
 XANOMELINE

 42 43  0  0  0  0  0  0  0  0999 V2000
    0.7919    2.4964   -0.9749 C   0  0  0  0  0
    2.2299    2.9804   -1.0681 C   0  0  0  0  0
    2.8888    3.0558    0.3093 C   0  0  0  0  0
    4.3276    3.5637    0.2045 C   0  0  0  0  0
    5.0004    3.6359    1.5788 C   0  0  0  0  0
    6.4175    4.2034    1.4863 C   0  0  0  0  0
    7.2334    3.2773    0.7681 O   0  0  0  0  0
    8.5320    3.6538    0.6243 C   0  0  0  0  0
    8.8514    4.9431    0.7590 N   0  0  0  0  0
   10.4854    5.0075    0.4357 S   0  0  0  0  0
   10.7947    3.3979    0.1274 N   0  0  0  0  0
    9.6201    2.7597    0.2696 C   0  0  0  0  0
    9.5064    1.3288    0.0916 C   0  0  0  0  0
    8.6375    0.5305    0.7432 C   0  0  0  0  0
    8.6135   -0.9558    0.5280 C   0  0  0  0  0
    9.8475   -1.4757   -0.2256 C   0  0  0  0  0
   10.1543   -0.6141   -1.3740 N   0  0  0  0  0
   10.4922    0.7533   -0.9144 C   0  0  0  0  0
   11.2493   -1.1691   -2.1666 C   0  0  0  0  0
    0.3503    2.4273   -1.9741 H   0  0  0  0  0
    0.1838    3.1873   -0.3823 H   0  0  0  0  0
    0.7394    1.5064   -0.5108 H   0  0  0  0  0
    2.2459    3.9678   -1.5443 H   0  0  0  0  0
    2.7971    2.3000   -1.7139 H   0  0  0  0  0
    2.8812    2.0633    0.7759 H   0  0  0  0  0
    2.3094    3.7233    0.9587 H   0  0  0  0  0
    4.3289    4.5599   -0.2548 H   0  0  0  0  0
    4.9012    2.9031   -0.4565 H   0  0  0  0  0
    5.0367    2.6288    2.0120 H   0  0  0  0  0
    4.4048    4.2673    2.2481 H   0  0  0  0  0
    6.8141    4.3317    2.5013 H   0  0  0  0  0
    6.3810    5.1762    0.9807 H   0  0  0  0  0
    7.9265    0.9277    1.4602 H   0  0  0  0  0
    8.5526   -1.4599    1.4992 H   0  0  0  0  0
    7.7024   -1.2085   -0.0278 H   0  0  0  0  0
   10.7049   -1.5313    0.4590 H   0  0  0  0  0
    9.6361   -2.4986   -0.5608 H   0  0  0  0  0
   10.5203    1.3964   -1.8041 H   0  0  0  0  0
   11.4940    0.7608   -0.4618 H   0  0  0  0  0
   10.9777   -2.1563   -2.5567 H   0  0  0  0  0
   12.1729   -1.2721   -1.5854 H   0  0  0  0  0
   11.4567   -0.5342   -3.0350 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
M  END

>  <Chemical Name>
XANOMELINE

>  <PubChem CID>
60809

>  <Formula>
C14H23N3OS

>  <Molecular Weight>
281.418000

>  <IUPAC Name>
3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCOC1=NSN=C1C2=CCCN(C2)C

>  <Isomeric SMILES>
CCCCCCOC1=NSN=C1C2=CCCN(C2)C

>  <InChI Std. ID>
InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3

>  <InChI Key>
JOLJIIDDOBNFHW-UHFFFAOYSA-N

