
 CHEMBL2316259

 64 68  0  0  0  0  0  0  0  0999 V2000
    1.5109    3.9379    4.4207 C   0  0  0  0  0
    3.0101    3.8977    4.1703 C   0  0  0  0  0
    3.3224    3.7449    2.6826 C   0  0  0  0  0
    4.8298    3.6970    2.4285 C   0  0  0  0  0
    5.1280    3.5268    0.9369 C   0  0  0  0  0
    6.5778    3.4484    0.6939 N   0  0  0  0  0
    7.2478    2.2314    0.7670 C   0  0  0  0  0
    8.5578    2.0407    0.5249 C   0  0  0  0  0
    9.3759    3.2206    0.1197 C   0  0  0  0  0
   10.5645    3.1019   -0.1734 O   0  0  0  0  0
    8.6719    4.5117    0.1187 C   0  0  0  0  0
    7.3169    4.5727    0.4156 C   0  0  0  0  0
    6.7538    6.1830    0.3999 S   0  0  0  0  0
    8.2822    6.8131   -0.0156 C   0  0  0  0  0
    9.2322    5.8159   -0.1744 C   0  0  0  0  0
   10.6547    6.0466   -0.5814 C   0  0  0  0  0
    8.4493    8.2916   -0.1588 C   0  0  0  0  0
    9.0886    0.6563    0.6919 C   0  0  0  0  0
    8.3784   -0.2383    1.1450 O   0  0  0  0  0
   10.3965    0.4638    0.3195 N   0  0  0  0  0
   11.1405   -0.7925    0.4709 C   0  0  0  0  0
   12.5486   -0.6132   -0.1588 C   0  0  0  0  0
   13.3823   -1.8984   -0.0237 C   0  0  0  0  0
   12.6577   -3.0498   -0.7380 C   0  0  0  0  0
   11.2719   -3.2638   -0.1118 C   0  0  0  0  0
   10.4463   -1.9737   -0.2563 C   0  0  0  0  0
   11.4321   -3.5973    1.3815 C   0  0  0  0  0
   12.1567   -2.4500    2.1052 C   0  0  0  0  0
   13.5392   -2.2435    1.4656 C   0  0  0  0  0
   11.3305   -1.1586    1.9641 C   0  0  0  0  0
    1.3077    4.0442    5.4908 H   0  0  0  0  0
    1.0305    3.0175    4.0734 H   0  0  0  0  0
    1.0491    4.7835    3.9011 H   0  0  0  0  0
    3.4460    3.0622    4.7303 H   0  0  0  0  0
    3.4645    4.8185    4.5540 H   0  0  0  0  0
    2.8832    4.5825    2.1269 H   0  0  0  0  0
    2.8572    2.8267    2.3033 H   0  0  0  0  0
    5.2713    2.8656    2.9920 H   0  0  0  0  0
    5.2969    4.6145    2.8054 H   0  0  0  0  0
    4.6620    4.3299    0.3536 H   0  0  0  0  0
    4.6527    2.6045    0.5763 H   0  0  0  0  0
    6.6053    1.4018    1.0567 H   0  0  0  0  0
   10.8711    7.1083   -0.7318 H   0  0  0  0  0
   10.8640    5.5309   -1.5245 H   0  0  0  0  0
   11.3402    5.6741    0.1859 H   0  0  0  0  0
    7.5057    8.8342   -0.0366 H   0  0  0  0  0
    8.8476    8.5369   -1.1485 H   0  0  0  0  0
    9.1477    8.6644    0.5978 H   0  0  0  0  0
   10.9222    1.2875    0.0245 H   0  0  0  0  0
   13.0756    0.2200    0.3254 H   0  0  0  0  0
   12.4553   -0.3416   -1.2188 H   0  0  0  0  0
   14.3698   -1.7484   -0.4745 H   0  0  0  0  0
   12.5550   -2.8236   -1.8065 H   0  0  0  0  0
   13.2490   -3.9704   -0.6627 H   0  0  0  0  0
   10.7596   -4.0879   -0.6207 H   0  0  0  0  0
   10.3080   -1.7332   -1.3185 H   0  0  0  0  0
    9.4452   -2.1567    0.1491 H   0  0  0  0  0
   11.9987   -4.5295    1.4974 H   0  0  0  0  0
   10.4480   -3.7649    1.8366 H   0  0  0  0  0
   12.2748   -2.6983    3.1660 H   0  0  0  0  0
   14.0758   -1.4390    1.9830 H   0  0  0  0  0
   14.1433   -3.1524    1.5778 H   0  0  0  0  0
   10.3608   -1.2950    2.4580 H   0  0  0  0  0
   11.8312   -0.3370    2.4931 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 18  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
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 14 17  1  0  0  0
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 17 46  1  0  0  0
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 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 21 30  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
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 23 24  1  0  0  0
 23 29  1  0  0  0
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 24 25  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 60  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
 30 63  1  0  0  0
 30 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2316259

>  <PubChem CID>
71563280

>  <Formula>
C25H34N2O2S

>  <Molecular Weight>
426.619000

>  <IUPAC Name>
N-(1-adamantyl)-2,3-dimethyl-4-oxo-7-pentylthieno[2,3-b]pyridine-5-carboxamide

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCN1C=C(C(=O)C2=C1SC(=C2C)C)C(=O)NC34CC5CC(C3)CC(C5)C4

>  <Isomeric SMILES>
CCCCCN1C=C(C(=O)C2=C1SC(=C2C)C)C(=O)NC34CC5CC(C3)CC(C5)C4

>  <InChI Std. ID>
InChI=1S/C25H34N2O2S/c1-4-5-6-7-27-14-20(22(28)21-15(2)16(3)30-24(21)27)23(29)26-25-11-17-8-18(12-25)10-19(9-17)13-25/h14,17-19H,4-13H2,1-3H3,(H,26,29)

>  <InChI Key>
AFIXFFULGZXNJF-UHFFFAOYSA-N

