439251
  -OEChem-04262411412D

 22 21  0     1  0  0  0  0  0999 V2000
    5.1350    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059    0.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590    0.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790   -1.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059   -0.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  1 20  1  0  0  0  0
  2  7  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
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 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>
439251

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
130

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADhSggAICCAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBAAAAAAQAAFAAABAABCAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2,4-dihydroxy-3,3-dimethyl-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2,4-dihydroxy-3,3-dimethylbutanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-3,3-dimethyl-2,4-bis(oxidanyl)butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2,4-dihydroxy-3,3-dimethyl-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/t4-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OTOIIPJYVQJATP-BYPYZUCNSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
148.07355886

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
148.16

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CO)[C@H](C(=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>
6  1  5

$$$$