62648
 OpenBabel05082101102D

 20 17  0  0  0  0  0  0  0  0999 V2000
    3.9399    0.8660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.3660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    0.3660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.4040    1.8660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4399    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380    2.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.6530    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2389    4.7690    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0739    2.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.1899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7759    5.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7020    4.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289    5.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489    4.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  CHG  4   5  -1   6  -1  11   1  12   1
M  END
>  <PUBCHEM_COMPOUND_CID>
62648

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
206

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccADPABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQBAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
diammonium;sulfonatooxy sulfate

>  <PUBCHEM_IUPAC_CAS_NAME>
diammonium;sulfonatooxy sulfate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
diazanium;sulfonatooxy sulfate

>  <PUBCHEM_IUPAC_NAME>
diazanium;sulfonatooxy sulfate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diazanium;sulfonatooxy sulfate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diammonium;sulfato sulfate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/2H3N.H2O8S2/c;;1-9(2,3)7-8-10(4,5)6/h2*1H3;(H,1,2,3)(H,4,5,6)

>  <PUBCHEM_IUPAC_INCHIKEY>
ROOXNKNUYICQNP-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
227.972208

>  <PUBCHEM_MOLECULAR_FORMULA>
H8N2O8S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
228.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
[NH4+].[NH4+].[O-]S(=O)(=O)OOS(=O)(=O)[O-]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
[NH4+].[NH4+].[O-]S(=O)(=O)OOS(=O)(=O)[O-]

>  <PUBCHEM_CACTVS_TPSA>
152

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
227.972208

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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

$$$$
