66561815
  -OEChem-05052416062D

 55 54  0     0  0  0  0  0  0999 V2000
    3.7879    5.3494    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    5.1539    1.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731    7.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879    4.3494    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9218    5.8494    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5199    4.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879    7.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629    2.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423    6.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539    2.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    7.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1539    1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731    8.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449    2.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    8.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4140    2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    5.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664    9.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539    3.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    6.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4023    3.3959    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    9.5933    2.8081    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
   11.2113    2.8081    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    9.9023    1.8571    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
   10.9023    1.8571    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
   10.4023    8.0564    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    9.5933    7.4686    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
   11.2113    7.4686    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    9.9023    6.5175    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
   10.9023    6.5175    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    3.2552    2.4532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    8.7588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6056    1.9810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0036    2.7623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224    3.1603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279    6.0935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054    5.3581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    5.8357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0677    0.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328    9.7176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142   10.0318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4023    4.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0036    2.9997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8010    2.9997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5379    1.3555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2667    1.3555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4023    8.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0036    7.6602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8010    7.6602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5379    6.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2667    6.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 20  2  0  0  0  0
  7 21  2  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  CHG  3   1   4   4  -1   5  -1
M  RAD  8  22   2  23   2  24   2  25   2  26   2  27   2  28   2  29   2
M  RAD  2  30   2  31   2
M  END
> <PUBCHEM_COMPOUND_CID>
66561815

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
150

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAIAAAAAAAAAAAAAAaNECAAAAAAAAAAAAAAB4AAAGgAAAAAADASAmAAyDIAABECIAqDSCAACCAAkIAAAiAEGCMgMJzaMNRqCGWCl4BEIqYfLAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C7H8O3.2C5H5.Ti/c2*1-4-3-6(7(8)9)5(2)10-4;2*1-2-4-5-3-1;/h2*3H,1-2H3,(H,8,9);2*1-5H;/q;;;;+4/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
GJTFVELKLQIQPO-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
456.1052292

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24O6Ti+2

> <PUBCHEM_MOLECULAR_WEIGHT>
456.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(O1)C)C(=O)[O-].CC1=CC(=C(O1)C)C(=O)[O-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+4]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(O1)C)C(=O)[O-].CC1=CC(=C(O1)C)C(=O)[O-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+4]

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.1052292

> <PUBCHEM_TOTAL_CHARGE>
2

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  15  8
12  14  8
13  15  8
2  12  8
2  8  8
3  13  8
3  9  8
8  10  8
9  11  8

$$$$