13141
  -OEChem-05201315162D

 17 14  0     0  0  0  0  0  0999 V2000
    6.0010    0.2500    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  CHG  3   1   2   4  -1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
13141

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
37.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOABgAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAAAACEwACACAAAAAQIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;2-sulfanylacetate

> <PUBCHEM_IUPAC_CAS_NAME>
calcium;2-mercaptoacetate

> <PUBCHEM_IUPAC_NAME>
calcium;2-sulfanylacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;2-sulfanylethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;2-mercaptoacetate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C2H4O2S.Ca/c2*3-2(4)1-5;/h2*5H,1H2,(H,3,4);/q;;+2/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
CNYFJCCVJNARLE-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
221.933342

> <PUBCHEM_MOLECULAR_FORMULA>
C4H6CaO4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
222.29604

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)[O-])S.C(C(=O)[O-])S.[Ca+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)[O-])S.C(C(=O)[O-])S.[Ca+2]

> <PUBCHEM_CACTVS_TPSA>
82.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
221.933342

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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

$$$$