72235437
  -OEChem-05132414022D

 12  9  0     0  0  0  0  0  0999 V2000
    1.5860    0.0000    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    1.5860    2.5000    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    6.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    6.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72235437

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <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/C2H6O2.2Ti/c3-1-2-4;;/h3-4H,1-2H2;;

> <PUBCHEM_IUPAC_INCHIKEY>
PHZUXIWXBYNXDW-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
157.932661

> <PUBCHEM_MOLECULAR_FORMULA>
C2H6O2Ti2

> <PUBCHEM_MOLECULAR_WEIGHT>
157.80

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

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

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
157.932661

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$