73734359
  -OEChem-05102421132D

 20 17  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
    6.1350    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    4.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    5.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    3.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    2.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    5.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    4.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6675    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6675    5.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705    5.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    5.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73734359

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
42.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACggAIACAAAAgAIAACQCAIAAAAAAAAAAABAAAABEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxyacetic acid;oxotitanium

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxyacetic acid;oxotitanium

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxyacetic acid;oxotitanium

> <PUBCHEM_IUPAC_NAME>
2-hydroxyacetic acid;oxotitanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxidanylethanoic acid;oxidanylidenetitanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
glycolic acid;ketotitanium

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

> <PUBCHEM_IUPAC_INCHIKEY>
DQVYBWXEEYWWEX-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
215.9749433

> <PUBCHEM_MOLECULAR_FORMULA>
C4H8O7Ti

> <PUBCHEM_MOLECULAR_WEIGHT>
215.97

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

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

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
215.9749433

> <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_COORDINATE_TYPE>
1
5
255

$$$$