66561816
  -OEChem-04232402412D

 61 60  0     0  0  0  0  0  0999 V2000
    9.7232    5.3494    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
   11.0892    1.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9085    8.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7232    4.3494    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8572    5.8494    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.4552    4.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7232    7.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3982    2.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8866    8.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5892    2.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9912    7.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0892    1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    7.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7802    2.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0776    6.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8682   13.5143    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    1.3987    7.7774    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
   12.3493    2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6298    9.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5014    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    7.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0591   12.9265    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    9.6772   12.9265    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    0.5897    7.1896    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    2.2077    7.1896    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    8.3682   11.9754    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    9.3682   11.9754    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    0.8987    6.2385    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    1.8987    6.2385    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    8.8682   14.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987    8.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5892    3.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8572    6.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1906    2.4532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9487    6.3363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5409    1.9810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9390    2.7623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1577    3.1603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0446    8.5524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0905    9.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2149    9.4738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9998    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1370    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0030    0.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3491    8.1979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973    7.5165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4788    6.9647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4695   13.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2668   13.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    7.3812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0037   11.4739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7326   11.4739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342    5.7369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631    5.7369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4881   14.5143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8682   15.1343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482   14.5143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187    8.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987    9.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787    8.7774    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 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 32  2  0  0  0  0
  7 33  2  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 30  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 31  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  1  0  0  0  0
 22 48  1  0  0  0  0
 23 27  1  0  0  0  0
 23 49  1  0  0  0  0
 24 28  1  0  0  0  0
 24 50  1  0  0  0  0
 25 29  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  CHG  3   1   4   4  -1   5  -1
M  RAD  8  16   2  17   2  22   2  23   2  24   2  25   2  26   2  27   2
M  RAD  2  28   2  29   2
M  END
> <PUBCHEM_COMPOUND_CID>
66561816

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
172

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAIAAAAAAAAAAAAAAaNECAAAAAAAAAAAAAAB4AAAGgAAAAAADASAmAAyDIAABECIAqDSCAACCAAkIAAAiAEGCMgMJzaMNRqCGWCl4BEIqYfLAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C7H8O3.2C6H7.Ti/c2*1-4-3-6(7(8)9)5(2)10-4;2*1-6-4-2-3-5-6;/h2*3H,1-2H3,(H,8,9);2*2-5H,1H3;/q;;;;+4/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
JHKVAXVTDYPBSS-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
484.1365293

> <PUBCHEM_MOLECULAR_FORMULA>
C26H28O6Ti+2

> <PUBCHEM_MOLECULAR_WEIGHT>
484.4

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

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

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
484.1365293

> <PUBCHEM_TOTAL_CHARGE>
2

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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

$$$$