11026
  -OEChem-04252404592D

 45 40  0     0  0  0  0  0  0999 V2000
    4.5981    0.0000    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0981    0.8660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.8660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -1.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    2.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.3521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -2.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781   -1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -2.3521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  CHG  5   1   4   2  -1   3  -1   4  -1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
11026

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
10.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
propan-2-olate;titanium(4+)

> <PUBCHEM_IUPAC_CAS_NAME>
2-propanolate;titanium(4+)

> <PUBCHEM_IUPAC_NAME_MARKUP>
propan-2-olate;titanium(4+)

> <PUBCHEM_IUPAC_NAME>
propan-2-olate;titanium(4+)

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propan-2-olate;titanium(4+)

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propan-2-olate;titanium(4+)

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/4C3H7O.Ti/c4*1-3(2)4;/h4*3H,1-2H3;/q4*-1;+4

> <PUBCHEM_IUPAC_INCHIKEY>
VXUYXOFXAQZZMF-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
284.1467000

> <PUBCHEM_MOLECULAR_FORMULA>
C12H28O4Ti

> <PUBCHEM_MOLECULAR_WEIGHT>
284.22

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

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

> <PUBCHEM_CACTVS_TPSA>
92.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.1467000

> <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>
5

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$