60161332
  -OEChem-04262423572D

 12  9  0     0  0  0  0  0  0999 V2000
    3.1350    1.0000    0.0000 Tm  0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60161332

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
34.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acetic acid;thulium;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid;thulium;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
acetic acid;thulium;hydrate

> <PUBCHEM_IUPAC_NAME>
acetic acid;thulium;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanoic acid;thulium;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid;thulium;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H4O2.H2O.Tm/c1-2(3)4;;/h1H3,(H,3,4);1H2;

> <PUBCHEM_IUPAC_INCHIKEY>
FUIDDQQAFJYALS-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
246.965913

> <PUBCHEM_MOLECULAR_FORMULA>
C2H6O3Tm

> <PUBCHEM_MOLECULAR_WEIGHT>
247.00

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)O.O.[Tm]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O.O.[Tm]

> <PUBCHEM_CACTVS_TPSA>
38.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.965913

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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  2  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$