
 CHEMBL375488

 57 60  0  0  0  0  0  0  0  0999 V2000
    2.4736   -0.6096   -1.0131 C   0  0  0  0  0
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    7.1753    5.0867   -5.5156 O   0  0  0  0  0
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    0.0446    2.4280   -2.5692 S   0  0  0  0  0
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   -5.7001    0.0554   -1.9958 C   0  0  0  0  0
   -4.5376    0.8149   -1.8507 C   0  0  0  0  0
    2.0081   -1.5887   -0.8595 H   0  0  0  0  0
    3.4748   -0.7787   -1.4219 H   0  0  0  0  0
    1.8897   -0.0701   -1.7641 H   0  0  0  0  0
    3.1296   -0.4059    1.0274 H   0  0  0  0  0
    1.5147    0.1883    0.7245 H   0  0  0  0  0
    2.4084    4.8441    0.7119 H   0  0  0  0  0
    4.7419    5.0819    0.0154 H   0  0  0  0  0
    5.0430    0.8176   -0.4644 H   0  0  0  0  0
    7.0620    2.2889   -0.3439 H   0  0  0  0  0
    6.9251    4.0343   -0.4068 H   0  0  0  0  0
    5.7838    5.0717   -2.2815 H   0  0  0  0  0
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  2 38  1  0  0  0
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  3  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL375488

>  <PubChem CID>
11271470

>  <Formula>
C25H24F3NO3S

>  <Molecular Weight>
475.526000

>  <IUPAC Name>
1-[[3-ethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC1=C(C=CC(=C1)CN2CC(C2)C(=O)O)OCC3=CC(=C(S3)C(F)(F)F)C4=CC=CC=C4

>  <Isomeric SMILES>
CCC1=C(C=CC(=C1)CN2CC(C2)C(=O)O)OCC3=CC(=C(S3)C(F)(F)F)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C25H24F3NO3S/c1-2-17-10-16(12-29-13-19(14-29)24(30)31)8-9-22(17)32-15-20-11-21(18-6-4-3-5-7-18)23(33-20)25(26,27)28/h3-11,19H,2,12-15H2,1H3,(H,30,31)

>  <InChI Key>
CVKVCJXTRKKPRQ-UHFFFAOYSA-N

