
 CHEMBL68482

 45 46  0  0  0  0  0  0  0  0999 V2000
   -0.2655    5.0098   -0.4077 C   0  0  0  0  0
    1.1071    5.5429   -0.0297 C   0  0  0  0  0
    2.1888    4.4755   -0.1955 C   0  0  0  0  0
    3.5650    5.0166    0.1937 C   0  0  0  0  0
    4.6474    3.9488    0.0487 C   0  0  0  0  0
    6.0205    4.4890    0.4415 C   0  0  0  0  0
    6.9646    3.4239    0.3189 O   0  0  0  0  0
    8.2544    3.7753    0.5670 C   0  0  0  0  0
    8.5385    5.0076    0.9958 N   0  0  0  0  0
   10.2017    5.0222    1.1575 S   0  0  0  0  0
   10.5673    3.4659    0.6697 N   0  0  0  0  0
    9.3867    2.8967    0.3840 C   0  0  0  0  0
    9.2949    1.5301   -0.0540 C   0  0  0  0  0
    9.0918    0.5146    0.8065 C   0  0  0  0  0
    9.1987   -0.9053    0.3508 C   0  0  0  0  0
   10.0611   -1.0135   -0.9125 C   0  0  0  0  0
    9.5766   -0.1179   -1.9738 N   0  0  0  0  0
    9.5657    1.3139   -1.5473 C   0  0  0  0  0
    8.4875    2.0228   -2.3916 C   0  0  0  0  0
   10.3942   -0.3089   -3.1770 C   0  0  0  0  0
   -1.0220    5.7914   -0.2860 H   0  0  0  0  0
   -0.5461    4.1638    0.2277 H   0  0  0  0  0
   -0.2842    4.6781   -1.4507 H   0  0  0  0  0
    1.0833    5.8907    1.0097 H   0  0  0  0  0
    1.3413    6.4110   -0.6568 H   0  0  0  0  0
    2.2100    4.1315   -1.2368 H   0  0  0  0  0
    1.9456    3.6061    0.4274 H   0  0  0  0  0
    3.5388    5.3721    1.2310 H   0  0  0  0  0
    3.8122    5.8793   -0.4370 H   0  0  0  0  0
    4.6845    3.5815   -0.9847 H   0  0  0  0  0
    4.4080    3.0769    0.6699 H   0  0  0  0  0
    5.9894    4.8459    1.4785 H   0  0  0  0  0
    6.2863    5.3154   -0.2303 H   0  0  0  0  0
    8.9118    0.6988    1.8612 H   0  0  0  0  0
    9.6609   -1.5048    1.1436 H   0  0  0  0  0
    8.1947   -1.3091    0.1765 H   0  0  0  0  0
   11.1090   -0.7911   -0.6666 H   0  0  0  0  0
   10.0248   -2.0546   -1.2564 H   0  0  0  0  0
   10.5462    1.7592   -1.7682 H   0  0  0  0  0
    7.4842    1.6546   -2.1450 H   0  0  0  0  0
    8.6388    1.8758   -3.4651 H   0  0  0  0  0
    8.4982    3.1055   -2.2319 H   0  0  0  0  0
   11.4450   -0.0469   -3.0060 H   0  0  0  0  0
   10.0258    0.2883   -4.0164 H   0  0  0  0  0
   10.3528   -1.3536   -3.5056 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL68482

>  <PubChem CID>
44310167

>  <Formula>
C15H25N3OS

>  <Molecular Weight>
295.445000

>  <IUPAC Name>
3-(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)-4-hexoxy-1,2,5-thiadiazole

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCOC1=NSN=C1C2=CCCN(C2C)C

>  <Isomeric SMILES>
CCCCCCOC1=NSN=C1C2=CCCN(C2C)C

>  <InChI Std. ID>
InChI=1S/C15H25N3OS/c1-4-5-6-7-11-19-15-14(16-20-17-15)13-9-8-10-18(3)12(13)2/h9,12H,4-8,10-11H2,1-3H3

>  <InChI Key>
AAALWAVFSMSWAR-UHFFFAOYSA-N

