
 Orexin receptor antagonist 1

 49 52  0  0  0  0  0  0  0  0999 V2000
    0.2003    1.2305   -0.2215 C   0  0  0  0  0
    1.4077    0.2855   -0.1468 C   0  0  0  0  0
    1.2102   -0.9752   -0.9900 C   0  0  0  0  0
    1.1620   -0.6516   -2.4793 C   0  0  0  0  0
    2.4280    0.1004   -2.9408 C   0  0  0  0  0
    2.7708    1.2832   -1.9897 C   0  0  0  0  0
    2.6480    0.9565   -0.5498 N   0  0  0  0  0
    3.5260    1.3653    0.4659 C   0  0  0  0  0
    3.3463    1.0650    1.6688 O   0  0  0  0  0
    4.8106    2.0159    0.1362 C   0  0  0  0  0
    5.6966    1.2206   -0.6178 C   0  0  0  0  0
    6.9716    1.6628   -0.9466 C   0  0  0  0  0
    7.4034    2.9089   -0.5025 C   0  0  0  0  0
    6.5512    3.6916    0.2829 C   0  0  0  0  0
    5.2560    3.2637    0.6300 C   0  0  0  0  0
    4.5037    4.1099    1.4885 N   0  0  0  0  0
    5.0278    5.3159    1.9039 N   0  0  0  0  0
    4.1227    5.7251    2.8065 C   0  0  0  0  0
    3.0753    4.8137    2.8646 C   0  0  0  0  0
    3.2636    3.8410    1.9636 N   0  0  0  0  0
    3.5596   -0.7916   -3.0071 O   0  0  0  0  0
    3.4505   -1.7674   -3.9903 C   0  0  0  0  0
    2.6109   -1.5552   -5.0329 N   0  0  0  0  0
    2.4337   -2.5939   -5.8862 C   0  0  0  0  0
    3.0542   -3.8090   -5.7574 C   0  0  0  0  0
    3.9379   -3.9723   -4.7033 C   0  0  0  0  0
    4.1598   -2.9358   -3.8049 C   0  0  0  0  0
    4.6000   -5.2321   -4.5125 C   0  0  0  0  0
    5.1257   -6.2686   -4.3616 N   0  0  0  0  0
    0.3461    2.0984    0.4290 H   0  0  0  0  0
   -0.7130    0.7138    0.0943 H   0  0  0  0  0
    0.0272    1.6137   -1.2322 H   0  0  0  0  0
    1.4856   -0.0389    0.8970 H   0  0  0  0  0
    0.2911   -1.4934   -0.6937 H   0  0  0  0  0
    2.0400   -1.6694   -0.7994 H   0  0  0  0  0
    1.0291   -1.5969   -3.0157 H   0  0  0  0  0
    0.2765   -0.0485   -2.7060 H   0  0  0  0  0
    2.2652    0.5417   -3.9334 H   0  0  0  0  0
    3.7631    1.6672   -2.2250 H   0  0  0  0  0
    2.0696    2.1055   -2.1743 H   0  0  0  0  0
    5.3857    0.2308   -0.9428 H   0  0  0  0  0
    7.6362    1.0375   -1.5326 H   0  0  0  0  0
    8.4077    3.2611   -0.7369 H   0  0  0  0  0
    6.9452    4.6504    0.6404 H   0  0  0  0  0
    4.2863    6.6451    3.3495 H   0  0  0  0  0
    2.1960    4.8101    3.4960 H   0  0  0  0  0
    1.7248   -2.3976   -6.6989 H   0  0  0  0  0
    2.8510   -4.6091   -6.4657 H   0  0  0  0  0
    4.8270   -3.0322   -2.9499 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  7  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  2  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 49  1  0  0  0
 28 29  3  0  0  0
M  END

>  <Chemical Name>
Orexin receptor antagonist 1

>  <PubChem CID>
71543409

>  <Formula>
C21H20N6O2

>  <Molecular Weight>
388.431000

>  <IUPAC Name>
2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CCC(CN1C(=O)C2=CC=CC=C2N3N=CC=N3)OC4=NC=CC(=C4)C#N

>  <Isomeric SMILES>
C[C@@H]1CC[C@H](CN1C(=O)C2=CC=CC=C2N3N=CC=N3)OC4=NC=CC(=C4)C#N

>  <InChI Std. ID>
InChI=1S/C21H20N6O2/c1-15-6-7-17(29-20-12-16(13-22)8-9-23-20)14-26(15)21(28)18-4-2-3-5-19(18)27-24-10-11-25-27/h2-5,8-12,15,17H,6-7,14H2,1H3/t15-,17-/m1/s1

>  <InChI Key>
FOEWIXNBXKVERV-NVXWUHKLSA-N

