
 CHEMBL3921062

 41 43  0  0  0  0  0  0  0  0999 V2000
    4.2533   -1.0999   -3.8642 C   0  0  0  0  0
    3.2250   -0.4402   -2.9443 C   0  0  0  0  0
    3.2249   -1.0406   -1.5322 C   0  0  0  0  0
    2.8339   -2.4740   -1.4963 C   0  0  0  0  0
    3.5588   -3.6469   -1.4375 C   0  0  0  0  0
    2.6155   -4.7041   -1.3700 C   0  0  0  0  0
    1.3676   -4.0997   -1.4057 C   0  0  0  0  0
    1.4976   -2.7453   -1.4860 O   0  0  0  0  0
    0.1678   -4.7973   -1.3554 C   0  0  0  0  0
    0.2613   -6.1948   -1.2684 C   0  0  0  0  0
    1.4973   -6.8761   -1.2194 C   0  0  0  0  0
    2.6818   -6.1079   -1.2732 C   0  0  0  0  0
    1.5480   -8.3544   -1.1039 C   0  0  0  0  0
    2.4858   -9.1296   -1.8065 C   0  0  0  0  0
    2.5291  -10.5173   -1.6899 C   0  0  0  0  0
    1.6093  -11.1720   -0.8757 C   0  0  0  0  0
    0.6440  -10.4433   -0.1794 C   0  0  0  0  0
    0.6380   -9.0458   -0.2732 C   0  0  0  0  0
   -0.2195  -11.2031    0.5573 O   0  0  0  0  0
   -1.4332  -10.5942    0.9695 C   0  0  0  0  0
   -2.2601  -11.5512    1.4440 F   0  0  0  0  0
   -1.2093   -9.7014    1.9564 F   0  0  0  0  0
   -2.0530   -9.9787   -0.0612 F   0  0  0  0  0
    3.3721   -8.5494   -2.6307 F   0  0  0  0  0
    3.5233    1.0399   -2.8418 C   0  0  0  0  0
    3.8666    1.6540   -1.8478 O   0  0  0  0  0
    3.3672    1.6856   -4.0149 O   0  0  0  0  0
    4.2692   -0.6203   -4.8492 H   0  0  0  0  0
    4.0275   -2.1582   -4.0247 H   0  0  0  0  0
    5.2636   -1.0219   -3.4472 H   0  0  0  0  0
    2.2217   -0.5456   -3.3791 H   0  0  0  0  0
    2.5333   -0.4767   -0.8917 H   0  0  0  0  0
    4.2167   -0.9291   -1.0746 H   0  0  0  0  0
    4.6362   -3.7290   -1.4303 H   0  0  0  0  0
   -0.7865   -4.2854   -1.3842 H   0  0  0  0  0
   -0.6719   -6.7569   -1.2486 H   0  0  0  0  0
    3.6574   -6.5854   -1.2332 H   0  0  0  0  0
    3.2739  -11.0782   -2.2459 H   0  0  0  0  0
    1.6381  -12.2566   -0.7963 H   0  0  0  0  0
   -0.0693   -8.4606    0.3096 H   0  0  0  0  0
    3.5952    2.6168   -3.8064 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2 25  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 12  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
 17 19  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
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 25 27  1  0  0  0
 25 26  2  0  0  0
 27 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3921062

>  <PubChem CID>
134140073

>  <Formula>
C19H14F4O4

>  <Molecular Weight>
382.311000

>  <IUPAC Name>
3-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-benzofuran-2-yl]-2-methylpropanoic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(CC1=CC2=C(O1)C=CC(=C2)C3=C(C=CC(=C3)OC(F)(F)F)F)C(=O)O

>  <Isomeric SMILES>
CC(CC1=CC2=C(O1)C=CC(=C2)C3=C(C=CC(=C3)OC(F)(F)F)F)C(=O)O

>  <InChI Std. ID>
InChI=1S/C19H14F4O4/c1-10(18(24)25)6-14-8-12-7-11(2-5-17(12)26-14)15-9-13(3-4-16(15)20)27-19(21,22)23/h2-5,7-10H,6H2,1H3,(H,24,25)

>  <InChI Key>
AGPNPJDYUDCBPM-UHFFFAOYSA-N

