
 CHEMBL127341

 46 48  0  0  0  0  0  0  0  0999 V2000
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    3.7412   -0.7622    1.0668 S   0  0  0  0  0
    4.2616   -0.4551   -0.6513 C   0  0  0  0  0
    5.3631    0.5703   -0.7366 C   0  0  0  0  0
    6.6335    0.1047   -0.7716 N   0  0  0  0  0
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    8.4907   -1.4574   -0.0114 H   0  0  0  0  0
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  1  2  2  0  0  0
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  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL127341

>  <PubChem CID>
11798329

>  <Formula>
C22H16Cl2FNO3S

>  <Molecular Weight>
464.332000

>  <IUPAC Name>
(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[(4-fluorophenyl)methoxy]pyridin-2-yl]prop-2-enoic acid

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC(=C(C(=C1)Cl)SCC2=NC(=C(C=C2)OCC3=CC=C(C=C3)F)C=CC(=O)O)Cl

>  <Isomeric SMILES>
C1=CC(=C(C(=C1)Cl)SCC2=NC(=C(C=C2)OCC3=CC=C(C=C3)F)/C=C/C(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C22H16Cl2FNO3S/c23-17-2-1-3-18(24)22(17)30-13-16-8-10-20(19(26-16)9-11-21(27)28)29-12-14-4-6-15(25)7-5-14/h1-11H,12-13H2,(H,27,28)/b11-9+

>  <InChI Key>
CHDOYCYCRUYHFH-PKNBQFBNSA-N

