54728444
  -OEChem-04232404092D

 39 36  0     0  0  0  0  0  0999 V2000
    0.8660    3.4900    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.9900    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9900    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.1200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.4651    6.8600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    6.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    6.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    6.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    5.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    5.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    7.3969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    7.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    6.3231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    7.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791    5.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191    5.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  CHG  2   8  -1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
54728444

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
129

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAGAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASggAICCAAABACIACDSCAAAAAAAIAAACAAAAEAABAAAIQACEAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dichlorotitanium;(E)-4-ethoxy-4-oxo-but-2-en-2-olate

> <PUBCHEM_IUPAC_CAS_NAME>
dichlorotitanium;(E)-4-ethoxy-4-oxo-2-buten-2-olate

> <PUBCHEM_IUPAC_NAME_MARKUP>
dichlorotitanium;(<I>E</I>)-4-ethoxy-4-oxobut-2-en-2-olate

> <PUBCHEM_IUPAC_NAME>
dichlorotitanium;(E)-4-ethoxy-4-oxobut-2-en-2-olate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bis(chloranyl)titanium;(E)-4-ethoxy-4-oxidanylidene-but-2-en-2-olate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dichlorotitanium;(E)-4-ethoxy-4-keto-but-2-en-2-olate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C6H10O3.2ClH.Ti/c2*1-3-9-6(8)4-5(2)7;;;/h2*4,7H,3H2,1-2H3;2*1H;/q;;;;+2/p-4/b2*5-4+;;;

> <PUBCHEM_IUPAC_INCHIKEY>
SUTQPEDNZCJJRW-NZTFDADUSA-J

> <PUBCHEM_EXACT_MASS>
375.995984

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18Cl2O6Ti-2

> <PUBCHEM_MOLECULAR_WEIGHT>
377.04

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C=C(C)[O-].CCOC(=O)C=C(C)[O-].Cl[Ti]Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)/C=C(/[O-])\C.CCOC(=O)/C=C(/[O-])\C.Cl[Ti]Cl

> <PUBCHEM_CACTVS_TPSA>
98.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.995984

> <PUBCHEM_TOTAL_CHARGE>
-2

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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

$$$$