Mrv1902 03141920512D          

 32 33  0  0  0  0            999 V2000
    4.2866    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.8562    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -0.6186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.8562    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.2061    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -1.8562    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.4436    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    0.2061    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011   -1.0313    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011   -0.2063    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.2063    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 13  2  1  0  0  0  0
  2  3  1  0  0  0  0
 15  3  1  0  0  0  0
  3  4  2  0  0  0  0
 14  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7 18  1  0  0  0  0
  7  8  1  0  0  0  0
 12  7  2  0  0  0  0
 26  8  1  0  0  0  0
  8 10  2  0  0  0  0
 20  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 19 11  1  0  0  0  0
 11 12  1  0  0  0  0
 16 15  1  0  0  0  0
 24 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 25 17  2  0  0  0  0
 31 20  1  0  0  0  0
 21 31  1  0  0  0  0
 29 21  1  0  0  0  0
 23 21  1  0  0  0  0
 22 31  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11424

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(C(F)(F)F)C(F)(F)OC1=C(Cl)C=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C(Cl)=C1

> <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>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
37.67616679945087

> <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-difluorobenzoyl)urea

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
6.120007119666667

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.86775886726513

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.016853815163655

> <JCHEM_PKA_STRONGEST_BASIC>
-5.209059989541666

> <JCHEM_POLAR_SURFACE_AREA>
67.43

> <JCHEM_REFRACTIVITY>
96.6253

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,6R,10S,11R,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11424

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Lufenuron

> <SYNONYMS>
1-(2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl)-3-(2,6-difluorobenzoyl)urea; Fluphenacur; Lufenuron; Lufenurone; Lufenuronum; N-({[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]amino}carbonyl)-2,6-difluorobenzamide

$$$$