Xanomeline
C14H23N3OS
131986-45-3 Copyright (C) 2024 ACS
 19 20  0  0  0  0  0  0  0  0999 V2000
    7.1821    3.4209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6885    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7190    4.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2253    3.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2559    5.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7622    4.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7926    5.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1516    2.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936    1.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718    0.7700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    3.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    5.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    5.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    6.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <cas.rn>
131986-45-3

> <cas.index.name>
Pyridine, 3-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1,2,5,6-tetrahydro-1-methyl-

> <molecular.formula>
C14H23N3OS

> <molecular.weight>
281.42

> <boiling.point.predicted>
396.997±42.00 °C    Press: 760.00 Torr

> <density.predicted>
1.102±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
7.341±0.40    Most Basic Temp: 25 °C

$$$$
