3032998
  CDK     0813212310

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.6500   -0.8410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    2.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698    0.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    2.4910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413    1.4515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4609    1.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260    1.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    2.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0 
  2 15  1  0  0  0  0 
  2 16  1  0  0  0  0 
  3  8  1  0  0  0  0 
  4  8  2  0  0  0  0 
  5  9  1  0  0  0  0 
  5 11  1  0  0  0  0 
  5 12  1  0  0  0  0 
  6 10  1  0  0  0  0 
  6 15  1  0  0  0  0 
  7 11  2  0  0  0  0 
  7 13  1  0  0  0  0 
  8 12  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 14  1  0  0  0  0 
 12 13  2  0  0  0  0 
M  CHG  1   3  -1
M  CHG  1   8   1
M  END
> <ID>
CHEBI:177789

> <NAME>
Carnidazole

> <STAR>
2

> <IUPAC_NAME>
O-methyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate

> <FORMULA>
C8H12N4O3S

> <MASS>
244.270

> <MONOISOTOPIC_MASS>
244.06301

> <CHARGE>
0

> <SMILES>
S=C(OC)NCCN1C(=NC=C1[N+]([O-])=O)C

> <INCHI>
InChI=1S/C8H12N4O3S/c1-6-10-5-7(12(13)14)11(6)4-3-9-8(16)15-2/h5H,3-4H2,1-2H3,(H,9,16)

> <INCHIKEY>
OVEVHVURWWTPFC-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
42116-76-7

> <CHEMIDPLUS>
42116-76-7

> <KEGG_DRUG_ACCESSION>
D03408

$$$$