Mrv1572004251604412D          

 25 26  0  0  0  0            999 V2000
    0.8212    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    2.0602    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601   -0.3142    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923   -0.1317    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    0.8381    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 15  1  0  0  0  0
 20 15  1  0  0  0  0
 21 15  1  0  0  0  0
 22 12  2  0  0  0  0
 23  3  1  0  0  0  0
 23 13  1  0  0  0  0
 23 22  1  0  0  0  0
 24 14  2  0  0  0  0
 25  6  1  0  0  0  0
 25 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008234

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)OC(=O)C1=CC(C2=NN(C)C(=C2Br)C(F)(F)F)=C(F)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C15H12BrClF4N2O2/c1-6(2)25-14(24)7-4-8(10(18)5-9(7)17)12-11(16)13(15(19,20)21)23(3)22-12/h4-6H,1-3H3

> <INCHI_KEY>
FKLQIONHGSFYJY-UHFFFAOYSA-N

> <FORMULA>
C15H12BrClF4N2O2

> <MOLECULAR_WEIGHT>
443.62

> <EXACT_MASS>
441.970681

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
34.95541452133238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoate

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
5.524390347999999

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.9443075061594727

> <JCHEM_POLAR_SURFACE_AREA>
44.120000000000005

> <JCHEM_REFRACTIVITY>
99.41350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropazol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fluazolate

> <CAS>
174514-07-9

$$$$