Mrv1652307282022232D          

 32 33  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
   -6.4302    7.0125    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
   -7.1447    7.4250    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
   -7.1447    8.2500    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
   -4.2868    4.9500    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
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    7.8375    0.0000 C   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
   -9.2881    7.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9862    8.9645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1612    7.5355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    7.4250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1296    8.5520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3046    7.1230    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
  -10.0026    8.2500    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
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 11  5  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 17  1  0  0  0  0
 26 17  1  0  0  0  0
 27  7  1  4  0  0  0
 27 15  2  0  0  0  0
 28 13  2  0  0  0  0
 28 15  1  4  0  0  0
 29 13  1  0  0  0  0
 30 15  1  0  0  0  0
 31 11  1  0  0  0  0
 31 16  1  0  0  0  0
 32 14  1  0  0  0  0
 32 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4521

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)

> <INCHI_KEY>
NJPPVKZQTLUDBO-UHFFFAOYSA-N

> <FORMULA>
C17H9ClF8N2O4

> <MOLECULAR_WEIGHT>
492.705

> <EXACT_MASS>
492.012310133

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
36.90858289530697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}-C-hydroxycarbonimidoyl)imino](2,6-difluorophenyl)methanol

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
7.3992811

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.5258797375008175

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2329948254256307

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4747268992168356

> <JCHEM_POLAR_SURFACE_AREA>
83.64000000000001

> <JCHEM_REFRACTIVITY>
90.67640000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[({3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}-C-hydroxycarbonimidoyl)imino](2,6-difluorophenyl)methanol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4521

> <NAME>
Novaluron

> <CAS>
116714-46-6

> <SYNONYMS>
(RS)-1-[3-chloro-4-(1,1,2-trifluoro-2-trifluoromethoxyethoxy)phenyl]-3-(2,6-difluorobenzoyl)urea; N-[({3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}amino)carbonyl]-2,6-difluorobenzamide, Novaluron; Rimon

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organofluoride; Ether; Insecticide; Food Toxin; Synthetic Compound

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