49868474
  -OEChem-04262408072D

 41 36  0     0  0  0  0  0  0999 V2000
    1.5860    2.1999    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    0.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    0.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    3.9248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    4.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    7.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    7.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    4.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    3.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    7.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    7.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    4.6999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    4.6999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    6.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    6.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395    1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5424    1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6764    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4734    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395    4.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5424    4.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6764    3.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4734    3.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395    8.3497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5424    8.3497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6764    6.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4734    6.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    0.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.6649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    4.2348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.1148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    7.6847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    7.5647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 34  1  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 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49868474

> <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.Ti/c4*3-1-2-4;/h4*3-4H,1-2H2;

> <PUBCHEM_IUPAC_INCHIKEY>
SBTBTLOSISDMOC-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
296.0950584

> <PUBCHEM_MOLECULAR_FORMULA>
C8H24O8Ti

> <PUBCHEM_MOLECULAR_WEIGHT>
296.14

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

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

> <PUBCHEM_CACTVS_TPSA>
162

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.0950584

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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

$$$$