
 SCHEMBL2012413

 64 65  0  0  0  0  0  0  0  0999 V2000
    9.0870    6.4088    2.5861 C   0  0  0  0  0
    8.0181    6.6697    3.6350 C   0  0  0  0  0
    6.6197    6.3382    3.1097 C   0  0  0  0  0
    5.5566    6.6157    4.1733 C   0  0  0  0  0
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    3.8314    4.8392    3.5180 C   0  0  0  0  0
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    2.3705    4.3150    1.5170 C   0  0  0  0  0
    1.1271    4.0214    0.9471 C   0  0  0  0  0
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    0.0829    4.2487    3.1022 C   0  0  0  0  0
    1.3258    4.5331    3.6737 C   0  0  0  0  0
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   -3.6868    4.0366    1.0102 C   0  0  0  0  0
   -4.7758    4.5490    0.7861 O   0  0  0  0  0
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   -2.8169    7.8170   -1.3571 C   0  0  0  0  0
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    3.2482    6.8772    4.7165 O   0  0  0  0  0
   10.0777    6.6412    2.9893 H   0  0  0  0  0
    8.9264    7.0307    1.6998 H   0  0  0  0  0
    9.0847    5.3591    2.2755 H   0  0  0  0  0
    8.0634    7.7215    3.9404 H   0  0  0  0  0
    8.2330    6.0646    4.5238 H   0  0  0  0  0
    6.5945    5.2861    2.8078 H   0  0  0  0  0
    6.4094    6.9385    2.2164 H   0  0  0  0  0
    5.6279    7.6657    4.4874 H   0  0  0  0  0
    5.7680    6.0271    5.0758 H   0  0  0  0  0
    3.9154    6.8909    2.7848 H   0  0  0  0  0
    3.8736    4.3213    4.4853 H   0  0  0  0  0
    4.6007    4.3756    2.8909 H   0  0  0  0  0
    3.2504    4.3434    0.8782 H   0  0  0  0  0
    1.0763    3.8298   -0.1229 H   0  0  0  0  0
   -0.7914    4.2480    3.7486 H   0  0  0  0  0
    1.3813    4.7401    4.7400 H   0  0  0  0  0
   -1.1787    3.2885    0.0630 H   0  0  0  0  0
   -2.1489    2.6361    2.8923 H   0  0  0  0  0
   -1.6443    1.5134    1.6271 H   0  0  0  0  0
   -3.5891    2.0386    0.2810 H   0  0  0  0  0
   -4.2582    2.1776    1.9455 H   0  0  0  0  0
   -2.3456    5.3697    2.0015 H   0  0  0  0  0
   -2.4987    5.1680   -1.0603 H   0  0  0  0  0
   -1.0988    5.9106   -0.2878 H   0  0  0  0  0
   -2.4833    7.6208    0.7725 H   0  0  0  0  0
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   -4.0132    9.2421   -3.3818 H   0  0  0  0  0
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   -3.8153   11.8826   -1.8187 H   0  0  0  0  0
   -5.3252   11.0679   -2.1996 H   0  0  0  0  0
   -5.2369   12.0379   -5.4612 H   0  0  0  0  0
    3.4289    6.4095    5.5491 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
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  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5 28  1  0  0  0
  5  6  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  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
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 28 64  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL2012413

>  <PubChem CID>
59465600

>  <Formula>
C24H36O4

>  <Molecular Weight>
388.548000

>  <IUPAC Name>
7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC(CC1=CC=C(C=C1)C2CCC(=O)C2CCCCCCC(=O)O)O

>  <Isomeric SMILES>
CCCCC(CC1=CC=C(C=C1)[C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C24H36O4/c1-2-3-8-20(25)17-18-11-13-19(14-12-18)21-15-16-23(26)22(21)9-6-4-5-7-10-24(27)28/h11-14,20-22,25H,2-10,15-17H2,1H3,(H,27,28)/t20?,21-,22-/m1/s1

>  <InChI Key>
AFVFPGBVTXFYMQ-HRUVVLKGSA-N

