Mrv1652307282022242D          

 12 12  0  0  0  0            999 V2000
    0.5678    2.7643    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    1.9393    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    1.9393    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3835

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC1=NC(=NS1)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C5H5Cl3N2OS/c1-2-11-4-9-3(10-12-4)5(6,7)8/h2H2,1H3

> <INCHI_KEY>
KQTVWCSONPJJPE-UHFFFAOYSA-N

> <FORMULA>
C5H5Cl3N2OS

> <MOLECULAR_WEIGHT>
247.53

> <EXACT_MASS>
245.918816603

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
20.98868906408139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.2424092253333328

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.670157011099842

> <JCHEM_POLAR_SURFACE_AREA>
35.010000000000005

> <JCHEM_REFRACTIVITY>
51.903800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
koban

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3835

> <NAME>
Etridiazole

> <CAS>
2593-15-9

> <SYNONYMS>
5-Ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole; 5-Ethoxy-3-trichloromethyl-1,2,4-thiadiazol; Aaterra; Banrot; Dwell; Echlomezol; Ethazol; Ethazole; Ethyl 3-(trichloromethyl)-1,2,4-thiadiazol-5-yl ether; Koban; Pansoil; Planvate; Terracoat; Terraflo; Terrazole; Truban

> <TYPES>
Organic Compound; Organochloride; Ether; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound; Fungicide

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