58966099
  -OEChem-05072406362D

 24 23  0     0  0  0  0  0  0999 V2000
    6.3301   -0.6900    0.0000 Al  0  4  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1900    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  2  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  CHG  1   2   1
M  RAD  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
58966099

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
154

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAABAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGiAACIAACASggAICCAAABgCIACDSCAAAAAAAIAAACAAAAEAABAAAIQACEAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H10O3.CH3.Al/c1-3-9-6(8)4-5(2)7;;/h4,7H,3H2,1-2H3;1H3;/q;;+1/b5-4-;;

> <PUBCHEM_IUPAC_INCHIKEY>
LFTIPNZLPVAATF-WNCVTPEDSA-N

> <PUBCHEM_EXACT_MASS>
172.0680077

> <PUBCHEM_MOLECULAR_FORMULA>
C7H13AlO3+

> <PUBCHEM_MOLECULAR_WEIGHT>
172.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=[OH+])C=C(C)O[Al]C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=[OH+])/C=C(/C)\O[Al]C

> <PUBCHEM_CACTVS_TPSA>
19.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.0680077

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  2  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$