70548667
  -OEChem-05062403292D

 61 60  0     1  0  0  0  0  0999 V2000
    5.4641    0.7500    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    6.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    7.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    7.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    6.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 22  2  0  0  0  0
  5 23  2  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 34  1  0  0  0  0
 11 19  1  0  0  0  0
 11 35  1  0  0  0  0
 12 20  2  0  0  0  0
 12 36  1  0  0  0  0
 13 21  2  0  0  0  0
 13 37  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 15 25  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70548667

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
238

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAgAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAAAAAADQCAmAAyCIAAAACIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAIAAkwAEIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;2-[4-(2-methylprop-1-enyl)phenyl]propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
calcium;2-[4-(2-methylprop-1-enyl)phenyl]propanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;2-[4-(2-methylprop-1-enyl)phenyl]propanoate

> <PUBCHEM_IUPAC_NAME>
calcium;2-[4-(2-methylprop-1-enyl)phenyl]propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;2-[4-(2-methylprop-1-enyl)phenyl]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;2-[4-(2-methylprop-1-enyl)phenyl]propionate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C13H16O2.Ca/c2*1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h2*4-8,10H,1-3H3,(H,14,15);/q;;+2/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
KBCPQYBKDCVWPN-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
446.1770003

> <PUBCHEM_MOLECULAR_FORMULA>
C26H30CaO4

> <PUBCHEM_MOLECULAR_WEIGHT>
446.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=C(C=C1)C=C(C)C)C(=O)[O-].CC(C1=CC=C(C=C1)C=C(C)C)C(=O)[O-].[Ca+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=C(C=C1)C=C(C)C)C(=O)[O-].CC(C1=CC=C(C=C1)C=C(C)C)C(=O)[O-].[Ca+2]

> <PUBCHEM_CACTVS_TPSA>
80.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.1770003

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  8
11  19  8
12  20  8
13  21  8
14  18  8
14  20  8
15  19  8
15  21  8
6  16  3
7  17  3
8  10  8
8  12  8
9  11  8
9  13  8

$$$$