70638753
  -OEChem-05042411322D

 12 10  0     0  0  0  0  0  0999 V2000
    3.3122    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0691    3.7078    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3302    0.0000 Mg  0  0  0  0  0 15  0  0  0  0  0  0
    2.5000    3.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511    3.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    4.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    4.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956    5.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1245    5.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70638753

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
99

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCIABEACAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgQQQAAACACFwACAAABAAACIACFSEACAAAAAAAAIAAAAAEAAAAAAAAAAAAAAEAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H3NOS.ClH.Mg/c5-3-1-2-6-4-3;;/h1-2H,(H,4,5);1H;

> <PUBCHEM_IUPAC_INCHIKEY>
JCUWBHUERPQFJW-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
160.9552543

> <PUBCHEM_MOLECULAR_FORMULA>
C3H4ClMgNOS

> <PUBCHEM_MOLECULAR_WEIGHT>
161.89

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CSNC1=O.[Mg].Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CSNC1=O.[Mg].Cl

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
160.9552543

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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

> <PUBCHEM_BONDANNOTATIONS>
2  5  8
2  8  8
5  6  8
6  7  8
7  8  8

$$$$