
 CHEMBL3355948

 61 64  0  0  0  0  0  0  0  0999 V2000
    4.6296    4.8958   -0.5824 C   0  0  0  0  0
    4.2390    3.9727    0.5620 C   0  0  0  0  0
    3.4786    2.7808    0.0667 C   0  0  0  0  0
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    2.1096    2.7994    0.0690 N   0  0  0  0  0
    0.2647    1.2489   -0.6170 C   0  0  0  0  0
    0.0079   -0.0083   -1.1786 C   0  0  0  0  0
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   -1.3774   -0.5133   -1.3875 C   0  0  0  0  0
   -1.6192   -1.7070   -1.5115 O   0  0  0  0  0
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    5.3640    1.1364   -0.5478 C   0  0  0  0  0
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    5.7555   -1.4132   -0.4624 C   0  0  0  0  0
    6.3756   -1.3817   -1.7924 N   0  0  0  0  0
    5.8391   -0.2939   -2.6169 C   0  0  0  0  0
    5.9145    1.0854   -1.9749 C   0  0  0  0  0
    7.8437   -1.4060   -1.7608 C   0  0  0  0  0
    8.3588   -2.8249   -1.4737 C   0  0  0  0  0
    9.8801   -2.8882   -1.5795 C   0  0  0  0  0
   10.4473   -4.5936   -1.2605 S   0  0  0  0  0
   12.1940   -4.3505   -1.4967 C   0  0  0  0  0
   13.0109   -4.0366   -0.4049 C   0  0  0  0  0
   14.3823   -3.8505   -0.5877 C   0  0  0  0  0
   14.9285   -3.9850   -1.8590 C   0  0  0  0  0
   14.1303   -4.3056   -2.9511 C   0  0  0  0  0
   12.7586   -4.4918   -2.7696 C   0  0  0  0  0
   16.2441   -3.8057   -2.0336 F   0  0  0  0  0
    5.1698    5.7674   -0.1997 H   0  0  0  0  0
    3.7453    5.2547   -1.1206 H   0  0  0  0  0
    5.2761    4.3848   -1.3037 H   0  0  0  0  0
    3.6282    4.5325    1.2811 H   0  0  0  0  0
    5.1347    3.6553    1.1065 H   0  0  0  0  0
    1.5432    3.5691    0.3972 H   0  0  0  0  0
   -0.5361    1.9028   -0.2920 H   0  0  0  0  0
    0.8706   -1.8173   -1.9728 H   0  0  0  0  0
    3.1731   -1.1084   -1.6740 H   0  0  0  0  0
   -2.2057    1.3932   -1.6283 H   0  0  0  0  0
   -3.2947    0.0517   -1.7222 H   0  0  0  0  0
    5.9138    1.9664   -0.0809 H   0  0  0  0  0
    5.1324   -0.1654    1.1846 H   0  0  0  0  0
    6.7841    0.0810    0.6602 H   0  0  0  0  0
    6.2274   -2.1738    0.1699 H   0  0  0  0  0
    4.7298   -1.7714   -0.5618 H   0  0  0  0  0
    6.3547   -0.2680   -3.5857 H   0  0  0  0  0
    4.8025   -0.5208   -2.8774 H   0  0  0  0  0
    6.9710    1.3862   -1.9456 H   0  0  0  0  0
    5.4098    1.8195   -2.6149 H   0  0  0  0  0
    8.2495   -0.6910   -1.0356 H   0  0  0  0  0
    8.2381   -1.1129   -2.7424 H   0  0  0  0  0
    7.9087   -3.5212   -2.1941 H   0  0  0  0  0
    8.0509   -3.1461   -0.4721 H   0  0  0  0  0
   10.3393   -2.2147   -0.8481 H   0  0  0  0  0
   10.2041   -2.5844   -2.5805 H   0  0  0  0  0
   12.5866   -3.9400    0.5917 H   0  0  0  0  0
   15.0255   -3.6069    0.2517 H   0  0  0  0  0
   14.5795   -4.4130   -3.9331 H   0  0  0  0  0
   12.1372   -4.7516   -3.6235 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 15  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 37  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 40  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
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 14 42  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
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 21 22  1  0  0  0
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 23 57  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3355948

>  <PubChem CID>
118721198

>  <Formula>
C25H30FN3OS

>  <Molecular Weight>
439.593000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C25H30FN3OS/c1-2-22-24(21-9-4-18(25(27)30)16-23(21)28-22)17-10-13-29(14-11-17)12-3-15-31-20-7-5-19(26)6-8-20/h4-9,16-17,28H,2-3,10-15H2,1H3,(H2,27,30)

>  <InChI Key>
HACDQWKCIZHKJO-UHFFFAOYSA-N

