23673663
 OpenBabel05082101102D

 11  9  0  0  0  0  0  0  0  0999 V2000
    6.3301    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
23673663

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
103

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAMCBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAACASEwACACAAAAAQIAICQCAIAAAAAAAAAAAFAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;2-oxo-3-sulfanyl-propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
sodium;3-mercapto-2-oxopropanoate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;2-oxo-3-sulfanylpropanoate

>  <PUBCHEM_IUPAC_NAME>
sodium;2-oxo-3-sulfanylpropanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2-oxidanylidene-3-sulfanyl-propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2-keto-3-mercapto-propionate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H4O3S.Na/c4-2(1-7)3(5)6;/h7H,1H2,(H,5,6);/q;+1/p-1

>  <PUBCHEM_IUPAC_INCHIKEY>
CODUSAVZTZYYDD-UHFFFAOYSA-M

>  <PUBCHEM_EXACT_MASS>
141.970059

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H3NaO3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
142.11

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

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

>  <PUBCHEM_CACTVS_TPSA>
58.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
141.970059

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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

$$$$
