
 SCHEMBL2014800

 62 64  0  0  0  0  0  0  0  0999 V2000
    2.7334   -1.6010    2.7305 C   0  0  0  0  0
    4.1009   -1.2833    2.1489 C   0  0  0  0  0
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    6.6940    2.2853   -4.3979 H   0  0  0  0  0
    8.6018   -1.1118   -2.5264 H   0  0  0  0  0
    8.3637   -0.0469   -0.3601 H   0  0  0  0  0
    7.8277    0.6914   -5.7715 H   0  0  0  0  0
    9.2167   -1.7042   -4.4670 H   0  0  0  0  0
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    7.2394    4.0888    1.0817 H   0  0  0  0  0
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  4  5  1  0  0  0
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  6 30  1  0  0  0
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  7  8  2  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL2014800

>  <PubChem CID>
59465581

>  <Formula>
C25H32O4S

>  <Molecular Weight>
428.587000

>  <IUPAC Name>
5-[3-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCC(C1=CC=C(C=C1)C2CCC(=O)C2CCCC3=CC=C(S3)C(=O)O)O

>  <Isomeric SMILES>
CCCCCC(C1=CC=C(C=C1)[C@H]2CCC(=O)[C@@H]2CCCC3=CC=C(S3)C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C25H32O4S/c1-2-3-4-8-22(26)18-11-9-17(10-12-18)20-14-15-23(27)21(20)7-5-6-19-13-16-24(30-19)25(28)29/h9-13,16,20-22,26H,2-8,14-15H2,1H3,(H,28,29)/t20-,21-,22?/m1/s1

>  <InChI Key>
BKEIZHJYCQKMOM-JAZPPYFYSA-N

