Mrv1902 03191918372D          

 16 16  0  0  0  0            999 V2000
   -1.4290    2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2376    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4752    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.6501    0.0000 Cl  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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11456

> <DATABASE_NAME>
drugbank

> <SMILES>
COP(=S)(OC)OC1=CC(Cl)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H8Cl3O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3

> <INCHI_KEY>
JHJOOSLFWRRSGU-UHFFFAOYSA-N

> <FORMULA>
C8H8Cl3O3PS

> <MOLECULAR_WEIGHT>
321.53

> <EXACT_MASS>
319.8997354

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
26.736646172849976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-dimethyl O-2,4,5-trichlorophenyl phosphorothioate

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
4.473740407333333

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
70.2817

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ronnel

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB11456

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Ronnel

> <SYNONYMS>
Fenchlorphos; Fenclofos; Fenclofosum; Ronnel

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