
 Orexin receptor antagonist 10

 46 49  0  0  0  0  0  0  0  0999 V2000
    1.3709    1.1428   -3.6596 C   0  0  0  0  0
    0.9842    1.0358   -2.1768 C   0  0  0  0  0
    0.0619   -0.1661   -1.9348 C   0  0  0  0  0
    0.8182   -1.4852   -2.0159 C   0  0  0  0  0
    1.9176   -1.5166   -0.9594 C   0  0  0  0  0
    2.8135   -0.2655   -1.0269 C   0  0  0  0  0
    2.1766    1.0287   -1.3056 N   0  0  0  0  0
    2.8475    2.2714   -1.1735 C   0  0  0  0  0
    2.3732    3.2881   -1.6907 O   0  0  0  0  0
    4.1602    2.3658   -0.4999 C   0  0  0  0  0
    4.5711    3.4694    0.2454 C   0  0  0  0  0
    6.2088    3.4025    0.7283 S   0  0  0  0  0
    6.4275    1.8864   -0.0040 C   0  0  0  0  0
    5.2915    1.4761   -0.6631 C   0  0  0  0  0
    3.8443    4.5903    0.6483 N   0  0  0  0  0
    2.4958    4.5638    0.7733 N   0  0  0  0  0
    2.2265    5.8236    1.1228 C   0  0  0  0  0
    3.4141    6.5450    1.2666 C   0  0  0  0  0
    4.4568    5.7484    1.0203 N   0  0  0  0  0
    1.3277   -1.5957    0.3503 O   0  0  0  0  0
    1.0988   -2.8795    0.8071 C   0  0  0  0  0
    1.6859   -3.9294    0.1950 N   0  0  0  0  0
    1.4575   -5.1559    0.7092 C   0  0  0  0  0
    0.6595   -5.3838    1.8137 C   0  0  0  0  0
    0.0616   -4.2820    2.4240 C   0  0  0  0  0
    0.2879   -3.0030    1.9196 C   0  0  0  0  0
   -0.7787   -4.4675    3.5691 C   0  0  0  0  0
   -1.4593   -4.6316    4.4931 N   0  0  0  0  0
    1.8451    2.1053   -3.8776 H   0  0  0  0  0
    0.4858    1.0666   -4.3002 H   0  0  0  0  0
    2.0791    0.3621   -3.9536 H   0  0  0  0  0
    0.4004    1.9329   -1.9318 H   0  0  0  0  0
   -0.7592   -0.1673   -2.6618 H   0  0  0  0  0
   -0.4018   -0.0732   -0.9447 H   0  0  0  0  0
    0.1129   -2.3100   -1.8631 H   0  0  0  0  0
    1.2536   -1.6150   -3.0130 H   0  0  0  0  0
    2.5875   -2.3646   -1.1448 H   0  0  0  0  0
    3.3654   -0.1849   -0.0856 H   0  0  0  0  0
    3.5203   -0.4223   -1.8494 H   0  0  0  0  0
    7.3877    1.3899    0.0379 H   0  0  0  0  0
    5.3007    0.5787   -1.2656 H   0  0  0  0  0
    1.2028    6.1432    1.2595 H   0  0  0  0  0
    3.5736    7.5778    1.5410 H   0  0  0  0  0
    1.9525   -5.9751    0.1948 H   0  0  0  0  0
    0.5121   -6.3931    2.1853 H   0  0  0  0  0
   -0.1550   -2.1223    2.3733 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  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  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 26 46  1  0  0  0
 27 28  3  0  0  0
M  END

>  <Chemical Name>
Orexin receptor antagonist 10

>  <PubChem CID>
71526300

>  <Formula>
C19H18N6O2S

>  <Molecular Weight>
394.453000

>  <IUPAC Name>
2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-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(SC=C2)N3N=CC=N3)OC4=NC=CC(=C4)C#N

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

>  <InChI Std. ID>
InChI=1S/C19H18N6O2S/c1-13-2-3-15(27-17-10-14(11-20)4-6-21-17)12-24(13)18(26)16-5-9-28-19(16)25-22-7-8-23-25/h4-10,13,15H,2-3,12H2,1H3/t13-,15-/m1/s1

>  <InChI Key>
CFLCOSGEEDANMY-UKRRQHHQSA-N

