66561744
  -OEChem-04262418272D

 63 62  0     0  0  0  0  0  0999 V2000
    3.1350    7.0369    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   11.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.0369    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2690    6.5369    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8671    8.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   10.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   11.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    9.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   11.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   11.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   10.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   12.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2928    9.0311    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
   11.4838    9.6189    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
   11.9838    8.0801    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
   10.6748    9.0311    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
   10.9838    8.0801    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
   10.9838    3.4196    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
   11.9838    3.4196    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
   10.6748    4.3707    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
   12.2928    4.3707    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
   11.4838    4.9585    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    3.7890   10.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    9.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    5.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    4.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   11.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    8.9169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   12.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    9.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0851   12.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   13.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8451   12.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8825    9.2227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4838   10.2389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3482    7.5785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851    9.2227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6194    7.5785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6194    2.9180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3482    2.9180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851    4.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8825    4.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4838    5.5785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 22  2  0  0  0  0
  7 23  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 22  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 23  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 18  1  0  0  0  0
 12 40  1  0  0  0  0
 13 19  1  0  0  0  0
 13 41  1  0  0  0  0
 14 20  2  0  0  0  0
 14 42  1  0  0  0  0
 15 21  2  0  0  0  0
 15 43  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  1  0  0  0  0
 27 55  1  0  0  0  0
 28 30  1  0  0  0  0
 28 56  1  0  0  0  0
 29 30  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 59  1  0  0  0  0
 32 34  1  0  0  0  0
 32 60  1  0  0  0  0
 33 35  1  0  0  0  0
 33 61  1  0  0  0  0
 34 35  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
M  CHG  3   1   4   4  -1   5  -1
M  RAD  8  26   2  27   2  28   2  29   2  30   2  31   2  32   2  33   2
M  RAD  2  34   2  35   2
M  END
> <PUBCHEM_COMPOUND_CID>
66561744

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
154

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAIAAAAAAAAAAAAAAYMAAAAwYAAAAAAAAAABQAAAGgAAAAAADASAmAIyDoAABACIAiDSCAACCAAgIAAIiAEGCIgMJjKENRqAMCAkwBEIqAeIyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C9H10O3.2C5H5.Ti/c2*1-12-8-4-2-7(3-5-8)6-9(10)11;2*1-2-4-5-3-1;/h2*2-5H,6H2,1H3,(H,10,11);2*1-5H;/q;;;;+4/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
TZDDSUIMPPKSKP-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
508.1365293

> <PUBCHEM_MOLECULAR_FORMULA>
C28H28O6Ti+2

> <PUBCHEM_MOLECULAR_WEIGHT>
508.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)CC(=O)[O-].COC1=CC=C(C=C1)CC(=O)[O-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+4]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)CC(=O)[O-].COC1=CC=C(C=C1)CC(=O)[O-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+4]

> <PUBCHEM_CACTVS_TPSA>
98.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
508.1365293

> <PUBCHEM_TOTAL_CHARGE>
2

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
12  18  8
13  19  8
14  20  8
15  21  8
16  18  8
16  20  8
17  19  8
17  21  8
8  12  8
8  14  8
9  13  8
9  15  8

$$$$