Mrv1652305271900092D          

 21 22  0  0  0  0            999 V2000
    0.3296    2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    2.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    2.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    2.7220    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    1.0721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -0.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -0.2471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -2.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -2.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -2.7220    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546   -0.2471    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4921

> <DATABASE_NAME>
t3db

> <SMILES>
FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)

> <INCHI_KEY>
QQQYTWIFVNKMRW-UHFFFAOYSA-N

> <FORMULA>
C14H9ClF2N2O2

> <MOLECULAR_WEIGHT>
310.683

> <EXACT_MASS>
310.032061659

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
27.85334205687066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-chlorophenyl)-1-(2,6-difluorobenzoyl)urea

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.6096419426666664

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.298904517244438

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.053226826790652

> <JCHEM_PKA_STRONGEST_BASIC>
-8.930734578368822

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
75.07169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-chlorophenyl)-1-(2,6-difluorobenzoyl)urea

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4921

> <NAME>
Diflubenzuron

> <CAS>
35367-38-5

> <SYNONYMS>
1-(4-Chlorophenyl)-3-(2,6-difluorobenzoyl)urea; 1-(p-Chlorophenyl)-3-(2,6-difluorobenzoyl)-Urea; 1-(p-Chlorophenyl)-3-(2,6-difluorobenzoyl)urea; Astonex; Difluron; Dimilin; Dimilin G1; Dimilin G4; Dimilin ODC-45; Dimilin WP-25; Dioflubenzuron; Duphacid; Larvakil; Micromite; N-(((4-Chlorophenyl)amino)carbonyl)-2,6-difluorobenzamide; N-(4-Chlorophenyl)-N'-(2,6-difluorobenzoyl)urea; N-(4-Chlorophenylcarbamoyl)-2,6-difluorobenzamide; N-[(4-Chlorophenyl)carbamoyl]-2,6-difluorobenzamide; N-[[(4-Chlorophenyl)amino]carbonyl]-2,6-difluorobenzamide, 9CI; N-[[(4-Chlorophenyl)amno]carbonyl]-2,6-difluorobenzamide; Philips-duphar PH 60-40; Thompson Hayward 6040; Thompson-Hayward 6040; Thompson-hayward TH6040

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Organofluoride; Amide; Ester; Insecticide; Food Toxin; Metabolite; Synthetic Compound

$$$$