23662381
 OpenBabel05082101102D

  9  7  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4675   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
23662381

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
111

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAMCBAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAQgAAAAAAAAAACAAAAAAAIAAAAAAHAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;iodomethanesulfonate

>  <PUBCHEM_IUPAC_CAS_NAME>
sodium;iodomethanesulfonate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;iodomethanesulfonate

>  <PUBCHEM_IUPAC_NAME>
sodium;iodomethanesulfonate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;iodanylmethanesulfonate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;iodomethanesulfonate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/CH3IO3S.Na/c2-1-6(3,4)5;/h1H2,(H,3,4,5);/q;+1/p-1

>  <PUBCHEM_IUPAC_INCHIKEY>
COCJIVDXXCJXND-UHFFFAOYSA-M

>  <PUBCHEM_EXACT_MASS>
243.86671

>  <PUBCHEM_MOLECULAR_FORMULA>
CH2INaO3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
243.99

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

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

>  <PUBCHEM_CACTVS_TPSA>
65.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
243.86671

>  <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>
3  4  7

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
