54735373
  -OEChem-04202405192D

 51 47  0     0  0  0  0  0  0999 V2000
    7.6909    0.0000    0.0000 Al  0  0  0  0  0 15  0  0  0  0  0  0
    2.2690    5.7815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    9.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    9.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    3.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    7.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    8.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    9.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    8.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    9.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    8.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    7.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    4.9715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    6.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    4.2815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    4.2815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.4715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8104    3.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074    3.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8104    8.3850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074    8.3850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6529    5.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329    4.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6529    9.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    9.6700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329    8.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    5.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    9.9800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0530    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2930    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0530    7.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    7.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2930    7.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0759    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0759    9.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  2 31  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 20  1  0  0  0  0
  5 50  1  0  0  0  0
  6 21  1  0  0  0  0
  6 51  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54735373

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
137

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAAIAAACAAAAEAAFAAAIQACEAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C6H10O3.C3H8O.Al/c2*1-3-9-6(8)4-5(2)7;1-3(2)4;/h2*4,7H,3H2,1-2H3;3-4H,1-2H3;/b2*5-4+;;

> <PUBCHEM_IUPAC_INCHIKEY>
QMTYMICSFHWPAC-IETIOSNCSA-N

> <PUBCHEM_EXACT_MASS>
347.1650416

> <PUBCHEM_MOLECULAR_FORMULA>
C15H28AlO7

> <PUBCHEM_MOLECULAR_WEIGHT>
347.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C=C(C)O.CCOC(=O)C=C(C)O.CC(C)O.[Al]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)/C=C(/O)\C.CCOC(=O)/C=C(/O)\C.CC(O)C.[Al]

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.1650416

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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

$$$$