70637686
  -OEChem-05122419012D

 36 33  0     0  0  0  0  0  0999 V2000
    8.6271    4.0387    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    9.4932    4.5387    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    7.7611    4.5387    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.5691    7.1247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    6.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511    7.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    8.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601    8.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    3.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042    4.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155    4.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    3.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    2.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801    1.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    4.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382    5.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687    1.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702    2.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495    5.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    4.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    1.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461    0.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956    8.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245    8.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  5 15  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70637686

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
204

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIABGAAgAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgQAQAAACADFwASCAAIAAACIACFSEACAAAAAAAAIAAAIAEAAAAIAgAAEAAAABgCAAIEQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;2-octylisothiazol-3-one;dichloride

> <PUBCHEM_IUPAC_CAS_NAME>
calcium;2-octyl-3-isothiazolone;dichloride

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;2-octyl-4-isothiazolin-3-one;dichloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H19NOS.Ca.2ClH/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12;;;/h8,10H,2-7,9H2,1H3;;2*1H/q;+2;;/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
SOPRJSJHGNOHMV-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
323.0190316

> <PUBCHEM_MOLECULAR_FORMULA>
C11H19CaCl2NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
324.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCN1C(=O)C=CS1.[Cl-].[Cl-].[Ca+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCN1C(=O)C=CS1.[Cl-].[Cl-].[Ca+2]

> <PUBCHEM_CACTVS_TPSA>
45.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.0190316

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
15  16  8
16  17  8
4  17  8
4  6  8
6  15  8

$$$$