70638574
  -OEChem-05052407462D

 25 23  0     0  0  0  0  0  0999 V2000
    6.4683    3.1944    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    8.2003    3.1944    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.1825    3.7133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3343    2.6944    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    1.6304    5.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    5.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517    5.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517    4.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    4.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    3.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038    5.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683    4.3916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  5 11  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
  7 17  1  0  0  0  0
  7 18  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
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  CHG  3   1  -1   2  -1   4   2
M  END
> <PUBCHEM_COMPOUND_CID>
70638574

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
221

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIABGACAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgQAQAAADADF2ASwAIIAAACIAiFSEACCAAAgAAAIiAAIBMgIICKAkRGEIAhghgCIiIcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
magnesium;2-benzylisothiazol-3-one;dichloride

> <PUBCHEM_IUPAC_CAS_NAME>
magnesium;2-(phenylmethyl)-3-isothiazolone;dichloride

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
magnesium;2-benzyl-4-isothiazolin-3-one;dichloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H9NOS.2ClH.Mg/c12-10-6-7-13-11(10)8-9-4-2-1-3-5-9;;;/h1-7H,8H2;2*1H;/q;;;+2/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
NRAVVZKLGOVGTN-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
284.9632322

> <PUBCHEM_MOLECULAR_FORMULA>
C10H9Cl2MgNOS

> <PUBCHEM_MOLECULAR_WEIGHT>
286.46

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CN2C(=O)C=CS2.[Mg+2].[Cl-].[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CN2C(=O)C=CS2.[Mg+2].[Cl-].[Cl-]

> <PUBCHEM_CACTVS_TPSA>
45.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.9632322

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
10  13  8
11  14  8
12  15  8
13  15  8
14  16  8
3  16  8
3  6  8
6  11  8
8  10  8
8  9  8
9  12  8

$$$$