69362
  -OEChem-05302104182D

 18 17  0     0  0  0  0  0  0999 V2000
    2.5369   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930    1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  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
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  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
M  END
> <PUBCHEM_COMPOUND_CID>
69362

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
95.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABQAAAAAQAAFIAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-3-methyl-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-3-methylbutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-hydroxy-3-methylbutanoic acid

> <PUBCHEM_IUPAC_NAME>
3-hydroxy-3-methylbutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-3-oxidanyl-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-3-methyl-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
AXFYFNCPONWUHW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
118.062994177

> <PUBCHEM_MOLECULAR_FORMULA>
C5H10O3

> <PUBCHEM_MOLECULAR_WEIGHT>
118.13

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

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

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
118.062994177

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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

$$$$
