6328223
  -OEChem-05122401562D

 54 52  0     0  0  0  0  0  0999 V2000
    6.4641    6.7141    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.7141    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2141    0.0000 Al  0  0  0  0  0 15  0  0  0  0  0  0
    4.4641    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    0.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -1.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    2.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    4.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    4.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    5.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    5.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1401    2.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    3.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    3.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    2.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    1.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081    1.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -1.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -1.6581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -3.3901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -3.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -2.7701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3441    0.6519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441    4.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    3.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841   -1.0801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541   -1.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    6.3850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.5241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841    4.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.5241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  6 13  1  0  0  0  0
  6 43  1  0  0  0  0
  7 14  1  0  0  0  0
  7 44  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 45  1  0  0  0  0
 22 26  1  0  0  0  0
 22 46  1  0  0  0  0
 23 27  2  0  0  0  0
 23 47  1  0  0  0  0
 24 28  2  0  0  0  0
 24 48  1  0  0  0  0
 25 29  2  0  0  0  0
 25 51  1  0  0  0  0
 26 30  2  0  0  0  0
 26 52  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6328223

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
469

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAGABAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgIACAAADEaAkCAyDoAABgCIACDSCAICCAAgJQAIiAFGCogNJiKFMx6CeCCkwBELqAeAQAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C10H11ClO3.Al.H2O/c2*1-10(2,9(12)13)14-8-5-3-7(11)4-6-8;;/h2*3-6H,1-2H3,(H,12,13);;1H2

> <PUBCHEM_IUPAC_INCHIKEY>
QVVDROIWNCZMQS-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
473.0714469

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24AlCl2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
474.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl.CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl.O.[Al]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl.CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl.O.[Al]

> <PUBCHEM_CACTVS_TPSA>
94.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
473.0714469

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
3  6  6
3  7  6
3  8  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  21  8
19  23  8
20  22  8
20  24  8
21  25  8
22  26  8
23  27  8
24  28  8
25  29  8
26  30  8
27  29  8
28  30  8

$$$$