Mrv0541 09261217452D          
 
 27 28  0  0  0  0            999 V2000
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   20.5799  -10.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8689  -10.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4048   -8.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0964  -11.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0964  -10.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM004562

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(OC)=CC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)

> <INCHI_KEY>
NSWAMPCUPHPTTC-UHFFFAOYSA-N

> <FORMULA>
C15H15ClN4O6S

> <MOLECULAR_WEIGHT>
414.821

> <EXACT_MASS>
414.040082629

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.37918779706724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-({[(4-chloro-6-methoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)benzoate

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.852152567333333

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.19639337448968

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.456392974672886

> <JCHEM_PKA_STRONGEST_BASIC>
-0.11986511089420782

> <JCHEM_POLAR_SURFACE_AREA>
136.57999999999998

> <JCHEM_REFRACTIVITY>
98.94059999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorimuron-ethyl

> <JCHEM_VEBER_RULE>
0

> <NAME>
Chlorimuron ethyl

> <CAS>
90982-32-4

> <SYNONYMS>
Chlorimuron-ethyl; ethyl 2-({[(4-chloro-6-methoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)benzoate; Ethyl-2-((((4-chloro-6-methoxyprimidin-2-yl)-carbony

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