72398051
  -OEChem-05102423462D

 42 36  0     0  0  0  0  0  0999 V2000
    7.2579    0.0000    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    2.5000    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    5.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    5.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.9248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    8.9248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    9.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    5.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    5.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    9.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    8.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395    6.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5424    6.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6764    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4734    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    3.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    5.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    5.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    7.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    7.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395    9.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5424    9.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6764    8.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4734    8.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    5.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    5.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    6.7348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    9.2348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    9.1148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 11  1  0  0  0  0
  3 35  1  0  0  0  0
  4 12  1  0  0  0  0
  4 36  1  0  0  0  0
  5 13  1  0  0  0  0
  5 37  1  0  0  0  0
  6 14  1  0  0  0  0
  6 38  1  0  0  0  0
  7 15  1  0  0  0  0
  7 39  1  0  0  0  0
  8 16  1  0  0  0  0
  8 40  1  0  0  0  0
  9 17  1  0  0  0  0
  9 41  1  0  0  0  0
 10 18  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72398051

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <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_COORDINATE_TYPE>
1
5
255

$$$$