26188
  -OEChem-04252421112D

 11  8  0     0  0  0  0  0  0999 V2000
    4.0000    0.1340    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.8660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.8660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0000    0.1340    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0000    0.1340    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0000    1.1340    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  2  0  0  0  0
M  CHG  5   1   4   4  -1   5  -1   6  -1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
26188

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
62.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAPABgAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
titanium(4+);disulfate

> <PUBCHEM_IUPAC_CAS_NAME>
titanium(4+);disulfate

> <PUBCHEM_IUPAC_NAME_MARKUP>
titanium(4+);disulfate

> <PUBCHEM_IUPAC_NAME>
titanium(4+);disulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
titanium(4+);disulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
titanium(4+);disulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2H2O4S.Ti/c2*1-5(2,3)4;/h2*(H2,1,2,3,4);/q;;+4/p-4

> <PUBCHEM_IUPAC_INCHIKEY>
HDUMBHAAKGUHAR-UHFFFAOYSA-J

> <PUBCHEM_EXACT_MASS>
239.8514000

> <PUBCHEM_MOLECULAR_FORMULA>
O8S2Ti

> <PUBCHEM_MOLECULAR_WEIGHT>
240.00

> <PUBCHEM_OPENEYE_CAN_SMILES>
[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Ti+4]

> <PUBCHEM_OPENEYE_ISO_SMILES>
[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Ti+4]

> <PUBCHEM_CACTVS_TPSA>
177

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
239.8514000

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$