Ketcher 07191616582D 1   1.00000     0.00000     0

 22 19  0     0  0            999 V2000
    9.3996   -9.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5335   -8.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6675   -9.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5335   -7.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8014   -8.8734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6675  -10.3733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6675   -7.3733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8014   -7.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9354   -7.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2657   -7.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2166   -7.5643    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2166   -9.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5257  -10.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8044   -8.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8044   -8.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3044   -7.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3044   -7.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2657   -8.8733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3996   -6.0391    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3996   -6.0391    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6627  -11.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7109  -11.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0     0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  2  4  2  0     0  0
  3  5  2  0     0  0
  3  6  1  0     0  0
  4  7  1  0     0  0
  5  8  1  0     0  0
  8  9  1  0     0  0
  7  8  2  0     0  0
 11 14  1  0     0  0
 11 10  1  0     0  0
 14 12  2  0     0  0
 12 18  1  0     0  0
 18 10  2  0     0  0
 12 13  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
M  CHG  4   6   1  18   1  19  -1  20  -1
M  END
> <ID>
CHEBI:132751

> <NAME>
thiamine hydrochloride dihydrate

> <DEFINITION>
A hydrate that is the dihydrate form of thiamine hydrochloride.

> <STAR>
3

> <SYNONYM>
thiamine(2+) dichloride dihydrate; thiamine dichloride dihydrate; thiamine chloride hydrochloride dihydrate

> <IUPAC_NAME>
3-[(4-azaniumyl-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride--water (1/2); 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride hydrochloride--water (1/2)

> <FORMULA>
C12H22Cl2N4O3S

> <MASS>
373.301

> <MONOISOTOPIC_MASS>
372.07897

> <CHARGE>
0

> <SMILES>
C([N+]=1C(=C(SC1)CCO)C)C=2C(=NC(C)=NC2)[NH3+].[Cl-].[Cl-].O.O

> <INCHI>
InChI=1S/C12H17N4OS.2ClH.2H2O/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H;2*1H2/q+1;;;;/p-1

> <INCHIKEY>
RPZJDTJFVDDXGI-UHFFFAOYSA-M

$$$$