66561668
  -OEChem-05102419022D

 63 62  0     0  0  0  0  0  0999 V2000
    8.8814    6.6200    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
   13.2116    9.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173    1.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8814    7.6200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0154    6.1200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.6135    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8814    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6135    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1494    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7475    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1494    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4795    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2834    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6135   10.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0154    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3455    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2834    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4795   11.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0154    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3455   10.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1494    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7475    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0154    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0776    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7059   15.7804    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    8.8969   15.1926    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
   10.5150   15.1926    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    9.2059   14.2416    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
   10.2059   14.2416    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    1.3987    8.9104    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    0.5897    8.3226    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    2.2077    8.3226    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    0.8987    7.3716    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    1.8987    7.3716    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    9.5354    9.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1369    9.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9373    5.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    4.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4795    8.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7464    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0766   10.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5524    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4795   11.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5524    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8825   10.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1494    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3876    9.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6145    9.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7676   10.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0373    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7059   16.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3073   15.3842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1046   15.3842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8415   13.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5704   13.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987    9.5304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    8.5142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342    6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631    6.8700    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 16  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  2  0  0  0  0
 14 42  1  0  0  0  0
 15 19  2  0  0  0  0
 15 43  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  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>
66561668

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
162

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAIAAAAAAAAAAAAAAYMAAAAwYAAAAAAAAAABQAAAGgAAAAAADASAmAIyDoAABACIAiDSCAACCAAgIAAIiAEGCIgMJjKENRqAMCAkwBEIqAeI7LzOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C9H10O3.2C5H5.Ti/c2*1-12-8-4-2-3-7(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>
WMAUOCFFZKJHLN-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
508.1365293

> <PUBCHEM_MOLECULAR_FORMULA>
C28H28O6Ti+2

> <PUBCHEM_MOLECULAR_WEIGHT>
508.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)CC(=O)[O-].COC1=CC=CC(=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=CC(=C1)CC(=O)[O-].COC1=CC=CC(=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  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  20  8
19  21  8
8  12  8
8  14  8
9  13  8
9  15  8

$$$$