  0  0  0  0
    6.6993   -0.2521   -3.0290 H   0  0  0  0  0
    7.4617    0.7443   -1.7737 H   0  0  0  0  0
    5.2070    1.5677   -3.6911 H   0  0  0  0  0
    6.1316    2.7186   -2.7570 H   0  0  0  0  0
    6.2917    2.6820   -0.3134 H   0  0  0  0  0
    5.7177    1.2357    0.5383 H   0  0  0  0  0
    3.4180    2.1568    0.7059 H   0  0  0  0  0
    4.2227    3.7328    0.5255 H   0  0  0  0  0
    2.7751    2.4906   -1.6655 H   0  0  0  0  0
    4.1270    3.6027   -1.9333 H   0  0  0  0  0
    3.4136    0.1350   -0.5879 H   0  0  0  0  0
    4.0324   -0.3734   -3.5501 H   0  0  0  0  0
    2.6396    0.5219   -2.9657 H   0  0  0  0  0
    3.1965   -2.4634   -2.8552 H   0  0  0  0  0
    0.8148   -0.7866   -1.8993 H   0  0  0  0  0
   -0.1714   -2.9708   -2.8502 H   0  0  0  0  0
    1.7716   -4.5091   -3.0568 H   0  0  0  0  0
   -0.3576   -5.6050   -2.6240 H   0  0  0  0  0
    0.6550   -6.2570   -1.2750 H   0  0  0  0  0
    0.4379   -2.9803    0.1609 H   0  0  0  0  0
   -2.2979   -2.6099   -1.1833 H   0  0  0  0  0
   -1.2419   -1.2177   -1.0050 H   0  0  0  0  0
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   -2.6762   -1.7344    3.3388 H   0  0  0  0  0
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    1.1877    0.8518    6.8498 H   0  0  0  0  0
    2.7954   -3.5827   -0.9926 H   0  0  0  0  0
    5.3697   -1.3471   -1.8792 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
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  3  6  1  0  0  0
  3  4  1  0  0  0
  3  7  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 37  1  0  0  0
  6 38  1  0  0  0
  7 27  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
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 27 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL64483

>  <PubChem CID>
44304164

>  <Formula>
C22H34O5

>  <Molecular Weight>
378.509000

>  <IUPAC Name>
(Z)-7-[(1R,2R,3R)-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

>  <XlogP>
3.000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1(CCC1)C(CC=CC2C(CC(=O)C2CC=CCCCC(=O)O)O)O

>  <Isomeric SMILES>
CCC1(CCC1)[C@H](C/C=C/[C@H]2[C@@H](CC(=O)[C@@H]2C/C=C\CCCC(=O)O)O)O

>  <InChI Std. ID>
InChI=1S/C22H34O5/c1-2-22(13-8-14-22)20(25)11-7-10-17-16(18(23)15-19(17)24)9-5-3-4-6-12-21(26)27/h3,5,7,10,16-17,19-20,24-25H,2,4,6,8-9,11-15H2,1H3,(H,26,27)/b5-3-,10-7+/t16-,17-,19-,20+/m1/s1

>  <InChI Key>
IQROZTCDGGUBKB-YJCCYYOKSA-N

