57480266
  -OEChem-04252410002D

 46 43  0     0  0  0  0  0  0999 V2000
    6.3491    0.0000    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    6.3491    2.5000    0.0000 Al  0  0  0  0  0 15  0  0  0  0  0  0
    0.5369    6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3967    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1938    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9713    5.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1982    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3513    7.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 18  1  0  0  0  0
  3 46  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57480266

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
155

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAABACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H28O2.Al.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;;/h2-13H2,1H3,(H,15,16);;

> <PUBCHEM_IUPAC_INCHIKEY>
OFUJCAQOTNPZDU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
319.119610

> <PUBCHEM_MOLECULAR_FORMULA>
C14H28AlO2Zn

> <PUBCHEM_MOLECULAR_WEIGHT>
320.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCC(=O)O.[Al].[Zn]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCC(=O)O.[Al].[Zn]

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.119610

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$