Mrv1652306031609452D          

 29 30  0  0  0  0            999 V2000
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    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
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    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
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    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
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    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
    1.4289    4.9500    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
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    6.9020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.4730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   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
  3  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15  4  2  0  0  0  0
 16  3  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 15  1  0  0  0  0
 23 18  1  0  0  0  0
 24 18  1  0  0  0  0
 25 18  1  0  0  0  0
 26 10  1  0  0  0  0
 26 16  2  0  0  0  0
 27  7  1  0  0  0  0
 27 12  1  0  0  0  0
 28  5  1  0  0  0  0
 28 16  1  0  0  0  0
 29  6  1  0  0  0  0
 29 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045843

> <DATABASE_NAME>
chemdb

> <SMILES>
FC(F)(F)C1=CN=C(OCCCOC2=C(Cl)C=C(OCC=C(Cl)Cl)C=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2

> <INCHI_KEY>
AEHJMNVBLRLZKK-UHFFFAOYSA-N

> <FORMULA>
C18H14Cl4F3NO3

> <MOLECULAR_WEIGHT>
491.11

> <EXACT_MASS>
488.9679886

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
42.99699074512819

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-{2,6-dichloro-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenoxy}propoxy)-5-(trifluoromethyl)pyridine

> <ALOGPS_LOGP>
6.40

> <JCHEM_LOGP>
6.310213777666667

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.7492115113616755

> <JCHEM_POLAR_SURFACE_AREA>
40.58

> <JCHEM_REFRACTIVITY>
117.70420000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridalyl

> <JCHEM_VEBER_RULE>
0

> <NAME>
pyridalyl

> <CAS>
179101-81-6

$$$$