
 CHEMBL336303

 57 59  0  0  0  0  0  0  0  0999 V2000
   -1.8259    0.1844   -0.0939 C   0  0  0  0  0
   -1.1958   -0.9967    0.2844 C   0  0  0  0  0
    0.2003   -1.0683    0.3061 C   0  0  0  0  0
    0.9992    0.0335   -0.0565 C   0  0  0  0  0
    0.3346    1.2175   -0.4234 C   0  0  0  0  0
   -1.0618    1.2932   -0.4448 C   0  0  0  0  0
    2.4756   -0.0368   -0.0454 C   0  0  0  0  0
    3.1209    1.0976    0.3000 N   0  0  0  0  0
    4.4635    1.0474    0.3471 C   0  0  0  0  0
    5.2146   -0.0845    0.0552 C   0  0  0  0  0
    4.5759   -1.2769   -0.3093 C   0  0  0  0  0
    3.1711   -1.2094   -0.3650 C   0  0  0  0  0
    5.3232   -2.5433   -0.5978 C   0  0  0  0  0
    6.7236   -2.6400   -0.4915 C   0  0  0  0  0
    7.4134   -3.8428   -0.7294 C   0  0  0  0  0
    6.7292   -5.0017   -1.0926 C   0  0  0  0  0
    5.3492   -4.9351   -1.2148 C   0  0  0  0  0
    4.6658   -3.7315   -0.9717 C   0  0  0  0  0
    7.4823   -6.1749   -1.2939 N   0  0  0  0  0
    7.0189   -7.4229   -1.7231 C   0  0  0  0  0
    5.8622   -7.6719   -2.0632 O   0  0  0  0  0
    8.1308   -8.4890   -1.7528 C   0  0  0  0  0
    7.8106   -9.6078   -1.0483 F   0  0  0  0  0
    8.4370   -8.8901   -3.0167 F   0  0  0  0  0
    9.2961   -8.0174   -1.2142 F   0  0  0  0  0
    5.1803    2.1744    0.7005 O   0  0  0  0  0
    4.3568    3.2415    1.1772 C   0  0  0  0  0
    5.2584    4.3999    1.6066 C   0  0  0  0  0
    6.1832    4.0155    2.7658 C   0  0  0  0  0
    7.1049    5.1765    3.1507 C   0  0  0  0  0
    8.0266    4.8286    4.3179 C   0  0  0  0  0
    9.0021    3.7292    3.9989 C   0  0  0  0  0
    9.1674    2.7052    4.6376 O   0  0  0  0  0
    9.7665    3.9920    2.9233 O   0  0  0  0  0
   -2.9112    0.2421   -0.1080 H   0  0  0  0  0
   -1.7878   -1.8630    0.5706 H   0  0  0  0  0
    0.6576   -2.0005    0.6323 H   0  0  0  0  0
    0.9136    2.0974   -0.7011 H   0  0  0  0  0
   -1.5488    2.2202   -0.7342 H   0  0  0  0  0
    6.2913    0.0012    0.1313 H   0  0  0  0  0
    2.5849   -2.0692   -0.6651 H   0  0  0  0  0
    7.3287   -1.7833   -0.2107 H   0  0  0  0  0
    8.4956   -3.8437   -0.6223 H   0  0  0  0  0
    4.7506   -5.7999   -1.4837 H   0  0  0  0  0
    3.5866   -3.7772   -1.0846 H   0  0  0  0  0
    8.4800   -6.1101   -1.1071 H   0  0  0  0  0
    3.7550    2.9116    2.0334 H   0  0  0  0  0
    3.6959    3.5922    0.3747 H   0  0  0  0  0
    4.6347    5.2530    1.8985 H   0  0  0  0  0
    5.8713    4.7126    0.7522 H   0  0  0  0  0
    6.7869    3.1457    2.4825 H   0  0  0  0  0
    5.5799    3.7210    3.6331 H   0  0  0  0  0
    6.4946    6.0428    3.4346 H   0  0  0  0  0
    7.6982    5.4785    2.2792 H   0  0  0  0  0
    7.4317    4.5185    5.1849 H   0  0  0  0  0
    8.6036    5.7097    4.6214 H   0  0  0  0  0
   10.3535    3.2104    2.8539 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6 39  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 47  1  0  0  0
 27 48  1  0  0  0
 28 29  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
 29 30  1  0  0  0
 29 51  1  0  0  0
 29 52  1  0  0  0
 30 31  1  0  0  0
 30 53  1  0  0  0
 30 54  1  0  0  0
 31 32  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL336303

>  <PubChem CID>
10390056

>  <Formula>
C25H23F3N2O4

>  <Molecular Weight>
472.464000

>  <IUPAC Name>
6-[6-phenyl-4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyridin-2-yl]oxyhexanoic acid

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=NC(=CC(=C2)C3=CC=C(C=C3)NC(=O)C(F)(F)F)OCCCCCC(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=NC(=CC(=C2)C3=CC=C(C=C3)NC(=O)C(F)(F)F)OCCCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C25H23F3N2O4/c26-25(27,28)24(33)29-20-12-10-17(11-13-20)19-15-21(18-7-3-1-4-8-18)30-22(16-19)34-14-6-2-5-9-23(31)32/h1,3-4,7-8,10-13,15-16H,2,5-6,9,14H2,(H,29,33)(H,31,32)

>  <InChI Key>
DATRLPAIFYGEBS-UHFFFAOYSA-N

