58759202
  -OEChem-05092422232D

 24 21  0     0  0  0  0  0  0999 V2000
    4.5981   -1.0950    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5950    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  2  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  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
 11 22  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
58759202

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
133

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAIAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAACASggAICCAAABgCIACDSCAAAAAAAIAAACAAAAEAABAAAIQACEAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(Z)-1-ethoxy-3-hydroxy-but-2-enylidene]oxonium;titanium;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
[(Z)-1-ethoxy-3-hydroxybut-2-enylidene]oxonium;titanium;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>Z</I>)-1-ethoxy-3-hydroxybut-2-enylidene]oxidanium;titanium;hydrate

> <PUBCHEM_IUPAC_NAME>
[(Z)-1-ethoxy-3-hydroxybut-2-enylidene]oxidanium;titanium;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(Z)-1-ethoxy-3-oxidanyl-but-2-enylidene]oxidanium;titanium;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(Z)-1-ethoxy-3-hydroxy-but-2-enylidene]oxonium;titanium;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H10O3.H2O.Ti/c1-3-9-6(8)4-5(2)7;;/h4,7H,3H2,1-2H3;1H2;/p+1/b5-4-;;

> <PUBCHEM_IUPAC_INCHIKEY>
STKZIHWLDCREDJ-WNCVTPEDSA-O

> <PUBCHEM_EXACT_MASS>
197.0293246

> <PUBCHEM_MOLECULAR_FORMULA>
C6H13O4Ti+

> <PUBCHEM_MOLECULAR_WEIGHT>
197.03

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=[OH+])C=C(C)O.O.[Ti]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=[OH+])/C=C(/C)\O.O.[Ti]

> <PUBCHEM_CACTVS_TPSA>
31.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
197.0293246

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  2  6
1  3  6
1  5  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$