
 NEOSTIGMINE

 35 35  0  0  0  0  0  0  0  0999 V2000
    3.3577   -0.5389    1.1925 C   0  0  0  0  0
    4.2489   -0.6056    0.0451 N   0  0  0  0  0
    4.1618   -1.8021   -0.7724 C   0  0  0  0  0
    5.0362    0.4551   -0.3762 C   0  0  0  0  0
    5.7157    0.4396   -1.4000 O   0  0  0  0  0
    4.9834    1.5490    0.4948 O   0  0  0  0  0
    5.7154    2.7219    0.2201 C   0  0  0  0  0
    5.0954    3.9249    0.5360 C   0  0  0  0  0
    5.7759    5.1177    0.3161 C   0  0  0  0  0
    7.0621    5.1019   -0.2386 C   0  0  0  0  0
    7.6869    3.8909   -0.5796 C   0  0  0  0  0
    7.0180    2.6963   -0.2844 C   0  0  0  0  0
    9.0782    3.8663   -1.1969 N   0  0  0  0  0
    9.2320    2.6613   -2.1336 C   0  0  0  0  0
   10.0901    3.7857   -0.0679 C   0  0  0  0  0
    9.3278    5.1114   -2.0443 C   0  0  0  0  0
    3.5251    0.3502    1.8038 H   0  0  0  0  0
    3.5146   -1.4254    1.8137 H   0  0  0  0  0
    2.3258   -0.5269    0.8299 H   0  0  0  0  0
    4.3329   -2.6770   -0.1388 H   0  0  0  0  0
    4.8998   -1.8021   -1.5787 H   0  0  0  0  0
    3.1602   -1.8573   -1.2087 H   0  0  0  0  0
    4.0915    3.9354    0.9558 H   0  0  0  0  0
    5.3026    6.0643    0.5733 H   0  0  0  0  0
    7.5420    6.0647   -0.3778 H   0  0  0  0  0
    7.4815    1.7304   -0.4424 H   0  0  0  0  0
    8.4026    2.6599   -2.8479 H   0  0  0  0  0
    9.2656    1.7399   -1.5456 H   0  0  0  0  0
   10.1842    2.7607   -2.6653 H   0  0  0  0  0
    9.9789    4.6667    0.5720 H   0  0  0  0  0
   11.0917    3.7668   -0.5090 H   0  0  0  0  0
    9.9155    2.8685    0.5036 H   0  0  0  0  0
    9.4048    5.9880   -1.3952 H   0  0  0  0  0
    8.5157    5.2148   -2.7712 H   0  0  0  0  0
   10.2826    4.9873   -2.5663 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 20  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  9 10  2  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 26  1  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 14 27  1  0  0  0
 14 28  1  0  0  0
 14 29  1  0  0  0
 15 30  1  0  0  0
 15 31  1  0  0  0
 15 32  1  0  0  0
 16 33  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
M  CHG  1  13   1
M  END

>  <Chemical Name>
NEOSTIGMINE

>  <PubChem CID>
4456

>  <Formula>
C12H19N2O2+

>  <Molecular Weight>
223.296000

>  <IUPAC Name>
[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C

>  <Isomeric SMILES>
CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C

>  <InChI Std. ID>
InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1

>  <InChI Key>
ALWKGYPQUAPLQC-UHFFFAOYSA-N

