Mrv1909 12161921122D          

  9  8  0  0  0  0            999 V2000
    0.3019   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  1  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_ID>
DB02423

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(=O)OP(O)([O-])=S

> <INCHI_IDENTIFIER>
InChI=1S/H4O6P2S/c1-7(2,3)6-8(4,5)9/h(H2,1,2,3)(H2,4,5,9)/p-1

> <INCHI_KEY>
HWTUHTNZLQJJEV-UHFFFAOYSA-M

> <FORMULA>
H3O6P2S

> <MOLECULAR_WEIGHT>
193.033

> <EXACT_MASS>
192.912556542

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.0397188894944396

> <JCHEM_AVERAGE_POLARIZABILITY>
12.048851325676612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
O-phosphono hydrogen phosphorothioate

> <JCHEM_LOGP>
-0.5520327173333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.0359498277240315

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8064189661325676

> <JCHEM_POLAR_SURFACE_AREA>
110.05000000000001

> <JCHEM_REFRACTIVITY>
32.394

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methylphosphonic acid ester group

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02423

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02603

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thiopyrophosphate

> <SYNONYMS>
Trihydrogen thiodiphosphate

$$$$