
 CHEMBL62885

 67 68  0  0  0  0  0  0  0  0999 V2000
    8.2942    0.7969   -3.9168 C   0  0  0  0  0
    7.1059    0.5858   -2.9883 C   0  0  0  0  0
    7.0923    1.6166   -1.8562 C   0  0  0  0  0
    6.0264    1.4091   -0.7425 C   0  0  0  0  0
    6.2759    0.0807    0.0099 C   0  0  0  0  0
    5.6619    0.2801    1.3926 C   0  0  0  0  0
    5.7144    1.7816    1.6626 C   0  0  0  0  0
    6.2898    2.4208    0.4005 C   0  0  0  0  0
    4.5413    1.5037   -1.2434 C   0  0  0  0  0
    4.2034    2.8021   -2.0128 C   0  0  0  0  0
    2.7895    2.8171   -2.5412 C   0  0  0  0  0
    1.7479    3.3891   -1.9149 C   0  0  0  0  0
    0.3226    3.4500   -2.4252 C   0  0  0  0  0
   -0.0804    2.4554   -3.5370 C   0  0  0  0  0
   -1.5856    2.6536   -3.6714 C   0  0  0  0  0
   -1.9691    2.9781   -2.2482 C   0  0  0  0  0
   -3.1349    3.0897   -1.8830 O   0  0  0  0  0
   -0.7565    3.1891   -1.3505 C   0  0  0  0  0
   -0.9489    4.3468   -0.3692 C   0  0  0  0  0
   -1.6940    3.8942    0.8570 C   0  0  0  0  0
   -1.1071    3.6418    2.0373 C   0  0  0  0  0
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   -1.5224    1.6495    3.4744 C   0  0  0  0  0
   -2.2672    1.1036    4.6851 C   0  0  0  0  0
   -1.9915   -0.3620    4.8516 C   0  0  0  0  0
   -2.6423   -1.2784    4.3796 O   0  0  0  0  0
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    0.1330    1.0922   -3.1672 O   0  0  0  0  0
    4.2095    0.3507   -2.0260 O   0  0  0  0  0
    8.2885    0.0463   -4.7136 H   0  0  0  0  0
    9.2404    0.7088   -3.3741 H   0  0  0  0  0
    8.2538    1.7865   -4.3833 H   0  0  0  0  0
    7.1511   -0.4302   -2.5826 H   0  0  0  0  0
    6.2001    0.6650   -3.5928 H   0  0  0  0  0
    6.9899    2.6215   -2.2836 H   0  0  0  0  0
    8.0877    1.6059   -1.3899 H   0  0  0  0  0
    7.3530   -0.0981    0.1255 H   0  0  0  0  0
    5.8571   -0.7968   -0.4919 H   0  0  0  0  0
    4.6220   -0.0656    1.4047 H   0  0  0  0  0
    6.2026   -0.2897    2.1551 H   0  0  0  0  0
    4.7086    2.1641    1.8684 H   0  0  0  0  0
    6.3348    2.0120    2.5352 H   0  0  0  0  0
    5.8666    3.4125    0.2208 H   0  0  0  0  0
    7.3688    2.5622    0.5481 H   0  0  0  0  0
    3.8701    1.4572   -0.3774 H   0  0  0  0  0
    4.8591    2.9145   -2.8832 H   0  0  0  0  0
    4.3695    3.6777   -1.3762 H   0  0  0  0  0
    2.6566    2.3402   -3.5097 H   0  0  0  0  0
    1.9357    3.8856   -0.9633 H   0  0  0  0  0
    0.1814    4.4696   -2.8158 H   0  0  0  0  0
    0.4352    2.6417   -4.4841 H   0  0  0  0  0
   -1.8218    3.5176   -4.2990 H   0  0  0  0  0
   -2.1075    1.7555   -4.0107 H   0  0  0  0  0
   -0.5506    2.2466   -0.8260 H   0  0  0  0  0
   -1.5084    5.1682   -0.8337 H   0  0  0  0  0
    0.0188    4.7635   -0.0689 H   0  0  0  0  0
   -2.7656    3.7332    0.7381 H   0  0  0  0  0
   -0.0344    3.7822    2.1516 H   0  0  0  0  0
   -2.9285    3.2514    3.1094 H   0  0  0  0  0
   -1.5592    3.7209    4.1113 H   0  0  0  0  0
   -0.4417    1.5191    3.6167 H   0  0  0  0  0
   -1.7887    1.0620    2.5855 H   0  0  0  0  0
   -3.3502    1.2323    4.5753 H   0  0  0  0  0
   -1.9797    1.6304    5.6022 H   0  0  0  0  0
   -0.8167   -1.5835    5.5795 H   0  0  0  0  0
    1.0113    1.0036   -2.7557 H   0  0  0  0  0
    4.2963    0.5737   -2.9661 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 29  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  2  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
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 14 15  1  0  0  0
 14 28  1  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
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 15 53  1  0  0  0
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 16 17  2  0  0  0
 18 19  1  0  0  0
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 19 20  1  0  0  0
 19 55  1  0  0  0
 19 56  1  0  0  0
 20 21  2  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
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 22 60  1  0  0  0
 23 24  1  0  0  0
 23 61  1  0  0  0
 23 62  1  0  0  0
 24 25  1  0  0  0
 24 63  1  0  0  0
 24 64  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 65  1  0  0  0
 28 66  1  0  0  0
 29 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL62885

>  <PubChem CID>
44303723

>  <Formula>
C24H38O5

>  <Molecular Weight>
406.563000

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

>  <XlogP>
4.100

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC1(CCCC1)C(CC=CC2C(CC(=O)C2CC=CCCCC(=O)O)O)O

>  <Isomeric SMILES>
CCCC1(CCCC1)[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/C24H38O5/c1-2-14-24(15-7-8-16-24)22(27)12-9-11-19-18(20(25)17-21(19)26)10-5-3-4-6-13-23(28)29/h3,5,9,11,18-19,21-22,26-27H,2,4,6-8,10,12-17H2,1H3,(H,28,29)/b5-3-,11-9+/t18-,19-,21-,22+/m1/s1

>  <InChI Key>
CGVFVYJKFYSUMB-TWZLQVLMSA-N

