60160725
  -OEChem-05052414112D

  9  7  0     0  0  0  0  0  0999 V2000
    4.5981   -0.0600    0.0000 Sc  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60160725

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
34.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acetic acid;scandium

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid;scandium

> <PUBCHEM_IUPAC_NAME_MARKUP>
acetic acid;scandium

> <PUBCHEM_IUPAC_NAME>
acetic acid;scandium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanoic acid;scandium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid;scandium

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

> <PUBCHEM_IUPAC_INCHIKEY>
OQRMRSDZEJMEHR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
104.977036

> <PUBCHEM_MOLECULAR_FORMULA>
C2H4O2Sc

> <PUBCHEM_MOLECULAR_WEIGHT>
105.01

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
104.977036

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  2  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$