
 CHEMBL3355957

 69 72  0  0  0  0  0  0  0  0999 V2000
    4.7792    4.5871   -0.8337 C   0  0  0  0  0
    4.2006    3.7878    0.3230 C   0  0  0  0  0
    3.4120    2.5952   -0.1542 C   0  0  0  0  0
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   15.0285   -4.0982   -2.3475 C   0  0  0  0  0
   14.0963   -4.3271   -3.3530 C   0  0  0  0  0
   12.7530   -4.5070   -3.0174 C   0  0  0  0  0
   16.3170   -3.9264   -2.6693 F   0  0  0  0  0
    5.3357    5.4501   -0.4542 H   0  0  0  0  0
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    5.4660    3.9822   -1.4344 H   0  0  0  0  0
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    5.0149    3.4522    0.9756 H   0  0  0  0  0
    1.6037    4.4287    0.6636 H   0  0  0  0  0
    0.2819    3.3062    0.5451 H   0  0  0  0  0
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    1.0413   -2.2639   -1.9151 H   0  0  0  0  0
    3.3121   -1.4525   -1.5183 H   0  0  0  0  0
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    5.0759   -0.3138    1.2187 H   0  0  0  0  0
    6.7437   -0.0084    0.7837 H   0  0  0  0  0
    6.3887   -2.2844    0.3416 H   0  0  0  0  0
    4.8736   -2.0395   -0.4213 H   0  0  0  0  0
    6.4538   -0.5543   -3.4965 H   0  0  0  0  0
    4.9046   -0.8216   -2.7859 H   0  0  0  0  0
    7.0192    1.1683   -1.8839 H   0  0  0  0  0
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    8.3374   -0.8406   -0.8663 H   0  0  0  0  0
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   10.5132   -2.3254   -0.7883 H   0  0  0  0  0
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   13.0038   -4.1987    0.3699 H   0  0  0  0  0
   15.3899   -3.8755   -0.2435 H   0  0  0  0  0
   14.4204   -4.3696   -4.3879 H   0  0  0  0  0
   12.0272   -4.6968   -3.8048 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
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 31 32  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3355957

>  <PubChem CID>
24937092

>  <Formula>
C28H34F2N2O2S

>  <Molecular Weight>
500.649000

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

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C28H34F2N2O2S/c1-3-25-28(24-11-8-22(30)18-26(24)32(25)19-27(33)34-4-2)20-12-15-31(16-13-20)14-5-17-35-23-9-6-21(29)7-10-23/h6-11,18,20H,3-5,12-17,19H2,1-2H3

>  <InChI Key>
MAFSPAYMPQWVRE-UHFFFAOYSA-N

