58918089
  -OEChem-05132403402D

 24 21  0     0  0  0  0  0  0999 V2000
    4.5981    0.9806    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5194    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0194    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
    5.4071    1.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    1.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    2.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333    3.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629    3.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    2.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    1.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    1.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520   -1.3854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.0564    0.0000 H   0  0  0  0  0  0  0  0  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
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  2  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  8 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
58918089

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
171

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBAOAMAAAIAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGggACCAAAACggAICAAAAAhAAQAAAAIAAAAAAAAAAAAAAAAABEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethylene glycol;methyl-oxo-phosphonooxy-phosphonium;titanium

> <PUBCHEM_IUPAC_CAS_NAME>
ethane-1,2-diol;methyl-oxo-phosphonooxyphosphonium;titanium

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethane-1,2-diol;methyl-oxo-phosphonooxyphosphanium;titanium

> <PUBCHEM_IUPAC_NAME>
ethane-1,2-diol;methyl-oxo-phosphonooxyphosphanium;titanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethane-1,2-diol;methyl-oxidanylidene-phosphonooxy-phosphanium;titanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethylene glycol;keto-methyl-phosphonooxy-phosphonium;titanium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H6O2.CH4O5P2.Ti/c3-1-2-4;1-7(2)6-8(3,4)5;/h3-4H,1-2H2;1H3,(H-,3,4,5);/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
DCAYORZDZMXQLN-UHFFFAOYSA-O

> <PUBCHEM_EXACT_MASS>
268.9459424

> <PUBCHEM_MOLECULAR_FORMULA>
C3H11O7P2Ti+

> <PUBCHEM_MOLECULAR_WEIGHT>
268.93

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[P+](=O)OP(=O)(O)O.C(CO)O.[Ti]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[P+](=O)OP(=O)(O)O.C(CO)O.[Ti]

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.9459424

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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  4  6
1  5  6
1  6  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$