
 CHEMBL3987061

 56 58  0  0  0  0  0  0  0  0999 V2000
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    3.3594   -3.5466   -8.4263 O   0  0  0  0  0
    1.1670   -3.3241   -8.7932 O   0  0  0  0  0
    9.4692   -0.7610    2.0261 H   0  0  0  0  0
    8.4247   -2.0393    1.4044 H   0  0  0  0  0
    8.0544   -0.2910    1.0902 H   0  0  0  0  0
   11.2029   -1.7352   -1.8009 H   0  0  0  0  0
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    8.2870   -3.1635   -4.6023 H   0  0  0  0  0
    6.4910   -2.5697   -3.0399 H   0  0  0  0  0
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    1.5560   -3.3233   -9.6930 H   0  0  0  0  0
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  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3987061

>  <PubChem CID>
117903348

>  <Formula>
C25H22F3NO5

>  <Molecular Weight>
473.448000

>  <IUPAC Name>
4-[[[4-(2-methoxyphenoxy)benzoyl]-(3,3,3-trifluoropropyl)amino]methyl]benzoic acid

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=CC=C1OC2=CC=C(C=C2)C(=O)N(CCC(F)(F)F)CC3=CC=C(C=C3)C(=O)O

>  <Isomeric SMILES>
COC1=CC=CC=C1OC2=CC=C(C=C2)C(=O)N(CCC(F)(F)F)CC3=CC=C(C=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H22F3NO5/c1-33-21-4-2-3-5-22(21)34-20-12-10-18(11-13-20)23(30)29(15-14-25(26,27)28)16-17-6-8-19(9-7-17)24(31)32/h2-13H,14-16H2,1H3,(H,31,32)

>  <InChI Key>
NJJLCPDOBBYPTD-UHFFFAOYSA-N

