22 21  0  0  0  0  0  0  0  0999 V2000
   21.6932  -17.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9128  -16.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6932  -18.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4737  -16.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1207  -17.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9128  -19.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2600  -17.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1207  -18.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3402  -16.3157    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
   18.0405  -16.3274    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   19.2600  -18.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7988  -15.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6750  -15.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1630  -17.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8326  -17.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0405  -14.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9256  -16.8002    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   31.5601  -16.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8672  -15.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.3086  -16.8002    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   30.8191  -15.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9256  -18.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  3  6  2  0     0  0
  4  7  1  0     0  0
  5  8  2  0     0  0
  5  9  1  0     0  0
  7 10  1  0     0  0
  7 11  2  0     0  0
  9 12  1  0     0  0
  9 13  1  0     0  0
  9 14  1  0     0  0
 10 15  1  0     0  0
 10 16  1  0     0  0
  6  8  1  0     0  0
 17 18  1  0     0  0
 17 19  2  0     0  0
 17 20  1  0     0  0
 18 21  1  0     0  0
 17 22  2  0     0  0
M  CHG  2   9   1  20  -1
M  END
> <ID>
CHEBI:7516

> <NAME>
neostigmine methyl sulfate

> <STAR>
2

> <SYNONYM>
Prostigmin (TN); Neostigmine methylsulfate

> <FORMULA>
C12H19N2O2.CH3O4S

> <MASS>
334.390

> <MONOISOTOPIC_MASS>
334.11986

> <CHARGE>
0

> <SMILES>
COS([O-])(=O)=O.CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C

> <INCHI>
InChI=1S/C12H19N2O2.CH4O4S/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;1-5-6(2,3)4/h6-9H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1

> <INCHIKEY>
OSZNNLWOYWAHSS-UHFFFAOYSA-M

> <CAS_REGISTRY_NUMBER>
51-60-5

> <KEGG_COMPOUND_ACCESSION>
C08200

> <KEGG_DRUG_ACCESSION>
D00998

$$$$