
 CHEMBL136789

 49 51  0  0  0  0  0  0  0  0999 V2000
    1.4887   -0.8466   -2.0584 C   0  0  0  0  0
    0.9243    0.4562   -0.9288 S   0  0  0  0  0
    2.2326    1.6623   -1.0700 C   0  0  0  0  0
    1.8868    3.0158   -0.9890 C   0  0  0  0  0
    2.8647    4.0161   -1.0607 C   0  0  0  0  0
    4.2110    3.6721   -1.2141 C   0  0  0  0  0
    4.5631    2.3191   -1.2867 C   0  0  0  0  0
    3.5812    1.3213   -1.2071 C   0  0  0  0  0
    5.2962    4.6964   -1.3094 C   0  0  0  0  0
    6.4254    4.3393   -1.6367 O   0  0  0  0  0
    4.9495    6.1503   -1.0049 C   0  0  0  0  0
    6.1568    7.1092   -1.0798 C   0  0  0  0  0
    5.6868    8.5755   -1.0715 C   0  0  0  0  0
    5.2581    9.0526    0.3224 C   0  0  0  0  0
    6.2751    8.8487    1.3636 N   0  0  0  0  0
    6.6853    7.4371    1.4013 C   0  0  0  0  0
    7.1740    6.8932    0.0549 C   0  0  0  0  0
    7.3993    9.7884    1.2058 C   0  0  0  0  0
    8.3699    9.7988    2.3691 C   0  0  0  0  0
    9.5855    9.1008    2.2892 C   0  0  0  0  0
   10.4808    9.1082    3.3599 C   0  0  0  0  0
   10.1760    9.8191    4.5178 C   0  0  0  0  0
    8.9712   10.5162    4.6111 C   0  0  0  0  0
    8.0684   10.4993    3.5453 C   0  0  0  0  0
    0.6978   -1.5948   -2.1552 H   0  0  0  0  0
    2.3776   -1.3460   -1.6668 H   0  0  0  0  0
    1.6992   -0.4361   -3.0488 H   0  0  0  0  0
    0.8451    3.3069   -0.8695 H   0  0  0  0  0
    2.5412    5.0509   -0.9993 H   0  0  0  0  0
    5.6056    2.0271   -1.3949 H   0  0  0  0  0
    3.9005    0.2836   -1.2379 H   0  0  0  0  0
    4.4813    6.1963   -0.0167 H   0  0  0  0  0
    4.2164    6.4640   -1.7558 H   0  0  0  0  0
    6.6687    6.9270   -2.0340 H   0  0  0  0  0
    4.8562    8.7128   -1.7746 H   0  0  0  0  0
    6.5001    9.2117   -1.4410 H   0  0  0  0  0
    4.9708   10.1104    0.2754 H   0  0  0  0  0
    4.3436    8.5231    0.6204 H   0  0  0  0  0
    7.4501    7.2659    2.1667 H   0  0  0  0  0
    5.8283    6.8398    1.7401 H   0  0  0  0  0
    8.1133    7.3881   -0.2189 H   0  0  0  0  0
    7.4197    5.8327    0.1665 H   0  0  0  0  0
    7.0040   10.8101    1.1220 H   0  0  0  0  0
    7.9549    9.6189    0.2754 H   0  0  0  0  0
    9.8353    8.5389    1.3925 H   0  0  0  0  0
   11.4138    8.5569    3.2890 H   0  0  0  0  0
   10.8741    9.8275    5.3501 H   0  0  0  0  0
    8.7329   11.0694    5.5153 H   0  0  0  0  0
    7.1275   11.0365    3.6329 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  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 28  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8 31  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
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 18 44  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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 24 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL136789

>  <PubChem CID>
10020103

>  <Formula>
C21H25NOS

>  <Molecular Weight>
339.497000

>  <IUPAC Name>
2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanone

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CSC1=CC=C(C=C1)C(=O)CC2CCN(CC2)CC3=CC=CC=C3

>  <Isomeric SMILES>
CSC1=CC=C(C=C1)C(=O)CC2CCN(CC2)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C21H25NOS/c1-24-20-9-7-19(8-10-20)21(23)15-17-11-13-22(14-12-17)16-18-5-3-2-4-6-18/h2-10,17H,11-16H2,1H3

>  <InChI Key>
CQTIFTMVBRSADW-UHFFFAOYSA-N

