60209162
  -OEChem-04242421592D

 53 51  0     0  0  0  0  0  0999 V2000
    5.0501    0.0000    0.0000 Al  0  0  0  0  0 15  0  0  0  0  0  0
    0.5369    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    8.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    9.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   10.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8078    7.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092    8.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7206    8.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1191    7.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5866    7.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9851    6.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9417    9.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5432   10.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9851    5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5866    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6002    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6002    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751   10.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   10.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    9.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 19  1  0  0  0  0
  2 53  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 19  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  2  0  0  0  0
 13 40  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 21  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  2  0  0  0  0
 18 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60209162

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
267

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H32O2.Al/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/b7-6-,10-9-;

> <PUBCHEM_IUPAC_INCHIKEY>
OENYWOGURGMPAT-NBTZWHCOSA-N

> <PUBCHEM_EXACT_MASS>
307.2217687

> <PUBCHEM_MOLECULAR_FORMULA>
C18H32AlO2

> <PUBCHEM_MOLECULAR_WEIGHT>
307.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)O.[Al]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.[Al]

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.2217687

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$