
 CHEMBL545549

 45 47  0  0  0  0  0  0  0  0999 V2000
    7.4811    3.4329   -6.5170 C   0  0  0  0  0
    6.7908    2.1213   -5.4722 S   0  0  0  0  0
    6.4314    3.0764   -4.0117 C   0  0  0  0  0
    7.0617    2.7581   -2.8079 C   0  0  0  0  0
    6.8194    3.5252   -1.6652 C   0  0  0  0  0
    5.9501    4.6167   -1.7121 C   0  0  0  0  0
    5.2795    4.9027   -2.9003 C   0  0  0  0  0
    5.5212    4.1357   -4.0453 C   0  0  0  0  0
    5.8419    5.3131   -0.5416 O   0  0  0  0  0
    5.3399    6.6517   -0.5930 C   0  0  0  0  0
    6.3571    7.6376   -1.2073 C   0  0  0  0  0
    5.7757    9.0552   -1.2906 C   0  0  0  0  0
    5.7359    9.7523    0.0732 C   0  0  0  0  0
    7.0290    9.7703    0.7715 N   0  0  0  0  0
    7.5800    8.4121    0.8897 C   0  0  0  0  0
    7.6888    7.6627   -0.4404 C   0  0  0  0  0
    7.9525   10.7384    0.1668 C   0  0  0  0  0
    9.1542   10.9593    1.0397 C   0  0  0  0  0
   10.5111   10.4381    0.6311 C   0  0  0  0  0
   10.2355   11.9140    0.5963 C   0  0  0  0  0
    7.8489    2.9943   -7.4487 H   0  0  0  0  0
    8.3170    3.9259   -6.0118 H   0  0  0  0  0
    6.7184    4.1764   -6.7646 H   0  0  0  0  0
    7.7558    1.9235   -2.7500 H   0  0  0  0  0
    7.3281    3.2803   -0.7358 H   0  0  0  0  0
    4.5641    5.7135   -2.9750 H   0  0  0  0  0
    4.9880    4.3757   -4.9618 H   0  0  0  0  0
    5.1263    6.9286    0.4448 H   0  0  0  0  0
    4.3701    6.6897   -1.1020 H   0  0  0  0  0
    6.5812    7.3054   -2.2281 H   0  0  0  0  0
    4.7664    9.0261   -1.7185 H   0  0  0  0  0
    6.3830    9.6482   -1.9861 H   0  0  0  0  0
    5.3554   10.7740   -0.0502 H   0  0  0  0  0
    5.0008    9.2526    0.7161 H   0  0  0  0  0
    8.5585    8.4254    1.3826 H   0  0  0  0  0
    6.9375    7.8423    1.5730 H   0  0  0  0  0
    8.4508    8.1431   -1.0667 H   0  0  0  0  0
    8.0500    6.6445   -0.2565 H   0  0  0  0  0
    7.4458   11.7083    0.0833 H   0  0  0  0  0
    8.2522   10.4513   -0.8475 H   0  0  0  0  0
    8.9004   10.9799    2.0944 H   0  0  0  0  0
   10.6073    9.9190   -0.3159 H   0  0  0  0  0
   11.1612   10.0581    1.4110 H   0  0  0  0  0
   10.7002   12.5349    1.3540 H   0  0  0  0  0
   10.1401   12.3932   -0.3710 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 26  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
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 13 14  1  0  0  0
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 14 15  1  0  0  0
 14 17  1  0  0  0
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 15 35  1  0  0  0
 15 36  1  0  0  0
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 16 38  1  0  0  0
 17 18  1  0  0  0
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 18 20  1  0  0  0
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 19 43  1  0  0  0
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 20 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL545549

>  <PubChem CID>
10381813

>  <Formula>
C17H25NOS

>  <Molecular Weight>
291.453000

>  <IUPAC Name>
1-(cyclopropylmethyl)-4-[(4-methylsulfanylphenoxy)methyl]piperidine

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CSC1=CC=C(C=C1)OCC2CCN(CC2)CC3CC3

>  <Isomeric SMILES>
CSC1=CC=C(C=C1)OCC2CCN(CC2)CC3CC3

>  <InChI Std. ID>
InChI=1S/C17H25NOS/c1-20-17-6-4-16(5-7-17)19-13-15-8-10-18(11-9-15)12-14-2-3-14/h4-7,14-15H,2-3,8-13H2,1H3

>  <InChI Key>
CRYRDINSHOZUNA-UHFFFAOYSA-N

