Marvin  04090911552D          

 17 18  0  0  0  0            999 V2000
   -2.4161    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    0.6188    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2726    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    1.7023    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  2  10   1  17  -1
M  END
> <ID>
CHEBI:52295

> <NAME>
thionine

> <DEFINITION>
An organic chloride salt composed of 3,7-diaminophenothiazin-5-ium and chloride ions in a 1:1 ratio. A strongly metachromatic dye, useful for the staining of acid mucopolysaccharides. It is also a common nuclear stain and can be used for the demonstration of Nissl substance in nerve cells of the CNS.

> <STAR>
3

> <SYNONYM>
Thionin; Lauthsches violett; Lauth's Violet; Katalysin; Cyanine; C.I. 52000

> <IUPAC_NAME>
3,7-diaminophenothiazin-5-ium chloride

> <FORMULA>
C12H10ClN3S

> <MASS>
263.74600

> <MONOISOTOPIC_MASS>
263.02840

> <CHARGE>
0

> <SMILES>
[Cl-].Nc1ccc2nc3ccc(N)cc3[s+]c2c1

> <INCHI>
InChI=1S/C12H10N3S.ClH/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;/h1-6H,13-14H2;1H/q+1;/p-1

> <INCHIKEY>
ANRHNWWPFJCPAZ-UHFFFAOYSA-M

> <CAS_REGISTRY_NUMBER>
581-64-6

> <REAXYS_REGISTRY_NUMBER>
3921370

> <CHEMIDPLUS>
581-64-6

$$$$