16212978
  -OEChem-05092402532D

  7  5  0     0  0  0  0  0  0999 V2000
    4.5691   -0.5861    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.1739    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2601    0.3649    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
16212978

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
75.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAOAAAAAgAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAACgAAAAAAAAAAgAAACAAAAAAIAACQCAIAAAAAAAAAAABAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;oxalate

> <PUBCHEM_IUPAC_CAS_NAME>
calcium;oxalate

> <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;oxalate

> <PUBCHEM_IUPAC_NAME>
calcium;oxalate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;ethanedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;oxalate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H2O4.Ca/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
QXDMQSPYEZFLGF-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
127.9422493

> <PUBCHEM_MOLECULAR_FORMULA>
C2CaO4

> <PUBCHEM_MOLECULAR_WEIGHT>
128.10

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

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

> <PUBCHEM_CACTVS_TPSA>
80.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
127.9422493

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  2  7
1  3  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$