
 CHEMBL3355952

 63 66  0  0  0  0  0  0  0  0999 V2000
    4.6489    4.6587   -0.4483 C   0  0  0  0  0
    4.0437    3.7581    0.6173 C   0  0  0  0  0
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   14.2785   -4.2984   -2.7276 C   0  0  0  0  0
   12.8987   -4.4757   -2.6076 C   0  0  0  0  0
   16.3538   -3.8227   -1.7144 F   0  0  0  0  0
    5.1912    5.4858    0.0206 H   0  0  0  0  0
    3.8786    5.0850   -1.0970 H   0  0  0  0  0
    5.3530    4.1117   -1.0833 H   0  0  0  0  0
    3.4173    4.3571    1.2832 H   0  0  0  0  0
    4.8418    3.3722    1.2621 H   0  0  0  0  0
    1.4106    4.3295    0.9596 H   0  0  0  0  0
    0.0845    3.2562    0.6162 H   0  0  0  0  0
   -0.5831    4.7700   -2.3832 H   0  0  0  0  0
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    1.0140   -2.0620   -2.3108 H   0  0  0  0  0
    3.2647   -1.2715   -1.7839 H   0  0  0  0  0
    5.7501    1.8371    0.0503 H   0  0  0  0  0
    4.9431   -0.3639    1.1737 H   0  0  0  0  0
    6.6192   -0.0336    0.7910 H   0  0  0  0  0
    6.2283   -2.2776    0.1790 H   0  0  0  0  0
    4.7554   -1.9374   -0.6265 H   0  0  0  0  0
    6.4934   -0.2392   -3.4983 H   0  0  0  0  0
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    6.9525    1.3634   -1.7529 H   0  0  0  0  0
    5.4304    1.7791   -2.5164 H   0  0  0  0  0
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   15.0366   -3.6245    0.5152 H   0  0  0  0  0
   14.7700   -4.4048   -3.6894 H   0  0  0  0  0
   12.3141   -4.7283   -3.4896 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  5 15  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 26 27  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 29 61  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3355952

>  <PubChem CID>
24937215

>  <Formula>
C26H30F2N2O2S

>  <Molecular Weight>
472.595000

>  <IUPAC Name>
2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]acetic acid

>  <XlogP>
3.600

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=C(C2=C(N1CC(=O)O)C=C(C=C2)F)C3CCN(CC3)CCCSC4=CC=C(C=C4)F

>  <Isomeric SMILES>
CCC1=C(C2=C(N1CC(=O)O)C=C(C=C2)F)C3CCN(CC3)CCCSC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C26H30F2N2O2S/c1-2-23-26(22-9-6-20(28)16-24(22)30(23)17-25(31)32)18-10-13-29(14-11-18)12-3-15-33-21-7-4-19(27)5-8-21/h4-9,16,18H,2-3,10-15,17H2,1H3,(H,31,32)

>  <InChI Key>
MPXYNWUUGMMVRW-UHFFFAOYSA-N

