70548665
  -OEChem-05062422322D

 32 31  0     1  0  0  0  0  0999 V2000
    5.2181    3.7150    0.0000 Ca  0  0  0  0  0 15  0  0  0  0  0  0
    2.3521    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    6.1200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4860    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    6.6200    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
    2.3521    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    7.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    6.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    1.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620    2.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  2 32  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  3  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70548665

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
247

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAgAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O2.Ca/c1-4-9(2)11-5-7-12(8-6-11)10(3)13(14)15;/h4-8,10H,1-3H3,(H,14,15);

> <PUBCHEM_IUPAC_INCHIKEY>
WOMGDNVXQLDDAW-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
244.0776206

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16CaO2

> <PUBCHEM_MOLECULAR_WEIGHT>
244.34

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.0776206

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  1
4  9  3
5  7  8
5  8  8
6  10  8
6  11  8
7  10  8
8  11  8

$$$$