16684434
  -OEChem-05042410152D

 23 22  0     0  0  0  0  0  0999 V2000
    3.7320   -0.7500    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
16684434

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
180

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMCBAAAAAAAAAAQAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgQAAAAADACA2AAyCYAAAACIAiDSCAACAAAkAAAIiBkACMgIJjKAFRCAMQAkwAEIiYeIyCCOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(2-carboxylatophenyl)sulfanyl-ethyl-mercury

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;[(2-carboxylatophenyl)thio]-ethylmercury

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;(2-carboxylatophenyl)sulfanyl-ethylmercury

> <PUBCHEM_IUPAC_NAME>
sodium;(2-carboxylatophenyl)sulfanyl-ethylmercury

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(2-carboxylatophenyl)sulfanyl-ethyl-mercury

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;[(2-carboxylatophenyl)thio]-ethyl-mercury

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H6O2S.C2H5.Hg.Na/c8-7(9)5-3-1-2-4-6(5)10;1-2;;/h1-4,10H,(H,8,9);1H2,2H3;;/q;;2*+1/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
RTKIYNMVFMVABJ-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
405.992739

> <PUBCHEM_MOLECULAR_FORMULA>
C9H9HgNaO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
404.82

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[Hg]SC1=CC=CC=C1C(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[Hg]SC1=CC=CC=C1C(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
65.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.992739

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
6  7  8
6  8  8
7  9  8
8  10  8
9  11  8

$$$$