Mrv1572001261617272D          

 19 20  0  0  0  0            999 V2000
   -2.1232    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942    3.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    3.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    2.2374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  2  0  0  0  0
 15  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19  7  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11448

> <DATABASE_NAME>
drugbank

> <SMILES>
COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3

> <INCHI_KEY>
LMNZTLDVJIUSHT-UHFFFAOYSA-N

> <FORMULA>
C11H12NO4PS2

> <MOLECULAR_WEIGHT>
317.31

> <EXACT_MASS>
316.994537216

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
30.051931087561076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-dimethyl {[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]sulfanyl}phosphonothioate

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.1492087206666666

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.105988523377711

> <JCHEM_POLAR_SURFACE_AREA>
55.84

> <JCHEM_REFRACTIVITY>
79.7718

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
percolate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11448

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Phosmet

> <SYNONYMS>
Decemthion; Fosmet; O,O-Dimethyl phthalimidomethyl phosphorodithioate; O,O-Dimethyl S-(phthalimidomethyl) dithiophosphate; O,O-Dimethyl S-phthalimidomethyl phosphorodithioate; PMP; S-((1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl)phosphorodithioic acid O,O-dimethyl ester; S-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl] O,O-dimethyl dithiophosphate

$$$$