60140948
  -OEChem-04242402232D

 15 13  0     1  0  0  0  0  0999 V2000
    5.1350    0.9815    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0185    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.4815    0.0000 C   0  5  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    1.0185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -1.0185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -1.0185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.6945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790   -0.9214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059   -0.0745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
60140948

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
23.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
butan-2-ol;yttrium

> <PUBCHEM_IUPAC_CAS_NAME>
2-butanol;yttrium

> <PUBCHEM_IUPAC_NAME_MARKUP>
butan-2-ol;yttrium

> <PUBCHEM_IUPAC_NAME>
butan-2-ol;yttrium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butan-2-ol;yttrium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butan-2-ol;yttrium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H9O.Y/c1-3-4(2)5;/h3-5H,1-2H3;/q-1;

> <PUBCHEM_IUPAC_INCHIKEY>
TUQHTVYPJUKXJT-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
161.971178

> <PUBCHEM_MOLECULAR_FORMULA>
C4H9OY-

> <PUBCHEM_MOLECULAR_WEIGHT>
162.02

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[CH-]C(C)O.[Y]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[CH-]C(C)O.[Y]

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
161.971178

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  4  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  2  3

$$$$