92779
  -OEChem-12200711062D

 21 20  0     1  0  0  0  0  0999 V2000
    4.5981   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
92779

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
98.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBIAAAAAQAAEAAABAACIAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-4-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME>
2-hydroxy-4-methylpentanoic acid

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/f/h8H

> <PUBCHEM_CACTVS_XLOGP>
0.8

> <PUBCHEM_EXACT_MASS>
132.078644

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12O3

> <PUBCHEM_MOLECULAR_WEIGHT>
132.15768

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

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

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
132.078644

> <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>
1

> <PUBCHEM_SUBSTANCE_ID>
4617518

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
6047663

> <PUBCHEM_XREF_EXT_ID>
6047663

> <PUBCHEM_EXT_DATASOURCE_URL>
http://cdb.ics.uci.edu

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://cdb.ics.uci.edu/CHEMDB/Web/cgibin/ChemicalDetailWeb.py?chemical_id=6047663

> <PUBCHEM_CID_ASSOCIATIONS>
92779  1

> <PUBCHEM_BONDANNOTATIONS>
6  1  3

$$$$