Mrv1652307282022222D          

 26 27  0  0  0  0            999 V2000
    2.1434    4.5375    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
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    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
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   10.3125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   10.6145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    9.1855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    7.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    7.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    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
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  3  2  0  0  0  0
 11  4  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 16  1  0  0  0  0
 23 16  1  0  0  0  0
 24  6  1  4  0  0  0
 24 14  2  0  0  0  0
 25  8  2  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB006247

> <DATABASE_NAME>
CDB

> <SMILES>
OC(=NCCC1=C(Cl)C=C(C=N1)C(F)(F)F)C1=CC=CC=C1C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26)

> <INCHI_KEY>
KVDJTXBXMWJJEF-UHFFFAOYSA-N

> <FORMULA>
C16H11ClF6N2O

> <MOLECULAR_WEIGHT>
396.72

> <EXACT_MASS>
396.0464097

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.15425513895748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethyl}-2-(trifluoromethyl)benzene-1-carboximidic acid

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
5.052193259666667

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.123229250615574

> <JCHEM_PKA_STRONGEST_BASIC>
2.7140792293679405

> <JCHEM_POLAR_SURFACE_AREA>
45.480000000000004

> <JCHEM_REFRACTIVITY>
83.93990000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethyl}-2-(trifluoromethyl)benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB006247

> <GENERIC_NAME>
Fluopyram

$$$$