Mrv1652306031606072D          

 24 25  0  0  0  0            999 V2000
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 14  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 17 13  1  0  0  0  0
 18 13  1  0  0  0  0
 19 11  2  0  0  0  0
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 20 12  1  0  0  0  0
 20 19  1  0  0  0  0
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 22  9  1  0  0  0  0
 23  4  1  0  0  0  0
 23  8  1  0  0  0  0
 24 12  1  0  0  0  0
 24 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042722

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1N=C(C(Cl)=C1OC(F)F)C1=CC(OCC(O)=O)=C(Cl)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C13H9Cl2F3N2O4/c1-20-12(24-13(17)18)10(15)11(19-20)5-2-8(23-4-9(21)22)6(14)3-7(5)16/h2-3,13H,4H2,1H3,(H,21,22)

> <INCHI_KEY>
YXIIPOGUBVYZIW-UHFFFAOYSA-N

> <FORMULA>
C13H9Cl2F3N2O4

> <MOLECULAR_WEIGHT>
385.12

> <EXACT_MASS>
383.9891467

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
31.72378989091238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.841415796331243

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8797897406718853

> <JCHEM_PKA_STRONGEST_BASIC>
1.19476721562795

> <JCHEM_POLAR_SURFACE_AREA>
73.58000000000001

> <JCHEM_REFRACTIVITY>
87.82480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pyraflufen-ethyl (free acid; E1)

> <CAS>
129630-17-7

$$$$