439230
  -OEChem-05302104222D

 22 21  0     1  0  0  0  0  0999 V2000
    4.6350    0.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.1764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.1764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.7735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.7735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.3775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450   -1.6044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720   -0.7575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.2735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.2735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    1.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.0115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  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 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439230

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
123

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESggAICCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAEBYAAAAAQAAFIAAAAACIJAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R)-3,5-dihydroxy-3-methyl-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3R)-3,5-dihydroxy-3-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>)-3,5-dihydroxy-3-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME>
(3R)-3,5-dihydroxy-3-methylpentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R)-3-methyl-3,5-bis(oxidanyl)pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R)-3,5-dihydroxy-3-methyl-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KJTLQQUUPVSXIM-ZCFIWIBFSA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
148.07355886

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
148.16

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@](CCO)(CC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
148.07355886

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
5  1  6

$$$$
