249593
  -OEChem-05132417042D

 41 36  0     0  0  0  0  0  0999 V2000
    5.7845    0.0000    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916   -0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1305    0.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384   -0.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879    3.3461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6810   -3.3461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4575    0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114   -0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362    1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2328   -1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1646    1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043   -1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291    2.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9399   -2.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3311    1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378   -1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785    0.5466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0904   -0.5466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955   -0.1136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9654    0.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735    0.1136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -0.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981    1.4110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6918    2.1809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6708   -1.4110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8771   -2.1809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4266    1.7173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6567    1.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423   -1.7173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122   -1.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672    2.6422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2735    1.8723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5018   -2.6422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955   -1.8723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5689    1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4495    3.7845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1194   -3.7845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  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 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 14  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
249593

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
53.5

> <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_NONSTANDARDBOND>
1  2  6
1  3  6
1  4  6
1  5  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$