70
 OpenBabel05082101102D

 19 18  0  0  0  0  0  0  0  0999 V2000
    4.5981   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 O   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
    3.7320    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
    2.8660   -1.2500    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
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.7249    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
    2.2460   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  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 10  1  0  0  0  0
  5  8  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
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
70

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
126

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQSAgAACCAAAAgAIAICQCAIAAAAAAAAAAAFAAAAAABIAAAAAQAAEAAAAAACIAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-2-oxo-pentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-2-oxopentanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-2-oxopentanoic acid

>  <PUBCHEM_IUPAC_NAME>
4-methyl-2-oxopentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-2-oxidanylidene-pentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-keto-4-methyl-valeric acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)

>  <PUBCHEM_IUPAC_INCHIKEY>
BKAJNAXTPSGJCU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.9

>  <PUBCHEM_EXACT_MASS>
130.062994

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
130.14

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

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

>  <PUBCHEM_CACTVS_TPSA>
54.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
130.062994

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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

$$$$
