
 CHEMBL117193

 45 46  0  0  0  0  0  0  0  0999 V2000
    2.5223    5.4241    0.4719 C   0  0  0  0  0
    3.2612    4.1297    0.1702 C   0  0  0  0  0
    4.5444    4.0116    0.9941 C   0  0  0  0  0
    5.2598    2.6899    0.7125 C   0  0  0  0  0
    6.5144    2.4933    1.5684 C   0  0  0  0  0
    7.6760    3.4316    1.2348 C   0  0  0  0  0
    8.0496    3.2242   -0.1287 O   0  0  0  0  0
    9.3677    3.5207   -0.3988 C   0  0  0  0  0
    9.9921    4.4021    0.4284 N   0  0  0  0  0
   11.2710    4.6930    0.1142 C   0  0  0  0  0
   11.9071    4.1392   -0.9783 C   0  0  0  0  0
   11.2894    3.2776   -1.8149 N   0  0  0  0  0
    9.9892    2.9612   -1.5329 C   0  0  0  0  0
    9.3363    2.0163   -2.4975 C   0  0  0  0  0
    9.8059    1.9571   -3.7659 C   0  0  0  0  0
    9.2313    1.1803   -4.9180 C   0  0  0  0  0
    7.7131    1.0279   -4.8624 C   0  0  0  0  0
    7.2434   -0.0360   -3.8740 C   0  0  0  0  0
    8.0137   -0.1319   -2.6397 N   0  0  0  0  0
    8.2085    1.1532   -1.9630 C   0  0  0  0  0
    1.6332    5.5082   -0.1601 H   0  0  0  0  0
    3.1591    6.2935    0.2825 H   0  0  0  0  0
    2.2004    5.4543    1.5170 H   0  0  0  0  0
    3.5033    4.0932   -0.8990 H   0  0  0  0  0
    2.5996    3.2813    0.3820 H   0  0  0  0  0
    4.3023    4.0772    2.0616 H   0  0  0  0  0
    5.2023    4.8546    0.7571 H   0  0  0  0  0
    5.5104    2.6194   -0.3520 H   0  0  0  0  0
    4.5713    1.8623    0.9258 H   0  0  0  0  0
    6.8561    1.4611    1.4152 H   0  0  0  0  0
    6.2592    2.5938    2.6297 H   0  0  0  0  0
    8.4974    3.1850    1.9201 H   0  0  0  0  0
    7.3941    4.4796    1.3804 H   0  0  0  0  0
   11.7771    5.3915    0.7705 H   0  0  0  0  0
   12.9379    4.3751   -1.2167 H   0  0  0  0  0
   10.6644    2.5680   -4.0435 H   0  0  0  0  0
    9.4702    1.7377   -5.8330 H   0  0  0  0  0
    9.7326    0.2096   -5.0060 H   0  0  0  0  0
    7.3439    0.7580   -5.8598 H   0  0  0  0  0
    7.2513    1.9935   -4.6177 H   0  0  0  0  0
    7.2941   -1.0143   -4.3661 H   0  0  0  0  0
    6.1848    0.1346   -3.6426 H   0  0  0  0  0
    7.5382   -0.7713   -2.0056 H   0  0  0  0  0
    7.2674    1.7141   -1.9421 H   0  0  0  0  0
    8.4496    0.8828   -0.9275 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
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 17 18  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL117193

>  <PubChem CID>
10016259

>  <Formula>
C16H25N3O

>  <Molecular Weight>
275.396000

>  <IUPAC Name>
6-(3-hexoxypyrazin-2-yl)-2,3,4,7-tetrahydro-1H-azepine

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCOC1=NC=CN=C1C2=CCCCNC2

>  <Isomeric SMILES>
CCCCCCOC1=NC=CN=C1C2=CCCCNC2

>  <InChI Std. ID>
InChI=1S/C16H25N3O/c1-2-3-4-7-12-20-16-15(18-10-11-19-16)14-8-5-6-9-17-13-14/h8,10-11,17H,2-7,9,12-13H2,1H3

>  <InChI Key>
AJSWSVJGFNDUGE-UHFFFAOYSA-N

