
 CHEMBL92965

 58 61  0  0  0  0  0  0  0  0999 V2000
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    4.0501   -6.3647   -1.1377 C   0  0  0  0  0
    2.7680   -6.0037   -1.3683 N   0  0  0  0  0
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    0.9329    0.3113    1.4124 H   0  0  0  0  0
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    4.5419   -6.8708   -1.9635 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL92965

>  <PubChem CID>
10504148

>  <Formula>
C27H25NO4S

>  <Molecular Weight>
459.560000

>  <IUPAC Name>
4-(2-methylphenyl)-4-[2-pyridin-2-yl-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=CC=C1C(CCC(=O)O)OC2=C(C=CC(=C2)OCC3=CSC=C3)C4=CC=CC=N4

>  <Isomeric SMILES>
CC1=CC=CC=C1C(CCC(=O)O)OC2=C(C=CC(=C2)OCC3=CSC=C3)C4=CC=CC=N4

>  <InChI Std. ID>
InChI=1S/C27H25NO4S/c1-19-6-2-3-7-22(19)25(11-12-27(29)30)32-26-16-21(31-17-20-13-15-33-18-20)9-10-23(26)24-8-4-5-14-28-24/h2-10,13-16,18,25H,11-12,17H2,1H3,(H,29,30)

>  <InChI Key>
BRFPHZRJHAJJMA-UHFFFAOYSA-N

