70638035
  -OEChem-05102423012D

 15 12  0     0  0  0  0  0  0999 V2000
    0.6723    3.9679    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    5.9679    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.8479    3.9679    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    6.4679    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.5579    6.4679    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.5691    2.2078    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    1.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511    2.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    3.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601    3.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  3 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  CHG  3   2   2   4  -1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70638035

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
193

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBiIABGEAgAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgZAQAABiAIBwAQCAAIAAACIAAFQEACAAAAAAAAAAAAIAEAgAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;4-bromo-5-chloro-2-methyl-isothiazol-3-one;dichloride

> <PUBCHEM_IUPAC_CAS_NAME>
calcium;4-bromo-5-chloro-2-methyl-3-isothiazolone;dichloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;4-bromo-5-chloro-2-methyl-1,2-thiazol-3-one;dichloride

> <PUBCHEM_IUPAC_NAME>
calcium;4-bromo-5-chloro-2-methyl-1,2-thiazol-3-one;dichloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;4-bromanyl-5-chloranyl-2-methyl-1,2-thiazol-3-one;dichloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;4-bromo-5-chloro-2-methyl-4-isothiazolin-3-one;dichloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H3BrClNOS.Ca.2ClH/c1-7-4(8)2(5)3(6)9-7;;;/h1H3;;2*1H/q;+2;;/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
YPWQCARRBLZJRY-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
336.78102

> <PUBCHEM_MOLECULAR_FORMULA>
C4H3BrCaCl3NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
339.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=O)C(=C(S1)Cl)Br.[Cl-].[Cl-].[Ca+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=O)C(=C(S1)Cl)Br.[Cl-].[Cl-].[Ca+2]

> <PUBCHEM_CACTVS_TPSA>
45.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.78102

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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  12  8
6  12  8
6  8  8
8  9  8
9  10  8

$$$$