Mrv1572001261617162D          

 32 33  0  0  0  0            999 V2000
   -2.8579    2.4750    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
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    6.1875    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
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    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
   -3.5724    4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    8.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    8.6625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5901    8.9645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4151    7.5355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4631    7.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1131    7.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    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
   -9.2881    6.1875    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
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22 14  1  0  0  0  0
 23 16  1  0  0  0  0
 24 16  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 17  1  0  0  0  0
 28 10  1  0  0  0  0
 28 15  1  0  0  0  0
 29 13  2  0  0  0  0
 29 15  1  4  0  0  0
 30 13  1  0  0  0  0
 31 15  2  0  0  0  0
 32 11  1  0  0  0  0
 32 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017422

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)

> <INCHI_KEY>
PWPJGUXAGUPAHP-UHFFFAOYSA-N

> <FORMULA>
C17H8Cl2F8N2O3

> <MOLECULAR_WEIGHT>
511.15

> <EXACT_MASS>
509.9784228

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
37.73587522746343

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-[(2,6-difluorophenyl)(hydroxy)methylidene]urea

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
6.487507924

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.062777747192557

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1951001269668815

> <JCHEM_PKA_STRONGEST_BASIC>
-5.190838193082097

> <JCHEM_POLAR_SURFACE_AREA>
70.92

> <JCHEM_REFRACTIVITY>
96.94700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-[(2,6-difluorophenyl)(hydroxy)methylidene]urea

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lufenuron

> <CAS>
103055-07-8

> <TYPES>
Pesticide; PFAS

$$$$