70628722
  -OEChem-04192409512D

 42 42  0     1  0  0  0  0  0999 V2000
    6.8671    5.1200    0.0000 Ca  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    7.1200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   10.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   10.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4641    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626    4.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656    4.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    8.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215    8.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0201    3.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    8.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    8.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   10.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 23  1  0  0  0  0
  4 42  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 20  1  0  0  0  0
 13 32  1  0  0  0  0
 14 21  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70628722

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
341

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAEAAgAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgIACAAADBagmCIyDoAABgCIAiDSCAACCAAgJQAIiAEGCogMJjKFMxqCeCCkwBEIqAeIyKCOIAAAAQABAABAAAACAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19ClO3.Ca/c1-2-17(14-6-4-3-5-7-14)22-15-10-8-13(16(19)12-15)9-11-18(20)21;/h3-8,10,12,17H,2,9,11H2,1H3,(H,20,21);

> <PUBCHEM_IUPAC_INCHIKEY>
AYFFFEMMECAZML-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
358.0648630

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19CaClO3

> <PUBCHEM_MOLECULAR_WEIGHT>
358.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C1=CC=CC=C1)OC2=CC(=C(C=C2)CCC(=O)O)Cl.[Ca]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C1=CC=CC=C1)OC2=CC(=C(C=C2)CCC(=O)O)Cl.[Ca]

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.0648630

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10  17  8
10  18  8
13  20  8
14  21  8
15  17  8
16  18  8
20  22  8
21  22  8
6  7  3
8  13  8
8  14  8
9  15  8
9  16  8

$$$$