1117
  -OEChem-05302104132D

  5  4  0     0  0  0  0  0  0999 V2000
    2.8660    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3660    0.8660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
M  CHG  2   2  -1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
1117

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
62.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sulfate

> <PUBCHEM_IUPAC_NAME>
sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
QAOWNCQODCNURD-UHFFFAOYSA-L

> <PUBCHEM_XLOGP3_AA>
-1.5

> <PUBCHEM_EXACT_MASS>
95.95172965

> <PUBCHEM_MOLECULAR_FORMULA>
O4S-2

> <PUBCHEM_MOLECULAR_WEIGHT>
96.07

> <PUBCHEM_OPENEYE_CAN_SMILES>
[O-]S(=O)(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
[O-]S(=O)(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
88.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
95.95172965

> <PUBCHEM_TOTAL_CHARGE>
-2

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
