6327054
  -OEChem-05032419222D

 55 56  0     0  0  0  0  0  0999 V2000
    3.4749   -0.0442    0.0000 Sn  0  4  0  0  0  0  0  0  0  0  0  0
    2.4749   -0.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -0.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749   -0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013    0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089   -1.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -1.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9749   -0.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9749    0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    1.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    1.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089   -2.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -2.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749   -0.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749    0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879    2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937    2.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -2.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749   -0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540    2.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365   -0.4718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649   -0.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    0.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -0.8276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983   -1.5179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515   -1.5179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530   -0.8276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923   -1.1223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826   -1.5208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826    1.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923    1.0339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416    1.2827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    0.6721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773    1.0465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499    1.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649    0.4927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983   -2.3026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515   -2.3026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8672   -1.5208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575   -1.1223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575    1.0339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8672    1.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    2.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053    2.0553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    2.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013    3.1788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764   -3.3852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734   -3.3852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9499   -0.4427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9499    0.3543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640    3.4472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    3.3088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 15  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 17  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 18  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 18  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 19  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 20  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 20  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
M  RAD  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
6327054

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
207

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAACAAAAAAAAAAAAAAAAwYMAAAAAAAAAAAAAAGAAACAAACACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/3C6H11.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1H,2-6H2;1H2;

> <PUBCHEM_IUPAC_INCHIKEY>
UGCNRZFAUBJVPT-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
387.170993

> <PUBCHEM_MOLECULAR_FORMULA>
C18H35OSn

> <PUBCHEM_MOLECULAR_WEIGHT>
386.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)[Sn](C2CCCCC2)C3CCCCC3.O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)[Sn](C2CCCCC2)C3CCCCC3.O

> <PUBCHEM_CACTVS_TPSA>
1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.170993

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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_NONSTANDARDBOND>
1  2  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$