
 CHEMBL545549

 47 48  0  0  0  0  0  0  0  0999 V2000
    3.4143   -0.1034    0.5318 C   0  0  0  0  0
    2.3019    1.0337    1.4188 S   0  0  0  0  0
    3.0573    2.4885    0.6952 C   0  0  0  0  0
    2.5514    3.0215   -0.4948 C   0  0  0  0  0
    3.1559    4.1405   -1.0742 C   0  0  0  0  0
    4.2756    4.7331   -0.4764 C   0  0  0  0  0
    4.7738    4.1976    0.7307 C   0  0  0  0  0
    4.1624    3.0831    1.3114 C   0  0  0  0  0
    4.8533    5.7987   -1.0925 O   0  0  0  0  0
    6.0742    6.3462   -0.7441 C   0  0  0  0  0
    6.4347    7.4917   -1.7153 C   0  0  0  0  0
    5.4559    8.6764   -1.6307 C   0  0  0  0  0
    5.5945    9.4183   -0.2907 C   0  0  0  0  0
    6.9850    9.8970   -0.0915 N   0  0  0  0  0
    7.9511    8.7752   -0.1386 C   0  0  0  0  0
    7.8568    8.0280   -1.4752 C   0  0  0  0  0
    7.1310   10.6065    1.1970 C   0  0  0  0  0
    6.2757   11.8839    1.2394 C   0  0  0  0  0
    4.9899   11.8700    2.0494 C   0  0  0  0  0
    6.2627   12.4876    2.6320 C   0  0  0  0  0
    1.5111   -3.0259   -2.1899 Cl  0  0  0  0  0
    3.1369   -1.1448    0.7918 H   0  0  0  0  0
    4.4663    0.0589    0.8479 H   0  0  0  0  0
    3.2956    0.0150   -0.5660 H   0  0  0  0  0
    1.6968    2.5631   -0.9762 H   0  0  0  0  0
    2.7629    4.5399   -2.0004 H   0  0  0  0  0
    5.6326    4.6312    1.2244 H   0  0  0  0  0
    4.5544    2.6760    2.2343 H   0  0  0  0  0
    6.8510    5.5551   -0.8313 H   0  0  0  0  0
    6.0469    6.6936    0.3073 H   0  0  0  0  0
    6.3971    7.0619   -2.7411 H   0  0  0  0  0
    4.4093    8.3342   -1.7802 H   0  0  0  0  0
    5.6955    9.3946   -2.4465 H   0  0  0  0  0
    4.8953   10.2805   -0.3268 H   0  0  0  0  0
    5.2786    8.7678    0.5526 H   0  0  0  0  0
    8.9882    9.1665   -0.0448 H   0  0  0  0  0
    7.7824    8.0742    0.7079 H   0  0  0  0  0
    8.1135    8.7420   -2.2891 H   0  0  0  0  0
    8.5952    7.1977   -1.5087 H   0  0  0  0  0
    8.1890   10.9293    1.3203 H   0  0  0  0  0
    6.8920    9.9222    2.0442 H   0  0  0  0  0
    6.4798   12.7056    0.5197 H   0  0  0  0  0
    4.7478   10.8082    2.2717 H   0  0  0  0  0
    4.2852   12.4943    1.4605 H   0  0  0  0  0
    6.0088   13.5609    2.7596 H   0  0  0  0  0
    6.4762   11.8656    3.5282 H   0  0  0  0  0
    1.5657   -2.2746   -1.0395 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  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 25  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
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 19 20  1  0  0  0
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 20 46  1  0  0  0
 21 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL545549

>  <PubChem CID>
10381812

>  <Formula>
C17H26ClNOS

>  <Molecular Weight>
327.911000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C17H25NOS.ClH/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;1H

>  <InChI Key>
GMDTXMJSJXCQHN-UHFFFAOYSA-N

