44154858
  -OEChem-05132420212D

 10  6  0     0  0  0  0  0  0999 V2000
    3.7810    2.8284    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.7810    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.7810    1.4142    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    4.4881    2.1213    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0739    2.1213    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0739    0.7071    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4881    0.7071    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5369    1.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    1.4742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4742    0.0000 H   0  0  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
  8  9  1  0  0  0  0
  8 10  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>
44154858

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
19.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAOAgAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dicalcium;silicate;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
dicalcium;silicate;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
dicalcium;silicate;hydrate

> <PUBCHEM_IUPAC_NAME>
dicalcium;silicate;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dicalcium;silicate;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dicalcium;orthosilicate;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2Ca.O4Si.H2O/c;;1-5(2,3)4;/h;;;1H2/q2*+2;-4;

> <PUBCHEM_IUPAC_INCHIKEY>
LPTQBQUNGHOZHM-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
189.8923314

> <PUBCHEM_MOLECULAR_FORMULA>
Ca2H2O5Si

> <PUBCHEM_MOLECULAR_WEIGHT>
190.25

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

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

> <PUBCHEM_CACTVS_TPSA>
93.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
189.8923314

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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

$$$$