Mrv1652306031609452D          

 33 34  0  0  0  0            999 V2000
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    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
   -5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    8.6625    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
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    9.4875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.0125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   10.7250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   11.1375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1612   11.4395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9862   10.0105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0342    9.4875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6842    9.4875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    8.6625    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
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18  5  1  0  0  0  0
 19 10  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 22 11  1  0  0  0  0
 23 14  1  0  0  0  0
 24 16  1  0  0  0  0
 25 16  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 17  1  0  0  0  0
 29  8  1  4  0  0  0
 29 15  2  0  0  0  0
 30 13  2  0  0  0  0
 30 15  1  4  0  0  0
 31 13  1  0  0  0  0
 32 15  1  0  0  0  0
 33 12  1  0  0  0  0
 33 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045844

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H7Cl2F9N2O3/c18-5-4-8(29-15(32)30-13(31)9-6(20)2-1-3-7(9)21)11(22)10(19)12(5)33-17(27,28)14(23)16(24,25)26/h1-4,14H,(H2,29,30,31,32)

> <INCHI_KEY>
YTYGAJLZOJPJGH-UHFFFAOYSA-N

> <FORMULA>
C17H7Cl2F9N2O3

> <MOLECULAR_WEIGHT>
529.14

> <EXACT_MASS>
527.969001

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
38.02278951149823

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-C-hydroxycarbonimidoyl}imino)(2,6-difluorophenyl)methanol

> <ALOGPS_LOGP>
5.90

> <JCHEM_LOGP>
7.423966530666666

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.069293045031237

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8797655471449461

> <JCHEM_PKA_STRONGEST_BASIC>
-3.262062761626727

> <JCHEM_POLAR_SURFACE_AREA>
74.41000000000001

> <JCHEM_REFRACTIVITY>
98.11850000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-C-hydroxycarbonimidoyl}imino)(2,6-difluorophenyl)methanol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Noviflumuron

> <CAS>
121451-02-3

$$$$