
 CHEMBL3355942

 57 60  0  0  0  0  0  0  0  0999 V2000
    3.0571    0.8336   -4.5800 C   0  0  0  0  0
    3.9779   -0.2320   -4.0036 C   0  0  0  0  0
    3.4092   -0.8324   -2.7525 C   0  0  0  0  0
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    0.5499   -3.3690   -0.1579 C   0  0  0  0  0
    1.0210   -3.2489   -1.4658 C   0  0  0  0  0
    1.9812   -2.2636   -1.7265 C   0  0  0  0  0
    2.5742   -1.9166   -2.9069 N   0  0  0  0  0
    4.2732    0.5276   -0.6212 C   0  0  0  0  0
    5.0279   -0.0111    0.6111 C   0  0  0  0  0
    6.2963   -0.7807    0.2444 C   0  0  0  0  0
    7.2367    0.0504   -0.5224 N   0  0  0  0  0
    6.5721    0.5808   -1.7267 C   0  0  0  0  0
    5.2854    1.3551   -1.4192 C   0  0  0  0  0
    8.4222   -0.7218   -0.9457 C   0  0  0  0  0
    9.3152   -1.2255    0.1982 C   0  0  0  0  0
   10.5266   -1.9533   -0.3883 C   0  0  0  0  0
   11.5984   -2.6109    0.9331 S   0  0  0  0  0
   12.8322   -3.4292   -0.0644 C   0  0  0  0  0
   13.6167   -2.7156   -0.9800 C   0  0  0  0  0
   14.5819   -3.3742   -1.7439 C   0  0  0  0  0
   14.7681   -4.7426   -1.5832 C   0  0  0  0  0
   14.0081   -5.4630   -0.6695 C   0  0  0  0  0
   13.0419   -4.8049    0.0941 C   0  0  0  0  0
   15.6956   -5.3721   -2.3154 F   0  0  0  0  0
    3.4997    1.2641   -5.4846 H   0  0  0  0  0
    2.8868    1.6447   -3.8650 H   0  0  0  0  0
    2.0827    0.4119   -4.8491 H   0  0  0  0  0
    4.9660    0.1950   -3.8517 H   0  0  0  0  0
    4.1189   -1.0193   -4.7554 H   0  0  0  0  0
    2.2929   -0.8752    1.3502 H   0  0  0  0  0
    0.6298   -2.6167    1.8531 H   0  0  0  0  0
   -0.1977   -4.1223    0.0772 H   0  0  0  0  0
    0.6430   -3.8950   -2.2525 H   0  0  0  0  0
    2.3562   -2.3508   -3.7919 H   0  0  0  0  0
    3.5092    1.2288   -0.2553 H   0  0  0  0  0
    4.4069   -0.6516    1.2387 H   0  0  0  0  0
    5.3072    0.8407    1.2485 H   0  0  0  0  0
    6.7621   -1.0904    1.1874 H   0  0  0  0  0
    6.0322   -1.6934   -0.3053 H   0  0  0  0  0
    7.2548    1.2646   -2.2463 H   0  0  0  0  0
    6.3649   -0.2470   -2.4121 H   0  0  0  0  0
    5.5575    2.2384   -0.8240 H   0  0  0  0  0
    4.8437    1.7564   -2.3352 H   0  0  0  0  0
    9.0432   -0.0774   -1.5823 H   0  0  0  0  0
    8.1164   -1.5756   -1.5653 H   0  0  0  0  0
    8.7576   -1.9127    0.8446 H   0  0  0  0  0
    9.6407   -0.3759    0.8117 H   0  0  0  0  0
   11.1015   -1.2655   -1.0155 H   0  0  0  0  0
   10.1930   -2.7893   -1.0129 H   0  0  0  0  0
   13.4928   -1.6422   -1.0973 H   0  0  0  0  0
   15.1939   -2.8282   -2.4560 H   0  0  0  0  0
   14.1754   -6.5291   -0.5549 H   0  0  0  0  0
   12.4534   -5.3729    0.8118 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3355942

>  <PubChem CID>
66906657

>  <Formula>
C24H29FN2S

>  <Molecular Weight>
396.568000

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

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC1=C(C2=CC=CC=C2N1)C3CCN(CC3)CCCSC4=CC=C(C=C4)F

>  <Isomeric SMILES>
CCC1=C(C2=CC=CC=C2N1)C3CCN(CC3)CCCSC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C24H29FN2S/c1-2-22-24(21-6-3-4-7-23(21)26-22)18-12-15-27(16-13-18)14-5-17-28-20-10-8-19(25)9-11-20/h3-4,6-11,18,26H,2,5,12-17H2,1H3

>  <InChI Key>
NMYOEGLWLBKTCW-UHFFFAOYSA-N

