
 CHEMBL3355947

 61 64  0  0  0  0  0  0  0  0999 V2000
    4.5368    4.9181   -0.4833 C   0  0  0  0  0
    4.1616    3.9676    0.6440 C   0  0  0  0  0
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   -1.1922   -0.5075   -1.3844 O   0  0  0  0  0
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    8.3184   -2.8777   -1.5435 C   0  0  0  0  0
    9.8369   -3.0087   -1.5735 C   0  0  0  0  0
   10.3074   -4.7596   -1.3686 S   0  0  0  0  0
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   14.1578   -4.4610   -2.6201 C   0  0  0  0  0
   12.7726   -4.6309   -2.6026 C   0  0  0  0  0
   16.1634   -4.0603   -1.4474 F   0  0  0  0  0
    5.0404    5.8031   -0.0825 H   0  0  0  0  0
    3.6486    5.2528   -1.0304 H   0  0  0  0  0
    5.2110    4.4385   -1.2009 H   0  0  0  0  0
    3.5154    4.4946    1.3569 H   0  0  0  0  0
    5.0590    3.6812    1.2018 H   0  0  0  0  0
    1.4847    3.4853    0.3655 H   0  0  0  0  0
   -0.5226    1.7419   -0.4059 H   0  0  0  0  0
    1.0867   -1.8784   -2.0963 H   0  0  0  0  0
    3.3234   -1.0906   -1.7378 H   0  0  0  0  0
   -2.5179   -2.0626   -1.4012 H   0  0  0  0  0
   -0.9767   -2.4398   -0.6207 H   0  0  0  0  0
   -1.0966   -2.3167   -2.4177 H   0  0  0  0  0
    5.9131    1.9590    0.1528 H   0  0  0  0  0
    5.1220   -0.2381    1.2550 H   0  0  0  0  0
    6.7905    0.0281    0.7924 H   0  0  0  0  0
    6.2614   -2.1863    0.1702 H   0  0  0  0  0
    4.7737   -1.7669   -0.5592 H   0  0  0  0  0
    6.5236   -0.0711   -3.4643 H   0  0  0  0  0
    4.9355   -0.3183   -2.8440 H   0  0  0  0  0
    7.1153    1.4366   -1.6668 H   0  0  0  0  0
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    8.3145   -0.7905   -0.9011 H   0  0  0  0  0
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   12.2385   -4.2880    0.7495 H   0  0  0  0  0
   14.7040   -3.9850    0.6993 H   0  0  0  0  0
   14.7103   -4.5121   -3.5524 H   0  0  0  0  0
   12.2444   -4.8186   -3.5342 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 39  1  0  0  0
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 23 24  1  0  0  0
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 28 29  2  0  0  0
 28 60  1  0  0  0
 29 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3355947

>  <PubChem CID>
118721197

>  <Formula>
C25H31FN2OS

>  <Molecular Weight>
426.594000

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

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

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

>  <InChI Key>
LQECSCQKFZFLPJ-UHFFFAOYSA-N

