Mrv1572004221605242D          

 33 35  0  0  0  0            999 V2000
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    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
    4.2868    2.4750    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
    0.7145    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  2  0  0  0  0
 15  7  1  0  0  0  0
 15 11  2  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 20  9  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 20  1  0  0  0  0
 26 20  1  0  0  0  0
 27 20  1  0  0  0  0
 28  8  2  0  0  0  0
 28 18  1  0  0  0  0
 29 10  1  4  0  0  0
 29 19  2  0  0  0  0
 30 17  2  0  0  0  0
 30 19  1  4  0  0  0
 31 17  1  0  0  0  0
 32 19  1  0  0  0  0
 33 15  1  0  0  0  0
 33 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019081

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(N=C(O)C1=C(F)C=CC=C1F)=NC1=CC(OC2=C(Cl)C=C(C=N2)C(F)(F)F)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H10Cl2F5N3O3/c21-11-5-4-10(29-19(32)30-17(31)16-13(23)2-1-3-14(16)24)7-15(11)33-18-12(22)6-9(8-28-18)20(25,26)27/h1-8H,(H2,29,30,31,32)

> <INCHI_KEY>
YOWNVPAUWYHLQX-UHFFFAOYSA-N

> <FORMULA>
C20H10Cl2F5N3O3

> <MOLECULAR_WEIGHT>
506.21

> <EXACT_MASS>
505.0019374

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
41.55988247837403

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(4-chloro-3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)-C-hydroxycarbonimidoyl]imino}(2,6-difluorophenyl)methanol

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
7.129864861333333

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.412946078646077

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2104293142570115

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8435931614679316

> <JCHEM_POLAR_SURFACE_AREA>
87.30000000000001

> <JCHEM_REFRACTIVITY>
111.52440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(4-chloro-3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)-C-hydroxycarbonimidoyl]imino}(2,6-difluorophenyl)methanol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fluazuron

> <CAS>
86811-58-7

$$$$