
 Orexin receptor antagonist 17

 52 55  0  0  0  0  0  0  0  0999 V2000
   -0.0888    1.4270   -0.8664 C   0  0  0  0  0
    1.0475    0.5006   -0.4229 C   0  0  0  0  0
    1.0247   -0.8583   -1.1341 C   0  0  0  0  0
    1.3291   -0.7379   -2.6275 C   0  0  0  0  0
    2.5711    0.1116   -2.9473 C   0  0  0  0  0
    2.7337    1.3487   -2.0405 C   0  0  0  0  0
    2.3742    1.0969   -0.6370 N   0  0  0  0  0
    3.3126    1.3989    0.3538 C   0  0  0  0  0
    4.4599    1.7732    0.1170 O   0  0  0  0  0
    2.9761    1.2116    1.7801 C   0  0  0  0  0
    3.0660    2.2336    2.7279 C   0  0  0  0  0
    2.9171    1.9963    4.0735 N   0  0  0  0  0
    2.6676    0.7367    4.4738 C   0  0  0  0  0
    2.5921   -0.3351    3.6053 C   0  0  0  0  0
    2.7784   -0.0977    2.2458 C   0  0  0  0  0
    2.4711    0.4629    5.8111 O   0  0  0  0  0
    2.5379    1.6249    6.6344 C   0  0  0  0  0
    3.3034    3.5934    2.3424 N   0  0  0  0  0
    3.7449    4.5214    3.2520 N   0  0  0  0  0
    3.8668    5.6182    2.5056 C   0  0  0  0  0
    3.4044    5.3668    1.2140 C   0  0  0  0  0
    2.9969    4.1006    1.1101 N   0  0  0  0  0
    3.7416   -0.7213   -2.8299 O   0  0  0  0  0
    4.7281   -0.4133   -3.7496 C   0  0  0  0  0
    4.3795    0.1004   -4.9488 N   0  0  0  0  0
    5.3672    0.3621   -5.8281 C   0  0  0  0  0
    6.7020    0.1263   -5.5639 C   0  0  0  0  0
    7.0351   -0.4197   -4.3244 C   0  0  0  0  0
    6.0325   -0.7043   -3.3978 C   0  0  0  0  0
    8.4088   -0.6802   -4.0096 C   0  0  0  0  0
    9.5229   -0.8886   -3.7764 N   0  0  0  0  0
   -0.0263    2.3867   -0.3427 H   0  0  0  0  0
   -1.0603    0.9766   -0.6371 H   0  0  0  0  0
   -0.0711    1.6390   -1.9395 H   0  0  0  0  0
    0.8794    0.3212    0.6398 H   0  0  0  0  0
    0.0513   -1.3435   -0.9960 H   0  0  0  0  0
    1.7737   -1.5181   -0.6774 H   0  0  0  0  0
    1.4464   -1.7450   -3.0466 H   0  0  0  0  0
    0.4594   -0.2911   -3.1237 H   0  0  0  0  0
    2.4263    0.4590   -3.9763 H   0  0  0  0  0
    3.7558    1.7347   -2.1097 H   0  0  0  0  0
    2.0756    2.1498   -2.3942 H   0  0  0  0  0
    2.4129   -1.3361    3.9819 H   0  0  0  0  0
    2.7852   -0.9361    1.5542 H   0  0  0  0  0
    2.3517    1.3125    7.6667 H   0  0  0  0  0
    1.7625    2.3502    6.3633 H   0  0  0  0  0
    3.5336    2.0800    6.5984 H   0  0  0  0  0
    4.2643    6.5259    2.9379 H   0  0  0  0  0
    3.3367    6.0307    0.3640 H   0  0  0  0  0
    5.0451    0.7788   -6.7789 H   0  0  0  0  0
    7.4568    0.3617   -6.3086 H   0  0  0  0  0
    6.2562   -1.1270   -2.4249 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 18  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 49  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 50  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 29 52  1  0  0  0
 30 31  3  0  0  0
M  END

>  <Chemical Name>
Orexin receptor antagonist 17

>  <PubChem CID>
71526393

>  <Formula>
C21H21N7O3

>  <Molecular Weight>
419.445000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C21H21N7O3/c1-14-3-4-16(31-19-11-15(12-22)7-8-23-19)13-27(14)21(29)17-5-6-18(30-2)26-20(17)28-24-9-10-25-28/h5-11,14,16H,3-4,13H2,1-2H3/t14-,16-/m1/s1

>  <InChI Key>
DGACJWNMJQVDSN-GDBMZVCRSA-N

