20846402
  -OEChem-04192402532D

 57 54  0     1  0  0  0  0  0999 V2000
    8.0622    0.0670    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5670    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5670    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5263    0.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7583    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7583   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893   -0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8144   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4344    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2953    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0683    1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2214    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2214   -0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4483   -1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2953   -1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 22  2  0  0  0  0
  5 23  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 28  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  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
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 22  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 23  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
20846402

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
128

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADwCAgAACCAAAAAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGISBAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
zinc;3,5,5-trimethylhexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
zinc;3,5,5-trimethylhexanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
zinc;3,5,5-trimethylhexanoate

> <PUBCHEM_IUPAC_NAME>
zinc;3,5,5-trimethylhexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
zinc;3,5,5-trimethylhexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
zinc;3,5,5-trimethylhexanoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C9H18O2.Zn/c2*1-7(5-8(10)11)6-9(2,3)4;/h2*7H,5-6H2,1-4H3,(H,10,11);/q;;+2/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
WNBIEHBTBOSHDF-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
378.174851

> <PUBCHEM_MOLECULAR_FORMULA>
C18H34O4Zn

> <PUBCHEM_MOLECULAR_WEIGHT>
379.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC(=O)[O-])CC(C)(C)C.CC(CC(=O)[O-])CC(C)(C)C.[Zn+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC(=O)[O-])CC(C)(C)C.CC(CC(=O)[O-])CC(C)(C)C.[Zn+2]

> <PUBCHEM_CACTVS_TPSA>
80.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.174851

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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

> <PUBCHEM_BONDANNOTATIONS>
10  20  3
11  21  3

$$$$