3045418
  -OEChem-05062417462D

 45 40  0     1  0  0  0  0  0999 V2000
    6.0010    0.0000    0.0000 Zr  0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    0.8660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5010   -0.8660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7320    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -1.7320    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0010    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    1.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -1.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    1.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6210    1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.3521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -1.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810   -1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -2.3521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    4.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -4.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 22  1  0  0  0  0
  6 42  1  0  0  0  0
  7 23  1  0  0  0  0
  7 43  1  0  0  0  0
  8 24  1  0  0  0  0
  8 44  1  0  0  0  0
  9 25  1  0  0  0  0
  9 45  1  0  0  0  0
 10 22  2  0  0  0  0
 11 23  2  0  0  0  0
 12 24  2  0  0  0  0
 13 25  2  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 24  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  1  0  0  0  0
 17 25  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  CHG  5   1   4   2  -1   3  -1   4  -1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
3045418

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
59.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgAIAACQCAIAAAAAAAAAAAFAAAABAAAAAAAAQAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-hydroxy-1-oxo-propan-2-olate;zirconium(4+)

> <PUBCHEM_IUPAC_CAS_NAME>
1-hydroxy-1-oxo-2-propanolate;zirconium(4+)

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-hydroxy-1-oxopropan-2-olate;zirconium(4+)

> <PUBCHEM_IUPAC_NAME>
1-hydroxy-1-oxopropan-2-olate;zirconium(4+)

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-oxidanyl-1-oxidanylidene-propan-2-olate;zirconium(4+)

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-hydroxy-1-keto-propan-2-olate;zirconium(4+)

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/4C3H5O3.Zr/c4*1-2(4)3(5)6;/h4*2H,1H3,(H,5,6);/q4*-1;+4

> <PUBCHEM_IUPAC_INCHIKEY>
JVIFSUQNYWNEHY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
446.000175

> <PUBCHEM_MOLECULAR_FORMULA>
C12H20O12Zr

> <PUBCHEM_MOLECULAR_WEIGHT>
447.50

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)[O-].CC(C(=O)O)[O-].CC(C(=O)O)[O-].CC(C(=O)O)[O-].[Zr+4]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)O)[O-].CC(C(=O)O)[O-].CC(C(=O)O)[O-].CC(C(=O)O)[O-].[Zr+4]

> <PUBCHEM_CACTVS_TPSA>
241

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.000175

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
5

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  2  3
15  3  3
16  4  3
17  5  3

$$$$