22879
 OpenBabel05082101102D

 36 36  0  0  0  0  0  0  0  0999 V2000
    4.5044    3.7178    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.2152    0.9516    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936    4.7008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0252    0.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8891    3.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3728    4.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    3.5116    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8150    4.6683    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1999   10.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    1.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306    4.2074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1928    5.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1987    5.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7834    6.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7935    4.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951    6.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3798    7.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857    7.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.1363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3998    6.4144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.3763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    6.7642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7460    7.8966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1354    8.0715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7368   10.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630   10.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 20  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 27  1  0  0  0  0
 18 24  1  0  0  0  0
 18 28  1  0  0  0  0
 21 25  1  0  0  0  0
 21 29  1  0  0  0  0
 22 26  1  0  0  0  0
 22 30  1  0  0  0  0
 23 25  2  0  0  0  0
 23 31  1  0  0  0  0
 24 26  2  0  0  0  0
 24 32  1  0  0  0  0
 25 33  1  0  0  0  0
 26 34  1  0  0  0  0
M  CHG  3   1   2   8  -1   9  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
22879

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
314

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABgAAgAAAAAAAAAAAAAAQIAAAAwYAAAAAAAAEABQAAAHgQASAAADACB2AAwAYAAAAKgAiBiAHBCABAgAAAIiBggCJgIJqKAERCAMAAkwAEIiAeAwCAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;1,1-dioxo-1,2-benzothiazol-3-olate;hydrate

>  <PUBCHEM_IUPAC_CAS_NAME>
calcium;1,1-dioxo-1,2-benzothiazol-3-olate;hydrate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;1,1-dioxo-1,2-benzothiazol-3-olate;hydrate

>  <PUBCHEM_IUPAC_NAME>
calcium;1,1-dioxo-1,2-benzothiazol-3-olate;hydrate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;1,1-bis(oxidanylidene)-1,2-benzothiazol-3-olate;hydrate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;1,1-diketo-1,2-benzothiazol-3-olate;hydrate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C7H5NO3S.Ca.H2O/c2*9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h2*1-4H,(H,8,9);;1H2/q;;+2;/p-2

>  <PUBCHEM_IUPAC_INCHIKEY>
MQRKKLAGBPVXCD-UHFFFAOYSA-L

>  <PUBCHEM_EXACT_MASS>
421.955534

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H10CaN2O7S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
422.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].O.[Ca+2]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].O.[Ca+2]

>  <PUBCHEM_CACTVS_TPSA>
157

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.955534

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <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>
13  15  8
13  17  8
14  16  8
14  18  8
15  21  8
16  22  8
17  23  8
18  24  8
21  25  8
22  26  8
23  25  8
24  26  8

$$$$
