
 Orexin receptor antagonist 6

 49 52  0  0  0  0  0  0  0  0999 V2000
    0.2028    1.1558   -0.2269 C   0  0  0  0  0
    1.4135    0.2418   -0.0105 C   0  0  0  0  0
    1.3273   -1.0698   -0.7924 C   0  0  0  0  0
    1.3061   -0.8505   -2.2969 C   0  0  0  0  0
    2.3707    0.1276   -2.8056 C   0  0  0  0  0
    2.9625    1.1101   -1.7693 C   0  0  0  0  0
    2.6657    0.9211   -0.3437 N   0  0  0  0  0
    3.2895    1.6681    0.6794 C   0  0  0  0  0
    2.7960    1.8354    1.7934 O   0  0  0  0  0
    4.5900    2.3405    0.4107 C   0  0  0  0  0
    5.7583    2.1143    1.1625 C   0  0  0  0  0
    6.9173    2.8354    0.8357 C   0  0  0  0  0
    6.9246    3.7824   -0.1866 C   0  0  0  0  0
    5.7524    4.0708   -0.8681 C   0  0  0  0  0
    4.5881    3.3753   -0.5474 C   0  0  0  0  0
    8.0912    2.6013    1.4414 F   0  0  0  0  0
    5.8166    1.2250    2.2609 N   0  0  0  0  0
    5.0175    0.1321    2.3929 N   0  0  0  0  0
    5.3454   -0.3194    3.6058 C   0  0  0  0  0
    6.3735    0.4540    4.1418 C   0  0  0  0  0
    6.7144    1.4064    3.2759 N   0  0  0  0  0
    3.4252   -0.6336   -3.4344 O   0  0  0  0  0
    4.0474    0.0539   -4.4647 C   0  0  0  0  0
    3.9542    1.4025   -4.5185 N   0  0  0  0  0
    4.5730    2.0275   -5.5405 C   0  0  0  0  0
    5.2845    1.3637   -6.5200 C   0  0  0  0  0
    5.3733   -0.0255   -6.4339 C   0  0  0  0  0
    4.7550   -0.6986   -5.3812 C   0  0  0  0  0
    6.0864   -0.7562   -7.4375 C   0  0  0  0  0
    6.6597   -1.3371   -8.2617 N   0  0  0  0  0
    0.2688    2.0439    0.4105 H   0  0  0  0  0
   -0.7273    0.6328    0.0170 H   0  0  0  0  0
    0.1309    1.5109   -1.2602 H   0  0  0  0  0
    1.4359   -0.0200    1.0547 H   0  0  0  0  0
    0.4297   -1.6255   -0.4959 H   0  0  0  0  0
    2.1884   -1.7009   -0.5384 H   0  0  0  0  0
    1.3927   -1.8185   -2.8060 H   0  0  0  0  0
    0.3174   -0.4576   -2.5673 H   0  0  0  0  0
    1.8617    0.7097   -3.5885 H   0  0  0  0  0
    4.0490    1.1621   -1.8803 H   0  0  0  0  0
    2.5505    2.0963   -2.0150 H   0  0  0  0  0
    7.8494    4.2986   -0.4258 H   0  0  0  0  0
    5.7393    4.8357   -1.6403 H   0  0  0  0  0
    3.6660    3.6572   -1.0490 H   0  0  0  0  0
    4.8356   -1.1740    4.0271 H   0  0  0  0  0
    6.8865    0.3767    5.0904 H   0  0  0  0  0
    4.4729    3.1090   -5.5543 H   0  0  0  0  0
    5.7543    1.9172   -7.3278 H   0  0  0  0  0
    4.8048   -1.7778   -5.2831 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  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 17  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 44  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 49  1  0  0  0
 29 30  3  0  0  0
M  END

>  <Chemical Name>
Orexin receptor antagonist 6

>  <PubChem CID>
71526211

>  <Formula>
C21H19FN6O2

>  <Molecular Weight>
406.421000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1CCC(CN1C(=O)C2=C(C(=CC=C2)F)N3N=CC=N3)OC4=NC=CC(=C4)C#N

>  <Isomeric SMILES>
C[C@@H]1CC[C@H](CN1C(=O)C2=C(C(=CC=C2)F)N3N=CC=N3)OC4=NC=CC(=C4)C#N

>  <InChI Std. ID>
InChI=1S/C21H19FN6O2/c1-14-5-6-16(30-19-11-15(12-23)7-8-24-19)13-27(14)21(29)17-3-2-4-18(22)20(17)28-25-9-10-26-28/h2-4,7-11,14,16H,5-6,13H2,1H3/t14-,16-/m1/s1

>  <InChI Key>
GCPJITKYQCWZPV-GDBMZVCRSA-N

