
 Orexin receptor antagonist 3

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.0393    1.1768   -1.5232 C   0  0  0  0  0
    1.1008    0.3894   -0.7493 C   0  0  0  0  0
    1.3166   -1.0267   -1.2987 C   0  0  0  0  0
    1.8795   -1.0125   -2.7181 C   0  0  0  0  0
    3.0701   -0.0589   -2.9146 C   0  0  0  0  0
    3.0427    1.2196   -2.0461 C   0  0  0  0  0
    2.4133    1.0558   -0.7258 N   0  0  0  0  0
    3.1122    1.5328    0.4014 C   0  0  0  0  0
    4.2802    1.9047    0.3420 O   0  0  0  0  0
    2.4497    1.6066    1.7372 C   0  0  0  0  0
    1.8912    0.4411    2.2938 C   0  0  0  0  0
    1.2125    0.4731    3.5154 C   0  0  0  0  0
    1.1411    1.6569    4.2361 C   0  0  0  0  0
    1.7888    2.7910    3.7534 C   0  0  0  0  0
    2.4673    2.7813    2.5144 C   0  0  0  0  0
    3.2145    3.9888    2.1865 C   0  0  0  0  0
    3.1892    4.6409    1.0141 N   0  0  0  0  0
    4.0155    5.7504    1.2407 O   0  0  0  0  0
    4.4128    5.6804    2.5433 C   0  0  0  0  0
    3.9324    4.6385    3.1746 N   0  0  0  0  0
    5.2748    6.7595    3.0573 C   0  0  0  0  0
    4.2876   -0.7854   -2.6518 O   0  0  0  0  0
    5.3150   -0.4651   -3.5208 C   0  0  0  0  0
    5.0228   -0.0929   -4.7859 N   0  0  0  0  0
    6.0504    0.1950   -5.6078 C   0  0  0  0  0
    7.3736    0.1169   -5.2240 C   0  0  0  0  0
    7.6513   -0.2880   -3.9188 C   0  0  0  0  0
    6.6068   -0.5981   -3.0489 C   0  0  0  0  0
    9.0140   -0.3812   -3.4807 C   0  0  0  0  0
   10.1206   -0.4527   -3.1504 N   0  0  0  0  0
   -0.0863    2.1744   -1.0901 H   0  0  0  0  0
   -0.9261    0.6610   -1.4730 H   0  0  0  0  0
    0.2870    1.3063   -2.5803 H   0  0  0  0  0
    0.6949    0.2923    0.2533 H   0  0  0  0  0
    0.3759   -1.5896   -1.2846 H   0  0  0  0  0
    2.0170   -1.5669   -0.6482 H   0  0  0  0  0
    2.1613   -2.0345   -3.0015 H   0  0  0  0  0
    1.0751   -0.7150   -3.4018 H   0  0  0  0  0
    3.0118    0.2570   -3.9624 H   0  0  0  0  0
    4.0538    1.6261   -1.9447 H   0  0  0  0  0
    2.4565    1.9873   -2.5647 H   0  0  0  0  0
    1.9824   -0.5110    1.7763 H   0  0  0  0  0
    0.7511   -0.4293    3.9084 H   0  0  0  0  0
    0.6213    1.6939    5.1901 H   0  0  0  0  0
    1.7832    3.6969    4.3603 H   0  0  0  0  0
    4.9386    7.7369    2.7004 H   0  0  0  0  0
    6.3116    6.6081    2.7444 H   0  0  0  0  0
    5.2514    6.7760    4.1523 H   0  0  0  0  0
    5.7732    0.4999   -6.6124 H   0  0  0  0  0
    8.1644    0.3686   -5.9240 H   0  0  0  0  0
    6.7848   -0.9138   -2.0262 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 42  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 16 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 21 48  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 49  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 51  1  0  0  0
 29 30  3  0  0  0
M  END

>  <Chemical Name>
Orexin receptor antagonist 3

>  <PubChem CID>
71526208

>  <Formula>
C22H21N5O3

>  <Molecular Weight>
403.442000

>  <IUPAC Name>
2-[(3R,6R)-6-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1CCC(CN1C(=O)C2=CC=CC=C2C3=NOC(=N3)C)OC4=NC=CC(=C4)C#N

>  <Isomeric SMILES>
C[C@@H]1CC[C@H](CN1C(=O)C2=CC=CC=C2C3=NOC(=N3)C)OC4=NC=CC(=C4)C#N

>  <InChI Std. ID>
InChI=1S/C22H21N5O3/c1-14-7-8-17(29-20-11-16(12-23)9-10-24-20)13-27(14)22(28)19-6-4-3-5-18(19)21-25-15(2)30-26-21/h3-6,9-11,14,17H,7-8,13H2,1-2H3/t14-,17-/m1/s1

>  <InChI Key>
DZHWCPHUSBPNJT-RHSMWYFYSA-N

