
 CHEMBL3355936

 61 64  0  0  0  0  0  0  0  0999 V2000
    4.2667    3.9805    2.0414 C   0  0  0  0  0
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   16.0455   -3.6260   -0.6541 O   0  0  0  0  0
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    4.7888    4.8835    2.3734 H   0  0  0  0  0
    4.8603    3.1123    2.3463 H   0  0  0  0  0
    3.3065    3.9322    2.5663 H   0  0  0  0  0
    5.0386    4.1049    0.0342 H   0  0  0  0  0
    3.5009    4.9128    0.2653 H   0  0  0  0  0
    1.3859    3.5629    0.2592 H   0  0  0  0  0
   -0.6499    1.8364   -0.5269 H   0  0  0  0  0
    0.8840   -1.8398   -2.1009 H   0  0  0  0  0
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    4.9687   -0.2308    1.2357 H   0  0  0  0  0
    6.6439    0.0397    0.8012 H   0  0  0  0  0
    6.1435   -2.1693    0.1633 H   0  0  0  0  0
    4.6579   -1.7643   -0.5777 H   0  0  0  0  0
    6.4031   -0.0522   -3.4715 H   0  0  0  0  0
    4.8159   -0.2983   -2.8403 H   0  0  0  0  0
    7.0068    1.4439   -1.6548 H   0  0  0  0  0
    5.5200    1.9996   -2.4018 H   0  0  0  0  0
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   17.7490   -2.8145   -1.4357 H   0  0  0  0  0
   16.2682   -2.3206   -2.2674 H   0  0  0  0  0
   16.9493   -3.9772   -2.4992 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
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  8 37  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3355936

>  <PubChem CID>
118721187

>  <Formula>
C25H31FN2OS

>  <Molecular Weight>
426.594000

>  <IUPAC Name>
2-ethyl-6-fluoro-3-[1-[3-(4-methoxyphenyl)sulfanylpropyl]piperidin-4-yl]-1H-indole

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=C(C2=C(N1)C=C(C=C2)F)C3CCN(CC3)CCCSC4=CC=C(C=C4)OC

>  <Isomeric SMILES>
CCC1=C(C2=C(N1)C=C(C=C2)F)C3CCN(CC3)CCCSC4=CC=C(C=C4)OC

>  <InChI Std. ID>
InChI=1S/C25H31FN2OS/c1-3-23-25(22-10-5-19(26)17-24(22)27-23)18-11-14-28(15-12-18)13-4-16-30-21-8-6-20(29-2)7-9-21/h5-10,17-18,27H,3-4,11-16H2,1-2H3

>  <InChI Key>
VGSYCJKOMDSIPP-UHFFFAOYSA-N

