59318928
  -OEChem-05052418522D

 16 11  0     0  0  0  0  0  0999 V2000
    4.5981   -0.0600    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4400    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4400    0.0000 Y   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   -0.0600    0.0000 C   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   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 H   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
    2.2460   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.0600    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
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59318928

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
18.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBAIAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
propan-2-ol;yttrium

> <PUBCHEM_IUPAC_CAS_NAME>
2-propanol;yttrium

> <PUBCHEM_IUPAC_NAME_MARKUP>
propan-2-ol;yttrium

> <PUBCHEM_IUPAC_NAME>
propan-2-ol;yttrium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propan-2-ol;yttrium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propan-2-ol;yttrium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H8O.4Y/c1-3(2)4;;;;/h3-4H,1-2H3;;;;

> <PUBCHEM_IUPAC_INCHIKEY>
RTLCFSMSAACYPN-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
415.68087

> <PUBCHEM_MOLECULAR_FORMULA>
C3H8OY4

> <PUBCHEM_MOLECULAR_WEIGHT>
415.72

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)O.[Y].[Y].[Y].[Y]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)O.[Y].[Y].[Y].[Y]

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.68087

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
5

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  2  6
1  5  6
2  3  6
3  4  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$