66561745
  -OEChem-04252402252D

 69 68  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
    1.4030    1.0369    0.0000 O   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
    2.2690    6.5369    0.0000 O   0  5  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
    3.1350    5.0369    0.0000 O   0  0  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
    1.4030    4.0369    0.0000 C   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    5.0369    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
    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
    4.8671   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
    6.5991   11.0369    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
    5.7331   11.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4838    3.9585    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
   10.6748    3.3707    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
   12.2928    3.3707    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
   12.2928    9.0311    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
   10.9838    2.4196    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
   11.9838    2.4196    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
   11.9838    8.0801    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
   11.4838    4.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4838   10.6189    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
    4.0010    8.5369    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
    7.4651   12.5369    0.0000 C   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
    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
    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
    4.3301   11.3469    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
    5.7331   12.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851    3.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8825    3.5623    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
   12.8825    9.2227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6194    1.9180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3482    1.9180    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
   12.3482    7.5785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1038    4.9585    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
   10.8638    4.9585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1038   10.6189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4838   11.2389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638   10.6189    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
    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
  2 16  1  0  0  0  0
  2 36  1  0  0  0  0
  3 17  1  0  0  0  0
  3 37  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 34  2  0  0  0  0
  7 35  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 34  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 35  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 18  1  0  0  0  0
 12 42  1  0  0  0  0
 13 19  1  0  0  0  0
 13 43  1  0  0  0  0
 14 20  2  0  0  0  0
 14 44  1  0  0  0  0
 15 21  2  0  0  0  0
 15 45  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 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 32  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 33  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 30  1  0  0  0  0
 26 52  1  0  0  0  0
 27 31  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 31  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 36 64  1  0  0  0  0
 36 65  1  0  0  0  0
 36 66  1  0  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
 37 69  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>
66561745

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
176

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAIAAAAAAAAAAAAAAYMAAAAwYAAAAAAAAAABQAAAGgAAAAAADASAmAIyDoAABACIAiDSCAACCAAgIAAIiAEGCIgMJjKENRqAMCAkwBEIqAeIyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C9H10O3.2C6H7.Ti/c2*1-12-8-4-2-7(3-5-8)6-9(10)11;2*1-6-4-2-3-5-6;/h2*2-5H,6H2,1H3,(H,10,11);2*2-5H,1H3;/q;;;;+4/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
SEBAETZDLFLGGN-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
536.1678294

> <PUBCHEM_MOLECULAR_FORMULA>
C30H32O6Ti+2

> <PUBCHEM_MOLECULAR_WEIGHT>
536.4

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

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

> <PUBCHEM_CACTVS_TPSA>
98.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
536.1678294

> <PUBCHEM_TOTAL_CHARGE>
2

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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

$$$$