
 CHEMBL2316284

 61 65  0  0  0  0  0  0  0  0999 V2000
    1.1903    4.6979   -1.8357 C   0  0  0  0  0
    2.6635    4.3261   -1.8336 C   0  0  0  0  0
    3.2073    4.1723   -0.4123 C   0  0  0  0  0
    4.6939    3.8210   -0.4383 C   0  0  0  0  0
    5.2921    3.7327    0.9715 C   0  0  0  0  0
    6.7505    3.5303    0.8889 N   0  0  0  0  0
    7.2905    2.2475    0.8211 C   0  0  0  0  0
    8.5650    1.9476    0.5064 C   0  0  0  0  0
    9.4855    3.0728    0.1690 C   0  0  0  0  0
   10.6497    2.8656   -0.1734 O   0  0  0  0  0
    8.9139    4.4188    0.2684 C   0  0  0  0  0
    7.5862    4.5927    0.6353 C   0  0  0  0  0
    7.1819    6.2533    0.7259 S   0  0  0  0  0
    8.7323    6.7385    0.2194 C   0  0  0  0  0
    9.5780    5.6724   -0.0114 C   0  0  0  0  0
   10.9850    5.8119   -0.4936 C   0  0  0  0  0
    8.9601    0.5072    0.4868 C   0  0  0  0  0
    8.1712   -0.3723    0.8274 O   0  0  0  0  0
   10.2400    0.2527    0.0620 N   0  0  0  0  0
   10.8614   -1.0698   -0.0503 C   0  0  0  0  0
   10.9836   -1.7650    1.3278 C   0  0  0  0  0
   11.6900   -3.1259    1.1858 C   0  0  0  0  0
   13.0996   -2.9117    0.6110 C   0  0  0  0  0
   13.0075   -2.2403   -0.7680 C   0  0  0  0  0
   12.2942   -0.8874   -0.6215 C   0  0  0  0  0
   12.1984   -3.1358   -1.7188 C   0  0  0  0  0
   10.7848   -3.3538   -1.1574 C   0  0  0  0  0
   10.8840   -4.0182    0.2265 C   0  0  0  0  0
   10.0787   -1.9938   -1.0168 C   0  0  0  0  0
    0.8297    4.8057   -2.8636 H   0  0  0  0  0
    1.0247    5.6474   -1.3169 H   0  0  0  0  0
    0.5902    3.9261   -1.3437 H   0  0  0  0  0
    3.2275    5.1021   -2.3649 H   0  0  0  0  0
    2.8008    3.3905   -2.3880 H   0  0  0  0  0
    2.6512    3.3901    0.1177 H   0  0  0  0  0
    3.0593    5.1085    0.1395 H   0  0  0  0  0
    5.2276    4.5745   -1.0295 H   0  0  0  0  0
    4.8384    2.8647   -0.9570 H   0  0  0  0  0
    4.8281    2.8961    1.5106 H   0  0  0  0  0
    5.0481    4.6250    1.5604 H   0  0  0  0  0
    6.5711    1.4615    1.0466 H   0  0  0  0  0
    8.9524    7.7919    0.1075 H   0  0  0  0  0
   11.2644    6.8650   -0.6038 H   0  0  0  0  0
   11.0988    5.3327   -1.4716 H   0  0  0  0  0
   11.6839    5.3514    0.2110 H   0  0  0  0  0
   10.8228    1.0584   -0.1686 H   0  0  0  0  0
    9.9950   -1.9183    1.7769 H   0  0  0  0  0
   11.5418   -1.1263    2.0249 H   0  0  0  0  0
   11.7617   -3.6084    2.1669 H   0  0  0  0  0
   13.6922   -2.2894    1.2927 H   0  0  0  0  0
   13.6198   -3.8737    0.5250 H   0  0  0  0  0
   14.0141   -2.0862   -1.1725 H   0  0  0  0  0
   12.8808   -0.2298    0.0343 H   0  0  0  0  0
   12.2497   -0.3849   -1.5971 H   0  0  0  0  0
   12.7041   -4.1007   -1.8466 H   0  0  0  0  0
   12.1400   -2.6729   -2.7116 H   0  0  0  0  0
   10.2135   -3.9971   -1.8359 H   0  0  0  0  0
    9.8798   -4.1927    0.6318 H   0  0  0  0  0
   11.3655   -4.9997    0.1356 H   0  0  0  0  0
    9.9846   -1.5171   -2.0012 H   0  0  0  0  0
    9.0565   -2.1618   -0.6585 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7 41  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 42  1  0  0  0
 15 16  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 20 29  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 28  1  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 52  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 57  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2316284

>  <PubChem CID>
71563279

>  <Formula>
C24H32N2O2S

>  <Molecular Weight>
412.592000

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

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C24H32N2O2S/c1-3-4-5-6-26-13-19(21(27)20-15(2)14-29-23(20)26)22(28)25-24-10-16-7-17(11-24)9-18(8-16)12-24/h13-14,16-18H,3-12H2,1-2H3,(H,25,28)

>  <InChI Key>
HRLKLBHUUARAHR-UHFFFAOYSA-N

