14941
 OpenBabel05082101102D

  7  4  0  0  0  0  0  0  0  0999 V2000
    2.7071    1.4142    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.7071   -1.4142    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.7071    0.0000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.4142    0.7071    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7071    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7071    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4142   -0.7071    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  CHG  6   1   2   2   2   4  -1   5  -1   6  -1   7  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
14941

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
19.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAOAgAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
dicalcium;silicate

>  <PUBCHEM_IUPAC_CAS_NAME>
dicalcium;silicate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
dicalcium;silicate

>  <PUBCHEM_IUPAC_NAME>
dicalcium;silicate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dicalcium;silicate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dicalcium;orthosilicate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/2Ca.O4Si/c;;1-5(2,3)4/q2*+2;-4

>  <PUBCHEM_IUPAC_INCHIKEY>
JHLNERQLKQQLRZ-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
171.881767

>  <PUBCHEM_MOLECULAR_FORMULA>
Ca2O4Si

>  <PUBCHEM_MOLECULAR_WEIGHT>
172.24

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

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

>  <PUBCHEM_CACTVS_TPSA>
92.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
171.881767

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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

$$$$
