5289158
  -OEChem-12161916123D

 12 11  0     1  0  0  0  0  0999 V2000
    2.9165   -1.2999    0.0229 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855   -0.0860   -0.0792 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900    0.0430    0.0797 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.0147   -0.6541    0.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    0.8916    1.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -1.3478    0.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    0.7978   -1.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496    0.5526   -1.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384    1.1028    1.1593 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7818    1.5775   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4774    1.4443    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -1.2643    0.1674 H   0  0  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  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_ID>
DB02423

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$