ISISHOST03240423172D 1   1.00000     0.00000  6604

 18 18  0     0  0            999 V2000
   -0.2517   -0.2724    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2517   -1.1035    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9655    0.1448    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6241   -0.2724    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2552    0.5207    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9655   -1.5138    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4690   -1.5138    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6862   -0.2724    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9655    0.9724    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0414    0.4379    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -0.9483    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4586    0.9414    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6862   -1.1035    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8759    0.4379    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4552    1.7690    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.4000   -1.5172    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3448    1.1069    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1655    2.1862    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  1  5  1  0     0  0
  2  6  1  0     0  0
  2  7  2  0     0  0
  3  8  1  0     0  0
  3  9  2  0     0  0
  4 10  1  0     0  0
  4 11  1  0     0  0
  5 12  1  0     0  0
  6 13  1  0     0  0
 10 14  1  0     0  0
 12 15  1  0     0  0
 13 16  2  0     0  0
 14 17  1  0     0  0
 15 18  1  0     0  0
  8 13  1  0     0  0
M  END
> <ID>
CHEBI:6831

> <NAME>
Methitural

> <STAR>
2

> <SYNONYM>
noraval; metigenal; methitural sodium; Methitural; diogenal

> <FORMULA>
C12H20N2O2S2

> <MASS>
288.432

> <MONOISOTOPIC_MASS>
288.09662

> <CHARGE>
0

> <SMILES>
CCCC(C)C1(CCSC)C(=O)NC(=S)NC1=O

> <INCHI>
InChI=1S/C12H20N2O2S2/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)

> <INCHIKEY>
KEMCRVSPPRNENL-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
467-43-6

> <KEGG_COMPOUND_ACCESSION>
C07558

$$$$