
 CHEMBL131587

 45 46  0  0  0  0  0  0  0  0999 V2000
    3.4396    2.3203   -1.9586 C   0  0  0  0  0
    3.9060    3.5431   -2.7330 C   0  0  0  0  0
    5.0291    4.2748   -1.9970 C   0  0  0  0  0
    5.5024    5.4999   -2.7822 C   0  0  0  0  0
    6.5943    6.3040   -2.0627 C   0  0  0  0  0
    7.8825    5.5451   -1.7275 C   0  0  0  0  0
    8.7353    4.9554   -3.2273 S   0  0  0  0  0
   10.0766    4.0029   -2.5155 C   0  0  0  0  0
   10.1743    3.9925   -1.1595 N   0  0  0  0  0
   11.1897    3.2677   -0.6387 C   0  0  0  0  0
   12.0856    2.5698   -1.4264 C   0  0  0  0  0
   12.0092    2.5621   -2.7739 N   0  0  0  0  0
   10.9922    3.2897   -3.3144 C   0  0  0  0  0
   10.9448    3.2685   -4.7830 C   0  0  0  0  0
   11.6062    4.1926   -5.5047 C   0  0  0  0  0
   11.4969    4.2223   -7.0012 C   0  0  0  0  0
   10.3544    3.3304   -7.5228 C   0  0  0  0  0
   10.2628    2.0140   -6.8683 N   0  0  0  0  0
   10.1058    2.1779   -5.4064 C   0  0  0  0  0
   11.4087    1.1648   -7.1908 C   0  0  0  0  0
    2.6475    1.8028   -2.5083 H   0  0  0  0  0
    3.0438    2.6049   -0.9787 H   0  0  0  0  0
    4.2629    1.6154   -1.8053 H   0  0  0  0  0
    3.0565    4.2186   -2.8869 H   0  0  0  0  0
    4.2551    3.2286   -3.7237 H   0  0  0  0  0
    5.8612    3.5791   -1.8442 H   0  0  0  0  0
    4.6786    4.5870   -1.0060 H   0  0  0  0  0
    4.6475    6.1671   -2.9508 H   0  0  0  0  0
    5.8487    5.1930   -3.7756 H   0  0  0  0  0
    6.1763    6.6923   -1.1249 H   0  0  0  0  0
    6.8382    7.1849   -2.6707 H   0  0  0  0  0
    7.6586    4.7028   -1.0659 H   0  0  0  0  0
    8.5579    6.2204   -1.1906 H   0  0  0  0  0
   11.2640    3.2631    0.4429 H   0  0  0  0  0
   12.8954    1.9943   -0.9919 H   0  0  0  0  0
   12.2199    4.9498   -5.0254 H   0  0  0  0  0
   11.3190    5.2529   -7.3288 H   0  0  0  0  0
   12.4541    3.9061   -7.4312 H   0  0  0  0  0
    9.3994    3.8529   -7.3728 H   0  0  0  0  0
   10.4492    3.2083   -8.6088 H   0  0  0  0  0
   10.2958    1.2181   -4.9079 H   0  0  0  0  0
    9.0484    2.4034   -5.2163 H   0  0  0  0  0
   11.5086    1.0554   -8.2765 H   0  0  0  0  0
   11.2551    0.1559   -6.7923 H   0  0  0  0  0
   12.3563    1.5446   -6.7956 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  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  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 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 20  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>
CHEMBL131587

>  <PubChem CID>
10085681

>  <Formula>
C16H25N3S

>  <Molecular Weight>
291.457000

>  <IUPAC Name>
2-hexylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazine

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCSC1=NC=CN=C1C2=CCCN(C2)C

>  <Isomeric SMILES>
CCCCCCSC1=NC=CN=C1C2=CCCN(C2)C

>  <InChI Std. ID>
InChI=1S/C16H25N3S/c1-3-4-5-6-12-20-16-15(17-9-10-18-16)14-8-7-11-19(2)13-14/h8-10H,3-7,11-13H2,1-2H3

>  <InChI Key>
AFWSMDHEGYHFKC-UHFFFAOYSA-N

