70638754
  -OEChem-05092400482D

 12  9  0     0  0  0  0  0  0999 V2000
    2.1783    0.5000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.4462    0.5000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.5691    3.7078    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122    0.0000    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511    3.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    4.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601    4.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956    5.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245    5.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
M  CHG  3   1  -1   2  -1   4   2
M  END
> <PUBCHEM_COMPOUND_CID>
70638754

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
99

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBCIABGACAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgQQQAAACACFwACAAABAAACIACFSEACAAAAAAAAIAAAAAEAAAAAAAAAAAAAAEAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
magnesium;isothiazol-3-one;dichloride

> <PUBCHEM_IUPAC_CAS_NAME>
magnesium;3-isothiazolone;dichloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
magnesium;1,2-thiazol-3-one;dichloride

> <PUBCHEM_IUPAC_NAME>
magnesium;1,2-thiazol-3-one;dichloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
magnesium;1,2-thiazol-3-one;dichloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
magnesium;4-isothiazolin-3-one;dichloride

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

> <PUBCHEM_IUPAC_INCHIKEY>
PMHRIYGOFMQLMR-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
194.9162820

> <PUBCHEM_MOLECULAR_FORMULA>
C3H3Cl2MgNOS

> <PUBCHEM_MOLECULAR_WEIGHT>
196.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CSNC1=O.[Mg+2].[Cl-].[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CSNC1=O.[Mg+2].[Cl-].[Cl-]

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.9162820

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  6  8
3  9  8
6  7  8
7  8  8
8  9  8

$$$$