58708341
  -OEChem-05042408352D

 42 36  0     0  0  0  0  0  0999 V2000
    5.2181   -1.0000    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.0000    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    6.0271   -1.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091   -1.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770    1.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2950    1.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181   -2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181   -2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860    2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6335   -1.7167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8026   -1.7167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    0.1901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706    1.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015    1.7167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3245   -2.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6533   -3.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8195    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116   -2.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829   -3.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    3.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796    2.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    2.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9212    3.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8 16  1  0  0  0  0
  8 24  1  0  0  0  0
  9 17  1  0  0  0  0
  9 25  1  0  0  0  0
 10 18  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58708341

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
57.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAIAAAAAAAAAAAAAASJAAAAAAAAAAAAAAACQAAAAGgAACAAAAACggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethylene glycol;titanium

> <PUBCHEM_IUPAC_CAS_NAME>
ethane-1,2-diol;titanium

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethane-1,2-diol;titanium

> <PUBCHEM_IUPAC_NAME>
ethane-1,2-diol;titanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethane-1,2-diol;titanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethylene glycol;titanium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/4C2H6O2.2Ti/c4*3-1-2-4;;/h4*3-4H,1-2H2;;

> <PUBCHEM_IUPAC_INCHIKEY>
WDIIRRWTOROZPD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
344.042999

> <PUBCHEM_MOLECULAR_FORMULA>
C8H24O8Ti2

> <PUBCHEM_MOLECULAR_WEIGHT>
344.01

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CO)O.C(CO)O.C(CO)O.C(CO)O.[Ti].[Ti]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CO)O.C(CO)O.C(CO)O.C(CO)O.[Ti].[Ti]

> <PUBCHEM_CACTVS_TPSA>
162

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.042999

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
6

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  3  6
1  4  6
1  5  6
1  6  6
2  10  6
2  7  6
2  8  6
2  9  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$