Mrv0541 08291403452D          

 26 27  0  0  0  0            999 V2000
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    4.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1835    2.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4976    4.8550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0039    2.9400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8479    2.1001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    2.8920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    2.7205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985    3.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 16  8  1  0  0  0  0
 17 12  1  0  0  0  0
 18  9  1  0  0  0  0
 19 15  1  0  0  0  0
 20 15  1  0  0  0  0
 21 13  2  0  0  0  0
 22  2  1  0  0  0  0
 22 14  1  0  0  0  0
 22 21  1  0  0  0  0
 23 11  2  0  0  0  0
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 24 11  1  0  0  0  0
 25  6  1  0  0  0  0
 25 10  1  0  0  0  0
 26 14  1  0  0  0  0
 26 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4531

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)COC1=C(Cl)C=C(F)C(=C1)C1=NN(C)C(OC(F)F)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3

> <INCHI_KEY>
APTZNLHMIGJTEW-UHFFFAOYSA-N

> <FORMULA>
C15H13Cl2F3N2O4

> <MOLECULAR_WEIGHT>
413.176

> <EXACT_MASS>
412.020446943

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
35.704170927086935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-{2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-4-fluorophenoxy}acetate

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.466364890333333

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.7069593171887261

> <JCHEM_POLAR_SURFACE_AREA>
62.58000000000001

> <JCHEM_REFRACTIVITY>
97.34250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyraflufen-ethyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4531

> <NAME>
Pyraflufen-ethyl

> <CAS>
129630-19-9

> <SYNONYMS>
ethyl 2-chloro-5-(4-chloro-5-difluoromethoxy-1-methylpyrazol-3-yl)-4-fluorophenoxyacetate, ethyl [2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-4-fluorophenoxy]acetate

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organofluoride; Ether; Ester; Herbicide; Synthetic Compound

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