59163878
  -OEChem-04252412392D

 18 15  0     0  0  0  0  0  0999 V2000
    4.5981   -2.0000    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59163878

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
52

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMAAHAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethylene glycol;trichlorotitanium

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethane-1,2-diol;tris(chloranyl)titanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethylene glycol;trichlorotitanium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H6O2.6ClH.2Ti/c3-1-2-4;;;;;;;;/h3-4H,1-2H2;6*1H;;/q;;;;;;;2*+3/p-6

> <PUBCHEM_IUPAC_INCHIKEY>
CLAPBTCCVZJUFM-UHFFFAOYSA-H

> <PUBCHEM_EXACT_MASS>
369.742827

> <PUBCHEM_MOLECULAR_FORMULA>
C2H6Cl6O2Ti2

> <PUBCHEM_MOLECULAR_WEIGHT>
370.5

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

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

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.745777

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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_NONSTANDARDBOND>
1  9  6
2  10  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$