
 CHEMBL425681

 62 63  0  0  0  0  0  0  0  0999 V2000
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    9.2819    0.4546   -3.3081 H   0  0  0  0  0
    8.1779   -1.7306   -3.7229 H   0  0  0  0  0
    5.7125   -1.8415   -3.9675 H   0  0  0  0  0
    4.3560    0.1808   -3.8038 H   0  0  0  0  0
    5.3623    4.0255   -1.0684 H   0  0  0  0  0
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  1  5  1  0  0  0
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  1 30  1  0  0  0
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  3  4  1  0  0  0
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  3 32  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
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  5  6  1  0  0  0
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  6 35  1  0  0  0
  7  8  1  0  0  0
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  8  9  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL425681

>  <PubChem CID>
15486805

>  <Formula>
C22H34O6

>  <Molecular Weight>
394.508000

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

>  <XlogP>
3.200

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C(C(C(C1O)CCC(COC2=CC=CC=C2)O)CCCCCCC(=O)O)O

>  <Isomeric SMILES>
C1[C@@H]([C@@H]([C@H]([C@@H]1O)CC[C@H](COC2=CC=CC=C2)O)CCCCCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C22H34O6/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>
CCIGYTQGGWYUNA-LELZANKISA-N

