Mrv0541 04251301042D          

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    0.2093   -4.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9237   -5.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9237   -6.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2093   -3.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2197   -3.4208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3895

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC(C)=NC(NC(=O)NS(=O)(=O)C2=C(C=CC=C2)C(=O)OC2COC2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23)

> <INCHI_KEY>
IOXAXYHXMLCCJJ-UHFFFAOYSA-N

> <FORMULA>
C17H18N4O6S

> <MOLECULAR_WEIGHT>
406.413

> <EXACT_MASS>
406.094705018

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.12802856428908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
oxetan-3-yl 2-({[(4,6-dimethylpyrimidin-2-yl)carbamoyl]amino}sulfonyl)benzoate

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.129985584553903

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.556414233256348

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.497998337584404

> <JCHEM_PKA_STRONGEST_BASIC>
2.331687463684429

> <JCHEM_POLAR_SURFACE_AREA>
136.57999999999998

> <JCHEM_REFRACTIVITY>
99.4769

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxasulfuron

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3895

> <NAME>
Oxasulfuron

> <CAS>
144651-06-9

> <SYNONYMS>
3-Oxetanyl 2-[[[[(4,6-Dimethyl-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]benzoate; 3-Oxetanyl 2-{[(4,6-dimethyl-2-pyrimidinyl)carbamoyl]sulfamoyl}benzoate; Oxetan-3-yl 2-({[(4,6-dimethylpyrimidin-2-yl)carbamoyl]amino}sulfonyl)benzoate; Oxetan-3-yl 2-({[N-(4,6-dimethylpyrimidin-2-yl)carbamoyl]amino}sulfonyl)benzoate; Oxetan-3-yl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate; Oxetan-3-yl 2-{[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate

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

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