59933259
  -OEChem-05052407402D

 16 14  0     1  0  0  0  0  0999 V2000
    5.4641   -0.0600    0.0000 Ac  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2 16  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
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59933259

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
23.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
actinium;butan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
actinium;2-butanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
actinium;butan-2-ol

> <PUBCHEM_IUPAC_NAME>
actinium;butan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
actinium;butan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
actinium;butan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H10O.Ac/c1-3-4(2)5;/h4-5H,3H2,1-2H3;

> <PUBCHEM_IUPAC_INCHIKEY>
NDTDENXDTUVTNO-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
301.10092

> <PUBCHEM_MOLECULAR_FORMULA>
C4H10AcO

> <PUBCHEM_MOLECULAR_WEIGHT>
301.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)O.[Ac]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)O.[Ac]

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
301.10092

> <PUBCHEM_TOTAL_CHARGE>
0

> <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  2  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  2  3

$$$$