Ketcher 11211914432D 1   1.00000     0.00000     0

 10  9  0     0  0            999 V2000
   -0.8661   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588   -0.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0     0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  4  6  1  0     0  0
  9  7  2  0     0  0
  9  8  1  0     0  0
  9 10  2  0     0  0
M  END
> <ID>
CHEBI:17228

> <NAME>
taurocyamine

> <DEFINITION>
The N-amidino derivative of taurine.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:9409; CHEBI:15198; CHEBI:26855

> <SYNONYM>
Taurocyamine; N-(aminoiminomethyl) taurine; guanidinoethane sulfonic acid; 2-{[amino(imino)methyl]amino}ethanesulfonic acid

> <IUPAC_NAME>
2-(carbamimidamido)ethanesulfonic acid

> <FORMULA>
C3H9N3O3S

> <MASS>
167.180

> <MONOISOTOPIC_MASS>
167.03646

> <CHARGE>
0

> <SMILES>
C(S(=O)(O)=O)CNC(=N)N

> <INCHI>
InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)

> <INCHIKEY>
JKLRIMRKZBSSED-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1775583

> <CAS_REGISTRY_NUMBER>
543-18-0

> <CHEMIDPLUS>
543-18-0

> <KEGG_COMPOUND_ACCESSION>
C01959

> <PDBECHEM_ACCESSION>
3S5

$$$$