
 CHEMBL3696800

 49 51  0  0  0  0  0  0  0  0999 V2000
    1.0445   -0.9210    0.9722 C   0  0  0  0  0
    2.4744   -0.5754    0.7089 C   0  0  0  0  0
    2.8405    0.7025    0.2937 C   0  0  0  0  0
    4.1856    1.0233    0.0487 C   0  0  0  0  0
    5.1545    0.0321    0.2885 C   0  0  0  0  0
    4.8008   -1.2201    0.6924 N   0  0  0  0  0
    3.4929   -1.4925    0.8921 C   0  0  0  0  0
    6.6148    0.1948    0.1112 C   0  0  0  0  0
    7.3030    1.3604    0.4690 C   0  0  0  0  0
    8.6737    1.4895    0.2337 C   0  0  0  0  0
    9.3980    0.4736   -0.2770 N   0  0  0  0  0
    8.7495   -0.6716   -0.5703 C   0  0  0  0  0
    7.3875   -0.8499   -0.4102 C   0  0  0  0  0
    9.2807    2.7515    0.4827 N   0  0  0  0  0
    8.8991    3.6768   -0.6020 C   0  0  0  0  0
    9.5197    5.0476   -0.3648 C   0  0  0  0  0
   11.0368    4.9596   -0.2026 C   0  0  0  0  0
   11.3677    3.9823    0.9305 C   0  0  0  0  0
   10.7296    2.6124    0.6988 C   0  0  0  0  0
   11.7261    4.5080   -1.4523 N   0  0  0  0  0
   11.7296    5.5820   -2.7615 S   0  0  0  0  0
   10.4340    5.4619   -3.3912 O   0  0  0  0  0
   12.2469    6.8498   -2.3031 O   0  0  0  0  0
   12.9348    4.8094   -3.8155 C   0  0  0  0  0
    4.4960    2.4081   -0.4421 C   0  0  0  0  0
    0.9076   -2.0022    1.0788 H   0  0  0  0  0
    0.4131   -0.5905    0.1410 H   0  0  0  0  0
    0.7047   -0.4385    1.8936 H   0  0  0  0  0
    2.0686    1.4562    0.1450 H   0  0  0  0  0
    3.2888   -2.5095    1.2169 H   0  0  0  0  0
    6.7882    2.1873    0.9463 H   0  0  0  0  0
    9.3724   -1.4710   -0.9612 H   0  0  0  0  0
    6.9310   -1.7982   -0.6807 H   0  0  0  0  0
    7.8091    3.8046   -0.6401 H   0  0  0  0  0
    9.2115    3.2821   -1.5781 H   0  0  0  0  0
    9.2391    5.7284   -1.1742 H   0  0  0  0  0
    9.0917    5.4750    0.5526 H   0  0  0  0  0
   11.4354    5.9428    0.0735 H   0  0  0  0  0
   12.4524    3.8687    1.0349 H   0  0  0  0  0
   10.9951    4.3947    1.8768 H   0  0  0  0  0
   11.2255    2.1278   -0.1523 H   0  0  0  0  0
   10.9130    1.9914    1.5853 H   0  0  0  0  0
   11.3943    3.5926   -1.7635 H   0  0  0  0  0
   13.8911    4.7664   -3.2944 H   0  0  0  0  0
   13.0246    5.4092   -4.7213 H   0  0  0  0  0
   12.5814    3.8061   -4.0717 H   0  0  0  0  0
    5.2864    2.3977   -1.1994 H   0  0  0  0  0
    4.7860    3.0528    0.3931 H   0  0  0  0  0
    3.6209    2.8610   -0.9195 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 32  1  0  0  0
 13 33  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 44  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 25 47  1  0  0  0
 25 48  1  0  0  0
 25 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3696800

>  <PubChem CID>
89736532

>  <Formula>
C18H24N4O2S

>  <Molecular Weight>
360.476000

>  <IUPAC Name>
N-[1-[4-(3,5-dimethylpyridin-2-yl)pyridin-2-yl]piperidin-4-yl]methanesulfonamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=C(N=C1)C2=CC(=NC=C2)N3CCC(CC3)NS(=O)(=O)C)C

>  <Isomeric SMILES>
CC1=CC(=C(N=C1)C2=CC(=NC=C2)N3CCC(CC3)NS(=O)(=O)C)C

>  <InChI Std. ID>
InChI=1S/C18H24N4O2S/c1-13-10-14(2)18(20-12-13)15-4-7-19-17(11-15)22-8-5-16(6-9-22)21-25(3,23)24/h4,7,10-12,16,21H,5-6,8-9H2,1-3H3

>  <InChI Key>
BZHBKLCVXLRTGJ-UHFFFAOYSA-N

