
 CHEMBL602105

 55 56  0  0  0  0  0  0  0  0999 V2000
    3.6218    3.8794    3.3442 C   0  0  0  0  0
    3.3875    2.7939    2.2987 C   0  0  0  0  0
    4.0225    1.4195    2.6290 C   0  0  0  0  0
    3.4186    0.8468    3.9285 C   0  0  0  0  0
    3.7001    0.4276    1.4940 C   0  0  0  0  0
    5.5591    1.5356    2.7904 C   0  0  0  0  0
    6.0989    1.2570    3.8591 O   0  0  0  0  0
    6.2222    1.9760    1.6556 N   0  0  0  0  0
    7.6121    2.1748    1.4981 C   0  0  0  0  0
    8.0712    2.5725    0.2423 C   0  0  0  0  0
    9.4463    2.7844    0.0121 C   0  0  0  0  0
   10.3994    2.5452    1.0220 C   0  0  0  0  0
    9.9220    2.2149    2.3093 C   0  0  0  0  0
    8.5428    2.0228    2.5236 C   0  0  0  0  0
   10.8479    2.0583    3.4903 C   0  0  0  0  0
   11.8824    2.6666    0.7856 C   0  0  0  0  0
    9.8543    3.4688   -1.5888 S   0  0  0  0  0
   11.2276    3.9291   -1.6054 O   0  0  0  0  0
    9.3601    2.5477   -2.5922 O   0  0  0  0  0
    8.8869    4.9054   -1.6585 N   0  0  0  0  0
    9.0505    5.5811   -2.9886 C   0  0  0  0  0
    8.1242    6.7878   -3.1011 C   0  0  0  0  0
    8.3332    7.7616   -1.9482 C   0  0  0  0  0
    8.1822    7.0351   -0.6190 C   0  0  0  0  0
    9.1484    5.8589   -0.5368 C   0  0  0  0  0
    3.1597    4.8161    3.0157 H   0  0  0  0  0
    4.6887    4.0702    3.4939 H   0  0  0  0  0
    3.1761    3.6167    4.3075 H   0  0  0  0  0
    3.7631    3.1644    1.3368 H   0  0  0  0  0
    2.3039    2.6705    2.1720 H   0  0  0  0  0
    3.6807    1.4507    4.8044 H   0  0  0  0  0
    3.7918   -0.1660    4.1210 H   0  0  0  0  0
    2.3262    0.7943    3.8706 H   0  0  0  0  0
    4.0042    0.8089    0.5134 H   0  0  0  0  0
    2.6245    0.2234    1.4425 H   0  0  0  0  0
    4.2174   -0.5267    1.6467 H   0  0  0  0  0
    5.6622    2.1425    0.8298 H   0  0  0  0  0
    7.3688    2.7386   -0.5722 H   0  0  0  0  0
    8.2214    1.7546    3.5266 H   0  0  0  0  0
   10.2916    1.9466    4.4279 H   0  0  0  0  0
   11.4763    2.9480    3.5981 H   0  0  0  0  0
   11.4758    1.1712    3.3692 H   0  0  0  0  0
   12.4599    2.0659    1.4948 H   0  0  0  0  0
   12.1998    3.7094    0.8831 H   0  0  0  0  0
   12.1626    2.2689   -0.1930 H   0  0  0  0  0
    8.8032    4.8781   -3.7917 H   0  0  0  0  0
   10.0913    5.9012   -3.1173 H   0  0  0  0  0
    8.3036    7.3015   -4.0534 H   0  0  0  0  0
    7.0799    6.4511   -3.1077 H   0  0  0  0  0
    9.3342    8.2065   -2.0140 H   0  0  0  0  0
    7.6102    8.5829   -2.0131 H   0  0  0  0  0
    8.3703    7.7290    0.2085 H   0  0  0  0  0
    7.1504    6.6768   -0.5133 H   0  0  0  0  0
   10.1856    6.2130   -0.5695 H   0  0  0  0  0
    8.9843    5.3649    0.4259 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
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  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  6  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
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 14 39  1  0  0  0
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 15 42  1  0  0  0
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 17 20  1  0  0  0
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 20 25  1  0  0  0
 20 21  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL602105

>  <PubChem CID>
46224662

>  <Formula>
C19H30N2O3S

>  <Molecular Weight>
366.520000

>  <IUPAC Name>
N-(3,4-dimethyl-5-piperidin-1-ylsulfonylphenyl)-2,2-dimethylbutanamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC(C)(C)C(=O)NC1=CC(=C(C(=C1)C)C)S(=O)(=O)N2CCCCC2

>  <Isomeric SMILES>
CCC(C)(C)C(=O)NC1=CC(=C(C(=C1)C)C)S(=O)(=O)N2CCCCC2

>  <InChI Std. ID>
InChI=1S/C19H30N2O3S/c1-6-19(4,5)18(22)20-16-12-14(2)15(3)17(13-16)25(23,24)21-10-8-7-9-11-21/h12-13H,6-11H2,1-5H3,(H,20,22)

>  <InChI Key>
GRVIRAHUADMZRK-UHFFFAOYSA-N

