
 CHEMBL173299

 62 63  0  0  0  0  0  0  0  0999 V2000
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    4.1466    2.4000   -1.4924 C   0  0  0  0  0
    3.9418    2.3423   -3.0131 C   0  0  0  0  0
    5.4629    2.8588   -3.8920 S   0  0  0  0  0
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    4.4660    3.7388   -1.0944 O   0  0  0  0  0
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   -0.0285    1.9216    0.1344 H   0  0  0  0  0
    1.4788    0.3516    0.9473 H   0  0  0  0  0
    1.3335   -1.8904    0.5766 H   0  0  0  0  0
    0.6740   -1.4756   -2.1556 H   0  0  0  0  0
    2.2647    0.3629   -1.9957 H   0  0  0  0  0
    3.2858   -0.1105   -0.6508 H   0  0  0  0  0
    3.0676    2.1662    0.3563 H   0  0  0  0  0
    2.0729    2.6905   -0.9761 H   0  0  0  0  0
    4.9793    1.7545   -1.1883 H   0  0  0  0  0
    3.1333    3.0184   -3.3112 H   0  0  0  0  0
    3.6926    1.3273   -3.3339 H   0  0  0  0  0
    4.0103    4.4884   -5.8235 H   0  0  0  0  0
    3.2222    4.0177   -8.1178 H   0  0  0  0  0
    3.6737    1.8134   -9.1650 H   0  0  0  0  0
    4.9286    0.0781   -7.9100 H   0  0  0  0  0
    5.7237    0.5360   -5.6160 H   0  0  0  0  0
    5.2154    4.0204   -1.6531 H   0  0  0  0  0
   -0.6305    0.2491   -2.3751 H   0  0  0  0  0
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   -4.1681    5.5858   -5.0344 H   0  0  0  0  0
   -5.3266    4.2663   -4.9609 H   0  0  0  0  0
   -5.6726    4.1420   -8.3450 H   0  0  0  0  0
   -0.3232    0.0286    2.0996 H   0  0  0  0  0
  1  5  1  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 31  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
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  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL173299

>  <PubChem CID>
10251023

>  <Formula>
C22H34O5S

>  <Molecular Weight>
410.569000

>  <IUPAC Name>
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C(C(C(C1O)CCC(CSC2=CC=CC=C2)O)CCCCCCC(=O)O)O

>  <Isomeric SMILES>
C1[C@@H]([C@@H]([C@H]([C@@H]1O)CCC(CSC2=CC=CC=C2)O)CCCCCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C22H34O5S/c23-16(15-28-17-8-4-3-5-9-17)12-13-19-18(20(24)14-21(19)25)10-6-1-2-7-11-22(26)27/h3-5,8-9,16,18-21,23-25H,1-2,6-7,10-15H2,(H,26,27)/t16?,18-,19-,20+,21-/m1/s1

>  <InChI Key>
CHDOVUGJRCWTAC-HOPUUNBDSA-N

