67585685
  -OEChem-04192407292D

 16 15  0     1  0  0  0  0  0999 V2000
    3.5929    2.2382    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841    4.8548    0.0000 Mg  0  0  0  0  0 15  0  0  0  0  0  0
    0.5897    1.6473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    0.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839    1.2872    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5929    2.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    1.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869    0.6748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    2.8548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    2.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2119    0.7502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683    1.5393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67585685

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
106

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMABAACAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACALAAggIAACQCAAAAABAABAAAIGIAAACAAAgACAAQAAAEAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H7NO2S.Mg/c6-4(7)3-1-8-2-5-3;/h3,5H,1-2H2,(H,6,7);

> <PUBCHEM_IUPAC_INCHIKEY>
AGGRYORHHGXLCM-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
157.0047913

> <PUBCHEM_MOLECULAR_FORMULA>
C4H7MgNO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
157.48

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(NCS1)C(=O)O.[Mg]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(NCS1)C(=O)O.[Mg]

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
157.0047913

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  9  3

$$$$