59748558
  -OEChem-04162411012D

 23 22  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
    4.2690   -0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -1.4050    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
    3.4030    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.7150    0.0000 H   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
    3.4030   -0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    1.0950    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   -0.0950    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
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  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
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 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
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59748558

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
74.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAAAQAAFAAABAADAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methylpentane-1,2,4-triol

> <PUBCHEM_IUPAC_CAS_NAME>
3-methylpentane-1,2,4-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methylpentane-1,2,4-triol

> <PUBCHEM_IUPAC_NAME>
3-methylpentane-1,2,4-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylpentane-1,2,4-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylpentane-1,2,4-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H14O3/c1-4(5(2)8)6(9)3-7/h4-9H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
SUPYMBVJBLNMEQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
134.094294304

> <PUBCHEM_MOLECULAR_FORMULA>
C6H14O3

> <PUBCHEM_MOLECULAR_WEIGHT>
134.17

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

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

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
134.094294304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  3
6  2  3
4  7  3

$$$$