
 CHEMBL3355961

 75 79  0  0  0  0  0  0  0  0999 V2000
    2.3797   -0.7665    1.0895 C   0  0  0  0  0
    2.3731    0.0018   -0.2268 C   0  0  0  0  0
    2.6770    1.4698   -0.0455 C   0  0  0  0  0
    3.9312    2.0538    0.1846 C   0  0  0  0  0
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    2.3988    3.7155   -0.1953 C   0  0  0  0  0
    1.7346    2.4855   -0.2304 N   0  0  0  0  0
    0.3131    2.3599   -0.4297 C   0  0  0  0  0
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    8.8223    1.2721    1.4735 C   0  0  0  0  0
   10.2289    1.7140    1.0439 C   0  0  0  0  0
   11.2768    0.6801    1.4455 C   0  0  0  0  0
   12.9333    1.2709    0.9584 S   0  0  0  0  0
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   14.2621   -1.1456    0.8881 C   0  0  0  0  0
   15.0381   -2.1674    1.4378 C   0  0  0  0  0
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   15.1275   -0.9712    3.5397 C   0  0  0  0  0
   14.3514    0.0513    2.9911 C   0  0  0  0  0
   16.2073   -3.0517    3.2843 F   0  0  0  0  0
    3.3844   -0.8213    1.5189 H   0  0  0  0  0
    2.0357   -1.7928    0.9261 H   0  0  0  0  0
    1.7340   -0.3056    1.8426 H   0  0  0  0  0
    1.4238   -0.1557   -0.7463 H   0  0  0  0  0
    3.1216   -0.4367   -0.8987 H   0  0  0  0  0
    0.0309    0.6864    0.9224 H   0  0  0  0  0
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   -3.8365    6.4472    0.2905 H   0  0  0  0  0
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   -2.3878    6.8792   -0.6036 H   0  0  0  0  0
    0.8762    5.2455   -0.6034 H   0  0  0  0  0
    4.7582    6.7585    0.2727 H   0  0  0  0  0
    5.6158    4.4961    0.5870 H   0  0  0  0  0
    4.9377    0.2187    0.1947 H   0  0  0  0  0
    5.9447    1.8445   -1.5668 H   0  0  0  0  0
    6.8447    0.5568   -0.7960 H   0  0  0  0  0
    8.2885    2.4029   -0.8209 H   0  0  0  0  0
    7.0971    3.5190   -0.3070 H   0  0  0  0  0
    7.0819    2.1702    3.2077 H   0  0  0  0  0
    6.2354    3.2874    2.2023 H   0  0  0  0  0
    6.1619    0.2532    2.0494 H   0  0  0  0  0
    4.8535    1.3061    2.5504 H   0  0  0  0  0
    8.5267    0.3512    0.9568 H   0  0  0  0  0
    8.8707    1.0293    2.5428 H   0  0  0  0  0
   10.4616    2.6765    1.5192 H   0  0  0  0  0
   10.2627    1.8684   -0.0409 H   0  0  0  0  0
   11.0770   -0.2774    0.9530 H   0  0  0  0  0
   11.2559    0.5225    2.5292 H   0  0  0  0  0
   13.9394   -1.2176   -0.1478 H   0  0  0  0  0
   15.3176   -3.0317    0.8442 H   0  0  0  0  0
   15.4760   -0.9137    4.5658 H   0  0  0  0  0
   14.0989    0.9158    3.6008 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
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  1 43  1  0  0  0
  2  3  1  0  0  0
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  3  7  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
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  5  6  2  0  0  0
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 39 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3355961

>  <PubChem CID>
25024850

>  <Formula>
C32H35F2N3O2S

>  <Molecular Weight>
563.708000

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

>  <XlogP>
7.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC1=C(C2=C(N1C3=CC=CC(=N3)C(=O)OCC)C=C(C=C2)F)C4CCN(CC4)CCCSC5=CC=C(C=C5)F

>  <Isomeric SMILES>
CCC1=C(C2=C(N1C3=CC=CC(=N3)C(=O)OCC)C=C(C=C2)F)C4CCN(CC4)CCCSC5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C32H35F2N3O2S/c1-3-28-31(22-15-18-36(19-16-22)17-6-20-40-25-12-9-23(33)10-13-25)26-14-11-24(34)21-29(26)37(28)30-8-5-7-27(35-30)32(38)39-4-2/h5,7-14,21-22H,3-4,6,15-20H2,1-2H3

>  <InChI Key>
MFNWFHKBFKEKAN-UHFFFAOYSA-N

