
 CHEMBL3355945

 60 63  0  0  0  0  0  0  0  0999 V2000
    4.3567    4.9476   -0.6462 C   0  0  0  0  0
    4.0702    3.9937    0.5043 C   0  0  0  0  0
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    5.8003   -1.3981   -0.4633 C   0  0  0  0  0
    6.4341   -1.2693   -1.7821 N   0  0  0  0  0
    5.9676   -0.0914   -2.5229 C   0  0  0  0  0
    6.0555    1.2170   -1.7508 C   0  0  0  0  0
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    9.8409   -2.9704   -1.5959 C   0  0  0  0  0
   10.3118   -4.7095   -1.3094 S   0  0  0  0  0
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   12.8461   -4.6161   -2.3924 C   0  0  0  0  0
   16.1529   -3.9371   -1.0662 F   0  0  0  0  0
    4.8628    5.8455   -0.2765 H   0  0  0  0  0
    3.4311    5.2618   -1.1409 H   0  0  0  0  0
    4.9995    4.4822   -1.4010 H   0  0  0  0  0
    3.4393    4.5020    1.2437 H   0  0  0  0  0
    5.0051    3.7522    1.0195 H   0  0  0  0  0
    1.4014    3.4403    0.2486 H   0  0  0  0  0
   -0.5658    1.6156   -0.4140 H   0  0  0  0  0
    1.1078   -2.0141   -2.0257 H   0  0  0  0  0
    3.3405   -1.1462   -1.7315 H   0  0  0  0  0
   -1.2457   -1.9054   -1.6207 H   0  0  0  0  0
   -1.7682   -0.3205   -2.2259 H   0  0  0  0  0
   -1.8598   -0.7038   -0.4842 H   0  0  0  0  0
    5.8459    1.9504    0.1996 H   0  0  0  0  0
    5.0619   -0.2788    1.2278 H   0  0  0  0  0
    6.7376    0.0236    0.8147 H   0  0  0  0  0
    6.2922   -2.1738    0.1347 H   0  0  0  0  0
    4.7966   -1.8008   -0.5930 H   0  0  0  0  0
    6.5264    0.0089   -3.4625 H   0  0  0  0  0
    4.9366   -0.2550   -2.8458 H   0  0  0  0  0
    7.1165    1.4572   -1.5970 H   0  0  0  0  0
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    8.3292   -1.0083   -2.6752 H   0  0  0  0  0
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   14.5648   -3.7687    0.9822 H   0  0  0  0  0
   14.8369   -4.5190   -3.2284 H   0  0  0  0  0
   12.3785   -4.8593   -3.3431 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 13  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 35  1  0  0  0
  8  9  2  0  0  0
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  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 37  1  0  0  0
 11 38  1  0  0  0
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 12 41  1  0  0  0
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 28 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3355945

>  <PubChem CID>
118721195

>  <Formula>
C25H31FN2S

>  <Molecular Weight>
410.595000

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

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C25H31FN2S/c1-3-23-25(22-10-5-18(2)17-24(22)27-23)19-11-14-28(15-12-19)13-4-16-29-21-8-6-20(26)7-9-21/h5-10,17,19,27H,3-4,11-16H2,1-2H3

>  <InChI Key>
TVSACSZJCZUBIY-UHFFFAOYSA-N

