70627432
  -OEChem-04192411312D

 23 22  0     1  0  0  0  0  0999 V2000
    5.0230    2.6200    0.0000 Ca  0  0  0  0  0 15  0  0  0  0  0  0
    2.6200    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    3.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6200    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    4.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    5.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70627432

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
173

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAgAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADESAmAAyCIAAAgCIAiDSCAICAAAgAAAIiAFACIgJJjKAFRCAcAAkwAEJmAeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10O3.Ca/c1-9(12,8(10)11)7-5-3-2-4-6-7;/h2-6,12H,1H3,(H,10,11);

> <PUBCHEM_IUPAC_INCHIKEY>
UGYMWJWHNCESMD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
206.0255850

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10CaO3

> <PUBCHEM_MOLECULAR_WEIGHT>
206.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1)(C(=O)O)O.[Ca]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=CC=C1)(C(=O)O)O.[Ca]

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.0255850

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  13  8
5  2  3
6  8  8
6  9  8
8  11  8
9  12  8

$$$$