23 25  0  0  0  0  0  0  0  0999 V2000
   26.2528  -22.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4559  -22.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4559  -20.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2528  -20.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0497  -20.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0497  -22.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1205  -17.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8466  -18.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8466  -20.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1205  -16.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9174  -15.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7143  -16.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6435  -17.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6435  -20.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4404  -20.0242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4404  -18.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2373  -17.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0342  -18.6088    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.9634  -19.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1666  -20.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0724  -19.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8085  -17.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8085  -19.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  1  6  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  5  9  1  0     0  0
  7 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  8 13  1  0     0  0
  9 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 15 20  1  0     0  0
  9 21  1  0     0  0
 18 22  1  0     0  0
 18 23  1  0     0  0
M  CHG  1  18   1
M  END
> <ID>
CHEBI:5707

> <NAME>
Hexocyclium

> <STAR>
2

> <SYNONYM>
hexocyclium metilsulfate; hexocyclium methylsulfate; hexocyclium methyl sulfate; Hexocyclium

> <FORMULA>
C20H33N2O.HO4S

> <MASS>
317.490

> <MONOISOTOPIC_MASS>
317.25874

> <CHARGE>
1

> <SMILES>
C[N+]1(C)CCN(CC(O)(C2CCCCC2)c2ccccc2)CC1

> <INCHI>
InChI=1S/C20H33N2O/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3/q+1

> <INCHIKEY>
ZRYHPQCHHOKSMD-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
6004-98-4

> <KEGG_COMPOUND_ACCESSION>
C07811

$$$$