Mrv1652306031607252D          

 27 29  0  0  0  0            999 V2000
    5.0775   -2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    2.2902    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -0.1848    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    0.6402    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -0.9668    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565    0.3922    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -1.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -1.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  5  2  0  0  0  0
 14 10  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23 17  1  0  0  0  0
 24 14  1  4  0  0  0
 24 18  2  0  0  0  0
 25 16  2  0  0  0  0
 26  1  1  0  0  0  0
 26  8  1  0  0  0  0
 26 25  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043902

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C=C(C(O)=NC2=CC=CC=C2C2=CC(F)=C(F)C(F)=C2)C(=N1)C(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27)

> <INCHI_KEY>
SXSGXWCSHSVPGB-UHFFFAOYSA-N

> <FORMULA>
C18H12F5N3O

> <MOLECULAR_WEIGHT>
381.306

> <EXACT_MASS>
381.090052833

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
32.726551682467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(difluoromethyl)-1-methyl-N-{3',4',5'-trifluoro-[1,1'-biphenyl]-2-yl}-1H-pyrazole-4-carboximidic acid

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
4.841822654666666

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8217440063954946

> <JCHEM_PKA_STRONGEST_BASIC>
0.28405695109945395

> <JCHEM_POLAR_SURFACE_AREA>
50.41

> <JCHEM_REFRACTIVITY>
101.76570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(difluoromethyl)-1-methyl-N-{3',4',5'-trifluoro-[1,1'-biphenyl]-2-yl}pyrazole-4-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fluxapyroxad

> <CAS>
907204-31-3

$$$$