Mrv1909 12231917072D          

 17 16  0  0  0  0            999 V2000
   -0.7144    1.4842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.4842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.6592    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.6592    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -0.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -0.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  2  4  1  0  0  0  0
  4  3  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11497

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOP(=S)(OCC)OP(=S)(OCC)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3

> <INCHI_KEY>
XIUROWKZWPIAIB-UHFFFAOYSA-N

> <FORMULA>
C8H20O5P2S2

> <MOLECULAR_WEIGHT>
322.31

> <EXACT_MASS>
322.022740088

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.344192547111994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl {[diethoxy(sulfanylidene)-lambda5-phosphanyl]oxy}phosphonothioate

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
3.276911576333333

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
46.150000000000006

> <JCHEM_REFRACTIVITY>
78.43020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-trien-12-yl]butan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11497

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Sulfotep

> <SYNONYMS>
Bis(O,O-diethylphosphorothionic) anhydride; Dithion; Dithiophos; O,O,O,O-Tetraethyl dithiopyrophosphate; Sulfotepp; Sulphotepp; TEDP; TEDTP; Tetraethyl dithiopyrophosphate; Thiodiphosphate, tetraethyl ester

$$$$