
 CHEMBL338420

 59 62  0  0  0  0  0  0  0  0999 V2000
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    5.5441    1.1716    2.4776 N   0  0  0  0  0
    6.7454    1.2689    1.8705 C   0  0  0  0  0
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   -4.5142    6.4932    0.7371 F   0  0  0  0  0
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  1  5  1  0  0  0
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  4  9  1  0  0  0
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  6 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL338420

>  <PubChem CID>
22901615

>  <Formula>
C26H25FN2O4S

>  <Molecular Weight>
480.554000

>  <IUPAC Name>
(E)-6-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-6-pyridin-3-ylhex-5-enoic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1C(CC2=C1C=CC(=C2)C(=CCCCC(=O)O)C3=CN=CC=C3)NS(=O)(=O)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1C(CC2=C1C=CC(=C2)/C(=C\CCCC(=O)O)/C3=CN=CC=C3)NS(=O)(=O)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C26H25FN2O4S/c27-22-9-11-24(12-10-22)34(32,33)29-23-15-18-7-8-19(14-21(18)16-23)25(5-1-2-6-26(30)31)20-4-3-13-28-17-20/h3-5,7-14,17,23,29H,1-2,6,15-16H2,(H,30,31)/b25-5+

>  <InChI Key>
ASLWQKCVXKAGOH-VVAXDPKNSA-N

