
 CHEMBL68160

 45 46  0  0  0  0  0  0  0  0999 V2000
    4.2631    1.2474    0.2775 C   0  0  0  0  0
    4.3741    2.1109   -0.9691 C   0  0  0  0  0
    5.3875    3.2507   -0.8351 C   0  0  0  0  0
    6.8290    2.8262   -0.5251 C   0  0  0  0  0
    7.4156    1.8937   -1.5871 C   0  0  0  0  0
    8.8917    1.5724   -1.3533 C   0  0  0  0  0
    9.0384    0.8377   -0.1339 O   0  0  0  0  0
   10.2726    0.2919    0.0587 C   0  0  0  0  0
   11.2097    0.4621   -0.8786 N   0  0  0  0  0
   12.5245   -0.4013   -0.3323 S   0  0  0  0  0
   11.9237   -0.9764    1.1089 N   0  0  0  0  0
   10.6677   -0.5041    1.2100 C   0  0  0  0  0
    9.8481   -0.8183    2.3600 C   0  0  0  0  0
    9.9765   -1.9660    3.0609 C   0  0  0  0  0
    9.1536   -2.2618    4.2790 C   0  0  0  0  0
    7.9719   -1.2840    4.4737 C   0  0  0  0  0
    8.3271    0.1205    4.1712 N   0  0  0  0  0
    8.8779    0.2651    2.8013 C   0  0  0  0  0
    9.2461    0.6717    5.1704 C   0  0  0  0  0
    6.7542   -1.7213    3.6430 C   0  0  0  0  0
    3.4688    0.5046    0.1502 H   0  0  0  0  0
    4.0213    1.8554    1.1549 H   0  0  0  0  0
    5.1926    0.7063    0.4758 H   0  0  0  0  0
    3.3898    2.5470   -1.1813 H   0  0  0  0  0
    4.6204    1.4803   -1.8305 H   0  0  0  0  0
    5.0505    3.9355   -0.0476 H   0  0  0  0  0
    5.3810    3.8290   -1.7679 H   0  0  0  0  0
    6.8759    2.3539    0.4623 H   0  0  0  0  0
    7.4437    3.7324   -0.4643 H   0  0  0  0  0
    7.3074    2.3547   -2.5756 H   0  0  0  0  0
    6.8539    0.9523   -1.5948 H   0  0  0  0  0
    9.4748    2.4998   -1.3008 H   0  0  0  0  0
    9.2282    0.9752   -2.2105 H   0  0  0  0  0
   10.7065   -2.7156    2.7645 H   0  0  0  0  0
    8.7824   -3.2919    4.2220 H   0  0  0  0  0
    9.8171   -2.2150    5.1517 H   0  0  0  0  0
    7.6491   -1.3472    5.5216 H   0  0  0  0  0
    9.3439    1.2549    2.7117 H   0  0  0  0  0
    8.0243    0.2750    2.1130 H   0  0  0  0  0
    8.8224    0.5742    6.1764 H   0  0  0  0  0
    9.3908    1.7445    5.0019 H   0  0  0  0  0
   10.2299    0.1918    5.1658 H   0  0  0  0  0
    6.9729   -1.7804    2.5717 H   0  0  0  0  0
    5.9185   -1.0266    3.7822 H   0  0  0  0  0
    6.4142   -2.7123    3.9620 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 20  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 18 38  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>
CHEMBL68160

>  <PubChem CID>
18920267

>  <Formula>
C15H25N3OS

>  <Molecular Weight>
295.445000

>  <IUPAC Name>
3-(1,2-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=CCC(N(C2)C)C

>  <Isomeric SMILES>
CCCCCCOC1=NSN=C1C2=CCC(N(C2)C)C

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

>  <InChI Key>
AYKBHKPBCKQZIT-UHFFFAOYSA-N

