9298
  -OEChem-03191914373D

 24 24  0     0  0  0  0  0  0999 V2000
   -0.6271   -3.1981    0.2533 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    2.6912   -0.0805 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7415    0.2061   -0.2013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1505    0.7016   -2.1334 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215    0.2538   -0.2365 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443   -0.7018    0.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -0.5551    0.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    1.4884    0.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   -0.4980    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900   -1.5699    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747    0.8100    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    1.0476    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585   -1.3324    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351   -0.0236   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662   -1.8846   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119    2.5650    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1039    1.6601    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527   -2.1693   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888   -2.2544    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -1.9099   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -2.5274    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    3.1285    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    3.2273   -0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132    2.1910    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11456

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JHJOOSLFWRRSGU-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$