10057489
  -OEChem-04262416202D

 20 19  0     1  0  0  0  0  0999 V2000
    4.2690   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
  4  9  1  0  0  0  0
  5  8  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
  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
M  END
> <PUBCHEM_COMPOUND_CID>
10057489

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
55.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAQAAFAAABAABAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R)-3-methylbutane-1,2,4-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R)-3-methylbutane-1,2,4-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>)-3-methylbutane-1,2,4-triol

> <PUBCHEM_IUPAC_NAME>
(2S,3R)-3-methylbutane-1,2,4-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R)-3-methylbutane-1,2,4-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R)-3-methylbutane-1,2,4-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H12O3/c1-4(2-6)5(8)3-7/h4-8H,2-3H2,1H3/t4-,5-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RXEJCNRKXVSXDJ-RFZPGFLSSA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
120.078644241

> <PUBCHEM_MOLECULAR_FORMULA>
C5H12O3

> <PUBCHEM_MOLECULAR_WEIGHT>
120.15

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CO)[C@@H](CO)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
120.078644241

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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
4  7  6

$$$$