16682834
  -OEChem-05112417442D

 54 54  0     0  0  0  0  0  0999 V2000
    5.0000    0.7500    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826    0.9621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923    1.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    0.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    0.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4766    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9174   -0.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077   -0.7266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    1.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    2.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2554    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0826    0.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3923    0.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    1.4040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    1.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4631   -1.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100   -1.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5369   -0.6721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  2  0  0  0  0
 19 51  1  0  0  0  0
 20 22  2  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16682834

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
276

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAACAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACAmAAyCIAAAACIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAMQAkwAEIiYeIyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tributylstannyl benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid tributylstannyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
tributylstannyl benzoate

> <PUBCHEM_IUPAC_NAME>
tributylstannyl benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tributylstannyl benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid tributylstannyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H6O2.3C4H9.Sn/c8-7(9)6-4-2-1-3-5-6;3*1-3-4-2;/h1-5H,(H,8,9);3*1,3-4H2,2H3;/q;;;;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
JUEAPPHORMOWPK-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
412.142433

> <PUBCHEM_MOLECULAR_FORMULA>
C19H32O2Sn

> <PUBCHEM_MOLECULAR_WEIGHT>
411.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC[Sn](CCCC)(CCCC)OC(=O)C1=CC=CC=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC[Sn](CCCC)(CCCC)OC(=O)C1=CC=CC=C1

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.142433

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8

$$$$