Mrv0541 05061308052D          

 23 24  0  0  0  0            999 V2000
    1.6119    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    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
    1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    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
    0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    0.7754    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    1.6153    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    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
    0.7145    3.4661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.7661    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  2  0  0  0  0
 17  8  1  0  0  0  0
 18  5  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 16  1  0  0  0  0
 20 11  2  0  0  0  0
 23  2  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  2  0  0  0  0
 23 22  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3924

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=NN(C(=O)N1C(F)F)C1=C(Cl)C=C(Cl)C(NS(C)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3

> <INCHI_KEY>
OORLZFUTLGXMEF-UHFFFAOYSA-N

> <FORMULA>
C11H10Cl2F2N4O3S

> <MOLECULAR_WEIGHT>
387.19

> <EXACT_MASS>
385.98187272

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.76146964338977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.0534389419999997

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.320682908268495

> <JCHEM_PKA_STRONGEST_BASIC>
-9.38467324422548

> <JCHEM_POLAR_SURFACE_AREA>
82.08000000000001

> <JCHEM_REFRACTIVITY>
79.03829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfentrazone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3924

> <NAME>
Sulfentrazone

> <CAS>
122836-35-5

> <SYNONYMS>
Authority; Boral; F 6285; FMC 6285; FMC 97285; N-[2,4-Dichloro-5-[4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl]phenyl]methanesulfonamide, 9CI; Sulphentrazone

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organofluoride; Amide; Food Toxin; Metabolite; Herbicide; Synthetic Compound

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