70573401
  -OEChem-04262416572D

 50 47  0     1  0  0  0  0  0999 V2000
    1.3360    3.1781    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4225    0.0000    0.0000 Al  0  0  0  0  0 15  0  0  0  0  0  0
    8.8070   10.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    8.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    8.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0749    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530    4.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515    4.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    5.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8989    4.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    8.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849    9.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    9.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7649    8.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    5.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    5.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    7.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    7.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439   10.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    7.2519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    6.1781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    5.6781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    6.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360    3.1781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 50  1  0  0  0  0
  3 17  1  0  0  0  0
  3 43  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70573401

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAEABAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O2.C4H10.Al.ClH/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-3-4-2;;/h4-7,9-10H,8H2,1-3H3,(H,14,15);3-4H2,1-2H3;;1H

> <PUBCHEM_IUPAC_INCHIKEY>
XISJSNGPQKJXHF-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
327.1671463

> <PUBCHEM_MOLECULAR_FORMULA>
C17H29AlClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
327.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC.CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.[Al].Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC.CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.[Al].Cl

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.1671463

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  16  3
12  14  8
13  15  8
7  12  8
7  13  8
8  14  8
8  15  8

$$$$