
 CHEMBL2316282

 53 55  0  0  0  0  0  0  0  0999 V2000
    1.6759    3.8706    4.3957 C   0  0  0  0  0
    3.1582    3.7058    4.0996 C   0  0  0  0  0
    3.4320    3.7133    2.5959 C   0  0  0  0  0
    4.9227    3.5431    2.2984 C   0  0  0  0  0
    5.1896    3.5484    0.7902 C   0  0  0  0  0
    6.6267    3.3829    0.5113 N   0  0  0  0  0
    7.1896    2.1147    0.3920 C   0  0  0  0  0
    8.4928    1.8518    0.1754 C   0  0  0  0  0
    9.4294    3.0056    0.0412 C   0  0  0  0  0
   10.6271    2.8353   -0.1810 O   0  0  0  0  0
    8.8294    4.3348    0.2011 C   0  0  0  0  0
    7.4658    4.4695    0.4335 C   0  0  0  0  0
    7.0286    6.1152    0.6012 S   0  0  0  0  0
    8.6267    6.6476    0.3579 C   0  0  0  0  0
    9.5107    5.6091    0.1464 C   0  0  0  0  0
   10.9729    5.7922   -0.1023 C   0  0  0  0  0
    8.9126    0.4223    0.1150 C   0  0  0  0  0
    8.0926   -0.4916    0.1383 O   0  0  0  0  0
   10.2667    0.2056    0.0577 N   0  0  0  0  0
   10.8553   -1.1226   -0.0146 C   0  0  0  0  0
   12.2351   -1.1177    0.6530 C   0  0  0  0  0
   12.9195   -2.4770    0.5479 C   0  0  0  0  0
   13.0095   -2.9463   -0.9008 C   0  0  0  0  0
   11.6392   -2.9593   -1.5720 C   0  0  0  0  0
   10.9453   -1.6025   -1.4684 C   0  0  0  0  0
    1.5014    3.8610    5.4762 H   0  0  0  0  0
    1.0941    3.0572    3.9505 H   0  0  0  0  0
    1.2996    4.8192    3.9993 H   0  0  0  0  0
    3.5098    2.7647    4.5379 H   0  0  0  0  0
    3.7139    4.5173    4.5837 H   0  0  0  0  0
    3.0770    4.6567    2.1633 H   0  0  0  0  0
    2.8671    2.9048    2.1160 H   0  0  0  0  0
    5.2791    2.6010    2.7335 H   0  0  0  0  0
    5.4878    4.3463    2.7859 H   0  0  0  0  0
    4.7916    4.4595    0.3279 H   0  0  0  0  0
    4.6321    2.7263    0.3216 H   0  0  0  0  0
    6.4690    1.3070    0.5041 H   0  0  0  0  0
    8.8468    7.7066    0.3793 H   0  0  0  0  0
   11.2492    6.8518   -0.0865 H   0  0  0  0  0
   11.2468    5.3901   -1.0832 H   0  0  0  0  0
   11.5609    5.2818    0.6670 H   0  0  0  0  0
   10.8797    1.0119   -0.0677 H   0  0  0  0  0
   10.2022   -1.8108    0.5376 H   0  0  0  0  0
   12.1367   -0.8375    1.7091 H   0  0  0  0  0
   12.8726   -0.3537    0.1887 H   0  0  0  0  0
   13.9247   -2.4175    0.9803 H   0  0  0  0  0
   12.3607   -3.2139    1.1376 H   0  0  0  0  0
   13.6826   -2.2828   -1.4578 H   0  0  0  0  0
   13.4485   -3.9497   -0.9363 H   0  0  0  0  0
   11.7488   -3.2381   -2.6260 H   0  0  0  0  0
   11.0114   -3.7264   -1.1022 H   0  0  0  0  0
   11.4949   -0.8666   -2.0698 H   0  0  0  0  0
    9.9423   -1.6723   -1.9062 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  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2316282

>  <PubChem CID>
71563277

>  <Formula>
C20H28N2O2S

>  <Molecular Weight>
360.516000

>  <IUPAC Name>
N-cyclohexyl-3-methyl-4-oxo-7-pentylthieno[2,3-b]pyridine-5-carboxamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCN1C=C(C(=O)C2=C1SC=C2C)C(=O)NC3CCCCC3

>  <Isomeric SMILES>
CCCCCN1C=C(C(=O)C2=C1SC=C2C)C(=O)NC3CCCCC3

>  <InChI Std. ID>
InChI=1S/C20H28N2O2S/c1-3-4-8-11-22-12-16(18(23)17-14(2)13-25-20(17)22)19(24)21-15-9-6-5-7-10-15/h12-13,15H,3-11H2,1-2H3,(H,21,24)

>  <InChI Key>
FZAWWBUFWDNIHB-UHFFFAOYSA-N

