3270262
  -OEChem-04242412182D

 10  8  0     0  0  0  0  0  0999 V2000
    3.7320    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2320    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  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
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
3270262

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
130

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAMCBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAQAAAAAAACEQACAAAAAAAKAAAACAHAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;ethenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;ethenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;ethenesulfonate

> <PUBCHEM_IUPAC_NAME>
sodium;ethenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;ethenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;ethenesulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H4O3S.Na/c1-2-6(3,4)5;/h2H,1H2,(H,3,4,5);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
BWYYYTVSBPRQCN-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
129.97005941

> <PUBCHEM_MOLECULAR_FORMULA>
C2H3NaO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
130.10

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CS(=O)(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CS(=O)(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
129.97005941

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
2  3  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$