
 carbachol

 26 24  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    3.1206   -0.2039    0.1894 N   0  0  0  0  0
    3.3625   -1.0294    1.4572 C   0  0  0  0  0
    3.6274   -0.9605   -1.0314 C   0  0  0  0  0
    3.7450    1.1928    0.3537 C   0  0  0  0  0
    3.5911    2.1282   -0.8540 C   0  0  0  0  0
    4.1639    3.4240   -0.5756 O   0  0  0  0  0
    5.5110    3.4807   -0.6235 C   0  0  0  0  0
    6.2626    2.5454   -0.8400 O   0  0  0  0  0
    5.9262    4.7421   -0.3789 N   0  0  0  0  0
    1.0000    0.0000    0.0000 Cl  0  0  0  0  0
    0.8974    0.6685   -1.5325 H   0  0  0  0  0
    0.6895    1.0044    1.3041 H   0  0  0  0  0
    0.5431   -1.6047    0.1495 H   0  0  0  0  0
    2.9540   -0.4883    2.3159 H   0  0  0  0  0
    4.4435   -1.1552    1.5708 H   0  0  0  0  0
    2.8835   -2.0067    1.3426 H   0  0  0  0  0
    3.3435   -0.4210   -1.9385 H   0  0  0  0  0
    3.1884   -1.9632   -1.0321 H   0  0  0  0  0
    4.7164   -1.0284   -0.9531 H   0  0  0  0  0
    4.8049    1.0226    0.5739 H   0  0  0  0  0
    3.3097    1.6502    1.2511 H   0  0  0  0  0
    2.5415    2.3218   -1.0851 H   0  0  0  0  0
    4.0500    1.7161   -1.7591 H   0  0  0  0  0
    5.2456    5.4761   -0.2578 H   0  0  0  0  0
    6.9118    4.9550   -0.4230 H   0  0  0  0  0
  1  2  1  0  0  0
  1 12  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 15  1  0  0  0
  3 16  1  0  0  0
  3 17  1  0  0  0
  4 18  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6 23  1  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
M  CHG  2   2   1  11  -1
M  END

>  <Chemical Name>
carbachol

>  <PubChem CID>
5831

>  <Formula>
C6H15ClN2O2

>  <Molecular Weight>
182.648000

>  <IUPAC Name>
2-carbamoyloxyethyl(trimethyl)azanium;chloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C[N+](C)(C)CCOC(=O)N.[Cl-]

>  <Isomeric SMILES>
C[N+](C)(C)CCOC(=O)N.[Cl-]

>  <InChI Std. ID>
InChI=1S/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H

>  <InChI Key>
AIXAANGOTKPUOY-UHFFFAOYSA-N

