101626
  -OEChem-04202406022D

 35 33  0     1  0  0  0  0  0999 V2000
    3.4030   -0.0000    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 13  2  0  0  0  0
  5 15  2  0  0  0  0
  6 18  1  0  0  0  0
  6 35  1  0  0  0  0
  7 18  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101626

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
286

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACBThgAYDCALABgAIAAGQGAAAAAAAAAAAAIEIAACCABAAgAAFQAAMFyIQAAAnAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-(3-carboxypropanoylcarbamoylamino)-2-methoxy-propyl]mercury;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
[3-[[[(3-carboxy-1-oxopropyl)amino]-oxomethyl]amino]-2-methoxypropyl]mercury;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3-(3-carboxypropanoylcarbamoylamino)-2-methoxypropyl]mercury;hydrate

> <PUBCHEM_IUPAC_NAME>
[3-(3-carboxypropanoylcarbamoylamino)-2-methoxypropyl]mercury;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-methoxy-3-[(4-oxidanyl-4-oxidanylidene-butanoyl)carbamoylamino]propyl]mercury;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3-(3-carboxypropanoylcarbamoylamino)-2-methoxy-propyl]mercury;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H15N2O5.Hg.H2O/c1-6(16-2)5-10-9(15)11-7(12)3-4-8(13)14;;/h6H,1,3-5H2,2H3,(H,13,14)(H2,10,11,12,15);;1H2

> <PUBCHEM_IUPAC_INCHIKEY>
HXYLKKGRIDSMFL-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
451.079305

> <PUBCHEM_MOLECULAR_FORMULA>
C9H17HgN2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
449.83

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(CNC(=O)NC(=O)CCC(=O)O)C[Hg].O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(CNC(=O)NC(=O)CCC(=O)O)C[Hg].O

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
451.079305

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  3  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  3

$$$$