Mrv1652306031607172D          

 27 28  0  0  0  0            999 V2000
   -1.4884    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665    3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390    2.3690    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9731    0.6892    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226   -1.1407    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703   -0.9581    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052    0.0117    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.1161    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    5.4180    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.9891    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    3.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    2.6841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    4.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15 11  1  0  0  0  0
 16 11  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 12  1  0  0  0  0
 20 12  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  2  0  0  0  0
 23  6  2  0  0  0  0
 24  7  1  0  0  0  0
 24  9  1  0  0  0  0
 24 23  1  0  0  0  0
 25 10  1  0  0  0  0
 27  8  1  0  0  0  0
 27 12  1  0  0  0  0
 27 26  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043811

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(O)=N)S(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl2F6N4O2S/c13-4-1-3(11(15,16)17)2-5(14)7(4)24-9(21)8(6(23-24)10(22)25)27(26)12(18,19)20/h1-2H,21H2,(H2,22,25)

> <INCHI_KEY>
OPPWTDFHAFPGOT-UHFFFAOYSA-N

> <FORMULA>
C12H6Cl2F6N4O2S

> <MOLECULAR_WEIGHT>
455.16

> <EXACT_MASS>
453.949271

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
33.28636076570501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-trifluoromethanesulfinyl-1H-pyrazole-3-carboximidic acid

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
4.077083632229577

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.505382688162472

> <JCHEM_PKA_STRONGEST_BASIC>
2.6864997064760403

> <JCHEM_POLAR_SURFACE_AREA>
104.99000000000001

> <JCHEM_REFRACTIVITY>
97.95689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-trifluoromethanesulfinylpyrazole-3-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fipronil RPA 200766

> <CAS>
205650-69-7

$$$$