54611895
  -OEChem-04252412302D

 45 43  0     0  0  0  0  0  0999 V2000
    6.3491    0.0000    0.0000 Pb  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
    7.4651    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
    8.3312    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
    9.1972    4.0000    0.0000 C   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
   10.0632    3.5000    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
   10.9292    4.0000    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
   11.7953    3.5000    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
   12.6613    4.0000    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
    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
    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
    7.9326    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    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
    9.5957    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    4.4750    0.0000 H   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
    9.6647    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    3.0250    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
   11.3278    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307    4.4750    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
   11.3967    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1938    3.0250    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
   12.9713    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1982    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3513    4.5369    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 17  1  0  0  0  0
  2 45  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54611895

> <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>
AAADceBwMAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H28O2.Pb/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>
XGKFXFYGFVPPFC-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
436.18558

> <PUBCHEM_MOLECULAR_FORMULA>
C14H28O2Pb

> <PUBCHEM_MOLECULAR_WEIGHT>
435

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCC(=O)O.[Pb]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCC(=O)O.[Pb]

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.18558

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$