
 Orexin receptor antagonist 31

 48 51  0  0  0  0  0  0  0  0999 V2000
    0.2135    0.9398   -0.9343 C   0  0  0  0  0
    1.4635    0.2471   -0.3843 C   0  0  0  0  0
    1.6142   -1.1901   -0.9091 C   0  0  0  0  0
    1.9559   -1.2336   -2.3993 C   0  0  0  0  0
    3.1890   -0.3818   -2.7259 C   0  0  0  0  0
    3.1166    1.0118   -2.0797 C   0  0  0  0  0
    2.6986    0.9991   -0.6691 N   0  0  0  0  0
    3.4169    1.8278    0.2207 C   0  0  0  0  0
    4.4561    2.3752   -0.1578 O   0  0  0  0  0
    2.9354    2.0577    1.5813 C   0  0  0  0  0
    2.7801    3.2775    2.2369 C   0  0  0  0  0
    2.3846    3.0930    3.6072 C   0  0  0  0  0
    2.3098    1.7689    3.9648 C   0  0  0  0  0
    2.8003    0.7471    2.6921 S   0  0  0  0  0
    3.0663    4.5713    1.6225 C   0  0  0  0  0
    2.7769    4.7561    0.3234 N   0  0  0  0  0
    3.1465    5.9442   -0.1932 C   0  0  0  0  0
    3.7394    6.9478    0.5387 C   0  0  0  0  0
    3.9375    6.6721    1.8697 C   0  0  0  0  0
    3.6036    5.5015    2.4398 N   0  0  0  0  0
    4.3664   -1.0431   -2.2319 O   0  0  0  0  0
    4.9452   -1.9283   -3.1168 C   0  0  0  0  0
    4.6746   -1.8404   -4.4357 N   0  0  0  0  0
    5.2771   -2.7283   -5.2526 C   0  0  0  0  0
    6.1318   -3.7177   -4.8056 C   0  0  0  0  0
    6.3916   -3.7856   -3.4381 C   0  0  0  0  0
    5.8027   -2.8657   -2.5740 C   0  0  0  0  0
    7.2477   -4.8101   -2.9230 C   0  0  0  0  0
    7.9323   -5.6536   -2.5154 N   0  0  0  0  0
    0.1124    1.9450   -0.5133 H   0  0  0  0  0
   -0.6842    0.3698   -0.6689 H   0  0  0  0  0
    0.2306    1.0386   -2.0234 H   0  0  0  0  0
    1.3001    0.1712    0.6865 H   0  0  0  0  0
    0.6981   -1.7630   -0.7242 H   0  0  0  0  0
    2.4152   -1.6907   -0.3484 H   0  0  0  0  0
    2.1274   -2.2780   -2.6865 H   0  0  0  0  0
    1.0997   -0.8796   -2.9835 H   0  0  0  0  0
    3.2429   -0.2099   -3.8072 H   0  0  0  0  0
    4.0853    1.5067   -2.1992 H   0  0  0  0  0
    2.3829    1.6262   -2.6154 H   0  0  0  0  0
    2.1963    3.9090    4.2959 H   0  0  0  0  0
    2.0481    1.3597    4.9311 H   0  0  0  0  0
    2.9530    6.0680   -1.2548 H   0  0  0  0  0
    4.0325    7.8898    0.0973 H   0  0  0  0  0
    4.3924    7.4002    2.5353 H   0  0  0  0  0
    5.0428   -2.6210   -6.3083 H   0  0  0  0  0
    6.5779   -4.4150   -5.5077 H   0  0  0  0  0
    5.9861   -2.8831   -1.5049 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 14  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 45  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 46  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 48  1  0  0  0
 28 29  3  0  0  0
M  END

>  <Chemical Name>
Orexin receptor antagonist 31

>  <PubChem CID>
71526567

>  <Formula>
C21H19N5O2S

>  <Molecular Weight>
405.476000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1CCC(CN1C(=O)C2=C(C=CS2)C3=NC=CC=N3)OC4=NC=CC(=C4)C#N

>  <Isomeric SMILES>
C[C@@H]1CC[C@H](CN1C(=O)C2=C(C=CS2)C3=NC=CC=N3)OC4=NC=CC(=C4)C#N

>  <InChI Std. ID>
InChI=1S/C21H19N5O2S/c1-14-3-4-16(28-18-11-15(12-22)5-9-23-18)13-26(14)21(27)19-17(6-10-29-19)20-24-7-2-8-25-20/h2,5-11,14,16H,3-4,13H2,1H3/t14-,16-/m1/s1

>  <InChI Key>
DBURTCDDEKZECI-GDBMZVCRSA-N

