Mrv1909 12101918502D          

 33 35  0  0  0  0            999 V2000
    3.2151    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    1.4990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565    0.3721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2315    1.8010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.3884    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.0865    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.5635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.5635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.8010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    0.6740    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  7  9  1  0  0  0  0
 18 19  1  0  0  0  0
  4  5  1  0  0  0  0
 15 20  1  0  0  0  0
  7 10  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  1  0  0  0  0
 21 22  2  0  0  0  0
  4 11  1  0  0  0  0
 21 23  1  0  0  0  0
  5  6  2  0  0  0  0
 23 24  1  0  0  0  0
  5 12  1  0  0  0  0
 24 25  2  0  0  0  0
  6  1  1  0  0  0  0
 24 26  1  0  0  0  0
 12 13  1  0  0  0  0
 26 27  2  0  0  0  0
  1  2  2  0  0  0  0
 27 28  1  0  0  0  0
 13 14  2  0  0  0  0
 28 29  2  0  0  0  0
  2  7  1  0  0  0  0
 29 30  1  0  0  0  0
 14 15  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
  3  4  2  0  0  0  0
 31 32  1  0  0  0  0
 15 16  2  0  0  0  0
 27 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15583

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C(OC2=NC=C(C=C2Cl)C(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H10Cl2F5N3O3/c21-11-5-4-10(29-19(32)30-17(31)16-13(23)2-1-3-14(16)24)7-15(11)33-18-12(22)6-9(8-28-18)20(25,26)27/h1-8H,(H2,29,30,31,32)

> <INCHI_KEY>
YOWNVPAUWYHLQX-UHFFFAOYSA-N

> <FORMULA>
C20H10Cl2F5N3O3

> <MOLECULAR_WEIGHT>
506.21

> <EXACT_MASS>
505.0019374

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
39.912057793609996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-chloro-3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)-1-(2,6-difluorobenzoyl)urea

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
5.968607386666667

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.10382176865985

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.047342024775265

> <JCHEM_PKA_STRONGEST_BASIC>
0.15106507312021558

> <JCHEM_POLAR_SURFACE_AREA>
80.32

> <JCHEM_REFRACTIVITY>
110.24759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
digoxigenin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15583

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fluazuron

> <SYNONYMS>
Fluazuron; Fluazuronum

> <INTERNATIONAL_BRANDS>
ACATAK

$$$$