Mrv0541 04251301032D          

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M  END
> <DATABASE_ID>
T3D3875

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C1=C(C=C(CNS(C)(=O)=O)C=C1)S(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24)

> <INCHI_KEY>
NIFKBBMCXCMCAO-UHFFFAOYSA-N

> <FORMULA>
C17H21N5O9S2

> <MOLECULAR_WEIGHT>
503.507

> <EXACT_MASS>
503.078068675

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
47.968662260195345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-4-(methanesulfonamidomethyl)benzoate

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.5475628746666668

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.683674313215397

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.463309427575753

> <JCHEM_PKA_STRONGEST_BASIC>
1.676696634380636

> <JCHEM_POLAR_SURFACE_AREA>
191.98

> <JCHEM_REFRACTIVITY>
116.62079999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]aminosulfonyl}-4-(methanesulfonamidomethyl)benzoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3875

> <NAME>
Mesosulfuron-methyl

> <CAS>
208465-21-8

> <SYNONYMS>
Methyl 2-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-4-{[(methylsulfonyl)amino]methyl}benzoate; Methyl 2-[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-4-[[(methylsulfonyl)amino]methyl]benzoate; Methyl 2-{[(4,6-dimethoxy-2-pyrimidinyl)carbamoyl]sulfamoyl}-4-{[(methylsulfonyl)amino]methyl}benzoate; Methyl 2-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl}-4-{[(methylsulfonyl)amino]methyl}benzoate

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

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