Mrv0541 09261217512D          
 
 25 27  0  0  0  0            999 V2000
    3.3826   -9.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826  -10.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970  -10.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116  -10.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116   -9.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970   -8.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5962  -10.3202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811   -9.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5962   -8.9853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970   -8.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -7.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681  -10.4777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8889   -9.6527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7139   -9.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8889   -8.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8889  -10.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1264   -8.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9513   -8.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3638   -8.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9513   -7.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1264   -7.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7139   -8.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8890   -8.2237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3697   -9.6626    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6632   -7.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3825

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC1=NC(F)=CC2=NC(=NN12)S(=O)(=O)NC1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H10Cl2FN5O3S/c1-2-24-13-17-9(16)6-10-18-12(19-21(10)13)25(22,23)20-11-7(14)4-3-5-8(11)15/h3-6,20H,2H2,1H3

> <INCHI_KEY>
QNXAVFXEJCPCJO-UHFFFAOYSA-N

> <FORMULA>
C13H10Cl2FN5O3S

> <MOLECULAR_WEIGHT>
406.22

> <EXACT_MASS>
404.98654352

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.92486399160276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.761012937666667

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.762825779232852

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0076506473478926

> <JCHEM_POLAR_SURFACE_AREA>
98.47999999999999

> <JCHEM_REFRACTIVITY>
101.2517

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3825

> <NAME>
Diclosulam

> <CAS>
145701-21-9

> <SYNONYMS>
2-[(2,6-Dichlorobenzyl)sulfonyl]-5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidine

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organofluoride; Ether; Amide; Herbicide; Synthetic Compound

$$$$