73734358
  -OEChem-05032422022D

 19 16  0     0  0  0  0  0  0999 V2000
    0.0000    2.7250    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    4.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    5.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    3.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    5.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    4.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3705    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675    5.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3705    5.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    5.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    5.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73734358

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
40.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACggAIACAAAAgAIAACQCAIAAAAAAAAAAABAAAABEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxyacetic acid;titanium

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxyacetic acid;titanium

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxyacetic acid;titanium

> <PUBCHEM_IUPAC_NAME>
2-hydroxyacetic acid;titanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxidanylethanoic acid;titanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
glycolic acid;titanium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C2H4O3.Ti/c2*3-1-2(4)5;/h2*3H,1H2,(H,4,5);

> <PUBCHEM_IUPAC_INCHIKEY>
GNDKVFWXGMJUQE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
199.9800286

> <PUBCHEM_MOLECULAR_FORMULA>
C4H8O6Ti

> <PUBCHEM_MOLECULAR_WEIGHT>
199.97

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)O)O.C(C(=O)O)O.[Ti]

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
199.9800286

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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_COORDINATE_TYPE>
1
5
255

$$$$