Mrv0541 08291403412D          

 28 29  0  0  0  0            999 V2000
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 16  2  1  4  0  0  0
 16 12  2  0  0  0  0
 17 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  4  0  0  0
 18 14  2  0  0  0  0
 19 12  1  0  0  0  0
 19 15  2  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 14  1  0  0  0  0
 22 11  2  0  0  0  0
 23 14  1  0  0  0  0
 26  3  1  0  0  0  0
 26 11  1  0  0  0  0
 27  4  1  0  0  0  0
 27 15  1  0  0  0  0
 28 10  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  2  0  0  0  0
 28 25  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4501

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC1=NC(=NC)N=C(N1)N=C(O)NS(=O)(=O)C1=CC=CC=C1C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N6O6S/c1-4-27-15-19-12(16-2)17-13(20-15)18-14(23)21-28(24,25)10-8-6-5-7-9(10)11(22)26-3/h5-8H,4H2,1-3H3,(H3,16,17,18,19,20,21,23)

> <INCHI_KEY>
ZINJLDJMHCUBIP-UHFFFAOYSA-N

> <FORMULA>
C15H18N6O6S

> <MOLECULAR_WEIGHT>
410.405

> <EXACT_MASS>
410.100853028

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.74065954811283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[({[6-ethoxy-4-(methylimino)-1,4-dihydro-1,3,5-triazin-2-yl]-C-hydroxycarbonimidoyl}amino)sulfonyl]benzoate

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.4092646050769249

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.5669243952519736

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7110640796656895

> <JCHEM_PKA_STRONGEST_BASIC>
0.026039343803753945

> <JCHEM_POLAR_SURFACE_AREA>
163.39999999999998

> <JCHEM_REFRACTIVITY>
97.86569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-({[4-ethoxy-6-(methylimino)-3H-1,3,5-triazin-2-yl]-C-hydroxycarbonimidoyl}aminosulfonyl)benzoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4501

> <NAME>
Ethametsulfuron methyl

> <CAS>
97780-06-8

> <SYNONYMS>
Benzoic acid, 2-[[[[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]carbonyl]amino]sulfonyl]-, methyl ester; ETHAMETSULFURON METHYL ESTER; Ethametsulfuron methyl, Methyl 2-((4-ethoxy-6-methylamino-1,3,5-triazin-2-yl)carbamoylsulfamoyl)benzoate

> <TYPES>
Organic Compound; Pesticide; Ether; Amide; Ester; Herbicide; Synthetic Compound

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