4479093
 OpenBabel05082101102D

 13 11  0  0  1  0  0  0  0  0999 V2000
    3.7320   -1.5000    0.0000 Au  0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  CHG  4   1   1   2  -1   3  -1   5  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
4479093

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
126

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBgOABAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAACACEwACACAAAAAAIAACQCAAAAAAAAAAAAAEAAAAAABAAAAAAAAAEAAAAAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
gold(1+);2-sulfidobutanedioate

>  <PUBCHEM_IUPAC_CAS_NAME>
gold(1+);2-sulfidobutanedioate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
gold(1+);2-sulfidobutanedioate

>  <PUBCHEM_IUPAC_NAME>
gold(1+);2-sulfidobutanedioate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
gold(1+);2-sulfanidylbutanedioate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
gold(1+);2-sulfidosuccinate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H6O4S.Au/c5-3(6)1-2(9)4(7)8;/h2,9H,1H2,(H,5,6)(H,7,8);/q;+1/p-3

>  <PUBCHEM_IUPAC_INCHIKEY>
XJHSMFDIQHVMCY-UHFFFAOYSA-K

>  <PUBCHEM_EXACT_MASS>
343.941775

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H3AuO4S-2

>  <PUBCHEM_MOLECULAR_WEIGHT>
344.1

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

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

>  <PUBCHEM_CACTVS_TPSA>
81.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.941775

>  <PUBCHEM_TOTAL_CHARGE>
-2

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
1  2  6

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
7  2  3

$$$$
