Mrv1652307282022142D          

 26 27  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
    2.1665    3.2361    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
   -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
    2.9512    3.4910    0.0000 N   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
    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
    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
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  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  3  3  0  0  0  0
 22 10  1  0  0  0  0
 23  7  2  0  0  0  0
 24  8  1  0  0  0  0
 24 10  1  0  0  0  0
 24 23  1  0  0  0  0
 26  9  1  0  0  0  0
 26 12  1  0  0  0  0
 26 25  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0798

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2

> <INCHI_KEY>
ZOCSXAVNDGMNBV-UHFFFAOYSA-N

> <FORMULA>
C12H4Cl2F6N4OS

> <MOLECULAR_WEIGHT>
437.148

> <EXACT_MASS>
435.938706104

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
31.599711084540594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
4.489138988666667

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.7417605768951298

> <JCHEM_POLAR_SURFACE_AREA>
84.69999999999999

> <JCHEM_REFRACTIVITY>
83.66349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fipronil

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0798

> <NAME>
Fipronil

> <CAS>
120068-37-3

> <SYNONYMS>
(RS)-5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4- (trifluoromethylsulfinyl)-1H-pyrazole-3-carbonitrile; Fluocyanobenpyrazole; Termidor

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Amine; Nitrile; Organofluoride; Household Toxin; Synthetic Compound

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