30556
  -OEChem-05132406042D

 52 50  0     1  0  0  0  0  0999 V2000
    3.7634   -2.0875    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    3.1756   -2.8965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9766    6.1326    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.8135   -6.3416    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.7242    2.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3888    5.3235    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9876    6.3416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389   -0.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -5.5326    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254    1.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9975    4.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8065    4.6190    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3065    3.0802    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6155    4.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065    3.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464    3.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097    4.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    5.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187    2.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943    5.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444   -0.3649    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3566   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457   -1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -4.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941    3.1772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1819    3.7791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255    4.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417    2.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9130    2.9513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548    4.3119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568    3.5307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380    3.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9113    5.2047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453    5.3419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    4.4759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203    5.7925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8543    5.9297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    5.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7421    1.2928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070    0.9946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237    0.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966   -0.9313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259   -0.7279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426   -1.5206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7793   -1.6352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5978   -1.9494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9121   -1.1308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130   -4.2560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963   -3.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2 26  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7 21  2  0  0  0  0
  8 23  1  0  0  0  0
  8 25  1  0  0  0  0
  9 27  1  0  0  0  0
 10 27  2  0  0  0  0
 11 20  1  0  0  0  0
 11 22  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  CHG  4   3   1   4   1   6  -1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
30556

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
504

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6ODBAAAAAAAAAAQAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAHgQQAAAADxTlwAaCCALABAAIAAGQGAAAAAAAAAAAAIEIAAACABIAgAAFAAAEFgCQAAGY33KPgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;carboxylatomethylsulfanyl-[3-[(3-carboxylato-2,2,3-trimethyl-cyclopentanecarbonyl)amino]-2-methoxy-propyl]mercury

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;(carboxylatomethylthio)-[3-[[(3-carboxylato-2,2,3-trimethylcyclopentyl)-oxomethyl]amino]-2-methoxypropyl]mercury

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;carboxylatomethylsulfanyl-[3-[(3-carboxylato-2,2,3-trimethylcyclopentanecarbonyl)amino]-2-methoxypropyl]mercury

> <PUBCHEM_IUPAC_NAME>
disodium;carboxylatomethylsulfanyl-[3-[(3-carboxylato-2,2,3-trimethylcyclopentanecarbonyl)amino]-2-methoxypropyl]mercury

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;[3-[(3-carboxylato-2,2,3-trimethyl-cyclopentyl)carbonylamino]-2-methoxy-propyl]-(2-oxidanidyl-2-oxidanylidene-ethyl)sulfanyl-mercury

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;(carboxylatomethylthio)-[3-[(3-carboxylato-2,2,3-trimethyl-cyclopentanecarbonyl)amino]-2-methoxy-propyl]mercury

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H24NO4.C2H4O2S.Hg.2Na/c1-9(19-5)8-15-11(16)10-6-7-14(4,12(17)18)13(10,2)3;3-2(4)1-5;;;/h9-10H,1,6-8H2,2-5H3,(H,15,16)(H,17,18);5H,1H2,(H,3,4);;;/q;;3*+1/p-3

> <PUBCHEM_IUPAC_INCHIKEY>
RQXWFEXQGWCOGQ-UHFFFAOYSA-K

> <PUBCHEM_EXACT_MASS>
607.090441

> <PUBCHEM_MOLECULAR_FORMULA>
C16H25HgNNa2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
606.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(CCC1(C)C(=O)[O-])C(=O)NCC(C[Hg]SCC(=O)[O-])OC)C.[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C(CCC1(C)C(=O)[O-])C(=O)NCC(C[Hg]SCC(=O)[O-])OC)C.[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
607.090441

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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

> <PUBCHEM_BONDANNOTATIONS>
13  19  3
14  20  3
23  22  3

$$$$