
 CHEMBL337148

 50 52  0  0  0  0  0  0  0  0999 V2000
    8.2521    8.2300    8.8947 C   0  0  0  0  0
    6.5601    7.5872    8.9454 S   0  0  0  0  0
    5.6437    8.7560    9.1627 O   0  0  0  0  0
    6.4033    7.1564    7.1949 C   0  0  0  0  0
    5.4372    7.7755    6.3940 C   0  0  0  0  0
    5.3029    7.4350    5.0428 C   0  0  0  0  0
    6.1444    6.4731    4.4761 C   0  0  0  0  0
    7.0938    5.8328    5.2856 C   0  0  0  0  0
    7.2195    6.1683    6.6373 C   0  0  0  0  0
    6.0757    6.0832    3.0368 C   0  0  0  0  0
    6.5673    5.0093    2.6902 O   0  0  0  0  0
    5.4251    7.0185    2.0286 C   0  0  0  0  0
    6.3035    7.1927    0.7729 C   0  0  0  0  0
    5.5240    7.8813   -0.3596 C   0  0  0  0  0
    5.3502    9.3876   -0.1324 C   0  0  0  0  0
    6.6065   10.1030    0.1336 N   0  0  0  0  0
    7.3295    9.4832    1.2530 C   0  0  0  0  0
    7.5892    7.9841    1.0723 C   0  0  0  0  0
    7.4192   10.2363   -1.0896 C   0  0  0  0  0
    8.6380   11.1202   -0.9216 C   0  0  0  0  0
    8.4968   12.4812   -0.6148 C   0  0  0  0  0
    9.6218   13.2920   -0.4571 C   0  0  0  0  0
   10.8983   12.7512   -0.6032 C   0  0  0  0  0
   11.0517   11.3999   -0.9073 C   0  0  0  0  0
    9.9280   10.5879   -1.0670 C   0  0  0  0  0
    8.9544    7.4105    8.7253 H   0  0  0  0  0
    8.4741    8.6925    9.8596 H   0  0  0  0  0
    8.3485    8.9796    8.1054 H   0  0  0  0  0
    4.7749    8.5276    6.8203 H   0  0  0  0  0
    4.5227    7.9258    4.4694 H   0  0  0  0  0
    7.7426    5.0656    4.8650 H   0  0  0  0  0
    7.9568    5.6453    7.2411 H   0  0  0  0  0
    5.2127    7.9943    2.4670 H   0  0  0  0  0
    4.4625    6.5665    1.7613 H   0  0  0  0  0
    6.5954    6.1958    0.4173 H   0  0  0  0  0
    4.5392    7.4138   -0.4799 H   0  0  0  0  0
    6.0536    7.7146   -1.3062 H   0  0  0  0  0
    4.8371    9.8309   -0.9948 H   0  0  0  0  0
    4.6729    9.5492    0.7155 H   0  0  0  0  0
    8.2770    9.9980    1.4482 H   0  0  0  0  0
    6.7434    9.6425    2.1671 H   0  0  0  0  0
    8.2988    7.8343    0.2490 H   0  0  0  0  0
    8.0847    7.5931    1.9682 H   0  0  0  0  0
    6.8112   10.6956   -1.8810 H   0  0  0  0  0
    7.7260    9.2591   -1.4805 H   0  0  0  0  0
    7.5040   12.9075   -0.4878 H   0  0  0  0  0
    9.5013   14.3446   -0.2159 H   0  0  0  0  0
   11.7737   13.3827   -0.4775 H   0  0  0  0  0
   12.0467   10.9772   -1.0181 H   0  0  0  0  0
   10.0646    9.5343   -1.2994 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 32  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL337148

>  <PubChem CID>
10021122

>  <Formula>
C21H25NO2S

>  <Molecular Weight>
355.496000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C21H25NO2S/c1-25(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>
FDANJYRCEXIYKH-UHFFFAOYSA-N

