
 Orexin receptor antagonist 34

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.2870    1.0376   -1.0056 C   0  0  0  0  0
    1.5729    0.4647   -0.3938 C   0  0  0  0  0
    1.8155   -0.9888   -0.8436 C   0  0  0  0  0
    2.1539   -1.0936   -2.3345 C   0  0  0  0  0
    3.2266   -0.0922   -2.8034 C   0  0  0  0  0
    3.0660    1.3063   -2.1717 C   0  0  0  0  0
    2.7797    1.2412   -0.7297 N   0  0  0  0  0
    3.8430    1.5440    0.1518 C   0  0  0  0  0
    4.9683    1.8420   -0.2505 O   0  0  0  0  0
    3.6549    1.5045    1.6351 C   0  0  0  0  0
    4.0022    2.6042    2.4577 C   0  0  0  0  0
    3.8344    2.4612    3.8578 C   0  0  0  0  0
    3.3847    1.2745    4.4183 C   0  0  0  0  0
    3.1198    0.1780    3.6206 C   0  0  0  0  0
    3.2853    0.2856    2.2396 C   0  0  0  0  0
    3.2441    1.1787    5.7461 F   0  0  0  0  0
    4.5929    3.8607    1.9729 C   0  0  0  0  0
    4.0596    4.4743    0.9041 N   0  0  0  0  0
    4.6517    5.6295    0.5352 C   0  0  0  0  0
    5.7035    6.2078    1.2102 C   0  0  0  0  0
    6.1401    5.5255    2.3168 C   0  0  0  0  0
    5.6019    4.3642    2.7222 N   0  0  0  0  0
    4.5229   -0.6243   -2.4755 O   0  0  0  0  0
    5.5055   -0.2344   -3.3652 C   0  0  0  0  0
    5.1834   -0.0678   -4.6674 N   0  0  0  0  0
    6.1745    0.2694   -5.5145 C   0  0  0  0  0
    7.4864    0.4404   -5.1209 C   0  0  0  0  0
    7.7962    0.2490   -3.7726 C   0  0  0  0  0
    6.7900   -0.1037   -2.8753 C   0  0  0  0  0
    9.1454    0.4132   -3.3284 C   0  0  0  0  0
   10.2510    0.5462   -2.9994 N   0  0  0  0  0
    0.1515    2.0827   -0.7103 H   0  0  0  0  0
   -0.5828    0.4700   -0.6556 H   0  0  0  0  0
    0.2752    0.9994   -2.0986 H   0  0  0  0  0
    1.4057    0.4805    0.6826 H   0  0  0  0  0
    0.9392   -1.6087   -0.6207 H   0  0  0  0  0
    2.6533   -1.4188   -0.2837 H   0  0  0  0  0
    2.4821   -2.1183   -2.5489 H   0  0  0  0  0
    1.2377   -0.9294   -2.9134 H   0  0  0  0  0
    3.0901   -0.0059   -3.8878 H   0  0  0  0  0
    3.9557    1.9175   -2.3546 H   0  0  0  0  0
    2.2318    1.8320   -2.6488 H   0  0  0  0  0
    4.0847    3.2829    4.5269 H   0  0  0  0  0
    2.8094   -0.7572    4.0748 H   0  0  0  0  0
    3.1431   -0.6065    1.6407 H   0  0  0  0  0
    4.2402    6.0961   -0.3549 H   0  0  0  0  0
    6.1567    7.1358    0.8933 H   0  0  0  0  0
    6.9577    5.8981    2.9273 H   0  0  0  0  0
    5.8754    0.4004   -6.5513 H   0  0  0  0  0
    8.2452    0.7133   -5.8473 H   0  0  0  0  0
    6.9908   -0.2525   -1.8185 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  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 43  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 44  1  0  0  0
 15 45  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 29 51  1  0  0  0
 30 31  3  0  0  0
M  END

>  <Chemical Name>
Orexin receptor antagonist 34

>  <PubChem CID>
71526648

>  <Formula>
C23H20FN5O2

>  <Molecular Weight>
417.444000

>  <IUPAC Name>
2-[(3R,6R)-1-(4-fluoro-2-pyrimidin-2-ylbenzoyl)-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=C(C=C2)F)C3=NC=CC=N3)OC4=NC=CC(=C4)C#N

>  <Isomeric SMILES>
C[C@@H]1CC[C@H](CN1C(=O)C2=C(C=C(C=C2)F)C3=NC=CC=N3)OC4=NC=CC(=C4)C#N

>  <InChI Std. ID>
InChI=1S/C23H20FN5O2/c1-15-3-5-18(31-21-11-16(13-25)7-10-26-21)14-29(15)23(30)19-6-4-17(24)12-20(19)22-27-8-2-9-28-22/h2,4,6-12,15,18H,3,5,14H2,1H3/t15-,18-/m1/s1

>  <InChI Key>
DVQKBFBIBGIHAF-CRAIPNDOSA-N

