47
  -OEChem-12200712032D

 19 18  0     1  0  0  0  0  0999 V2000
    4.2690   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
47

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
128

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQSAgAACCAAAAgAIAICQCAIAAAAAAAAAAAFAAAAAABIAAAAAQAAEAAAAAACIAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-2-oxo-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-keto-3-methyl-valeric acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/f/h8H

> <PUBCHEM_CACTVS_XLOGP>
0.7

> <PUBCHEM_EXACT_MASS>
130.062994

> <PUBCHEM_MOLECULAR_FORMULA>
C6H10O3

> <PUBCHEM_MOLECULAR_WEIGHT>
130.1418

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C(=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>
1

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
158410

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
001460340

> <PUBCHEM_SUBSTANCE_SYNONYM>
1460-34-0
2-OXO-3-METHYLVALERIC ACID
3-Ethyl-3-methylpyruvic acid
3-Methyl-2-oxovaleric acid
3715-31-9
EINECS 215-955-0
alpha-Keto-beta-methylvaleric acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
1460-34-0
3715-31-9

> <PUBCHEM_XREF_EXT_ID>
001460340

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=001460340

> <PUBCHEM_CID_ASSOCIATIONS>
47  1

> <PUBCHEM_BONDANNOTATIONS>
4  6  3

$$$$