70628778
  -OEChem-04232415002D

 17 16  0     0  0  0  0  0  0999 V2000
    4.8059    2.0785    0.0000 Ca  0  0  0  0  0 15  0  0  0  0  0  0
    1.4030    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    3.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    4.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70628778

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
55.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAgAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAACASAkAIyBoAABACAACBCAAACCAAgIAAIiAAGCIgMJiKEMRqAMCAkwBEIqAeAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8O.Ca/c1-8-7-5-3-2-4-6-7;/h2-6H,1H3;

> <PUBCHEM_IUPAC_INCHIKEY>
GHZXZECORSCZAU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
148.0201057

> <PUBCHEM_MOLECULAR_FORMULA>
C7H8CaO

> <PUBCHEM_MOLECULAR_WEIGHT>
148.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1.[Ca]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1.[Ca]

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
148.0201057

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  6  8
5  7  8
6  8  8
7  8  8

$$$$