Marvin  02171216082D          

 27 28  0  0  0  0            999 V2000
   19.0682   -6.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0640   -7.7706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7782   -8.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4966   -7.7778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5008   -6.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7865   -6.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2149   -6.9430    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9288   -6.5350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6212   -7.5668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7923   -7.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6395   -6.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3538   -6.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2111   -6.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9213   -6.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6353   -7.7706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7701   -9.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2108   -5.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9210   -5.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2067   -4.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5051   -6.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5003   -5.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7826   -5.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1107   -5.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0742   -6.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7920   -6.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3497   -5.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6354   -5.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1  2  2  0  0  0  0
 11 15  2  0  0  0  0
 20  7  1  0  0  0  0
  3 16  1  0  0  0  0
  7  8  1  0  0  0  0
 21 17  1  0  0  0  0
  2  3  1  0  0  0  0
 17 18  1  0  0  0  0
  7  9  2  0  0  0  0
  3  4  2  0  0  0  0
 17 19  2  0  0  0  0
  7 10  2  0  0  0  0
  4  5  1  0  0  0  0
  8 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
 12  1  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 20  2  0  0  0  0
  6  1  1  0  0  0  0
 12 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <ID>
CHEBI:9678

> <NAME>
tribenuron methyl

> <DEFINITION>
The methyl ester of tribenuron.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:39705

> <SYNONYM>
Tribenuron-methyl; Tribenuron methyl ester; Tribenuron methyl; Sulfmethmeton-methyl; METHYL 2-[4-METHOXY-6-METHYL-1,3,5-TRAZIN-2-YL(METHYL)CARBAMOYLSULFAMOYL]BENZOATE; methyl 2-[({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)amino]carbonyl}amino)sulfonyl]benzoate

> <IUPAC_NAME>
methyl 2-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)carbamoyl]sulfamoyl}benzoate

> <FORMULA>
C15H17N5O6S

> <MASS>
395.39000

> <MONOISOTOPIC_MASS>
395.08995

> <CHARGE>
0

> <SMILES>
COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1

> <INCHI>
InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)

> <INCHIKEY>
VLCQZHSMCYCDJL-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
101200-48-0

> <REAXYS_REGISTRY_NUMBER>
7447730

> <CHEMIDPLUS>
101200-48-0

> <KEGG_COMPOUND_ACCESSION>
C10962

> <PDBECHEM_ACCESSION>
1TB

> <PESTICIDES_ACCESSION>
tribenuron

> <PUBMED_CITATION>
20048324; 21277578; 21637929; 21983197; 22217454

$$$$