24978
 OpenBabel05082101102D

  9  6  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.2500    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  2  0  0  0  0
M  CHG  3   1   2   4  -1   5  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
24978

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
36.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAOAAGAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;dichlorate

>  <PUBCHEM_IUPAC_CAS_NAME>
calcium;dichlorate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;dichlorate

>  <PUBCHEM_IUPAC_NAME>
calcium;dichlorate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;dichlorate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;dichlorate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/Ca.2ClHO3/c;2*2-1(3)4/h;2*(H,2,3,4)/q+2;;/p-2

>  <PUBCHEM_IUPAC_INCHIKEY>
YALMXYPQBUJUME-UHFFFAOYSA-L

>  <PUBCHEM_EXACT_MASS>
205.869784

>  <PUBCHEM_MOLECULAR_FORMULA>
CaCl2O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
206.98

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

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

>  <PUBCHEM_CACTVS_TPSA>
114

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
205.869784

>  <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>
3

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
