650
 OpenBabel05082101102D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.7320    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  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
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
650

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
71.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
butane-2,3-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
butane-2,3-dione

>  <PUBCHEM_IUPAC_NAME_MARKUP>
butane-2,3-dione

>  <PUBCHEM_IUPAC_NAME>
butane-2,3-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butane-2,3-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
biacetyl

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QSJXEFYPDANLFS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.3

>  <PUBCHEM_EXACT_MASS>
86.036779

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H6O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
86.09

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C(=O)C

>  <PUBCHEM_CACTVS_TPSA>
34.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
86.036779

>  <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>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
