44471442
  -OEChem-05062423572D

 23 22  0     1  0  0  0  0  0999 V2000
    5.1350    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  1 21  1  0  0  0  0
  2  7  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  1  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
  6 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>
44471442

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
65.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAAAQAAFAAABAADAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H14O3/c1-2-5(3-7)6(9)4-8/h5-9H,2-4H2,1H3/t5-,6+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OUWCMMDPQFNQHM-NTSWFWBYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
134.094294304

> <PUBCHEM_MOLECULAR_FORMULA>
C6H14O3

> <PUBCHEM_MOLECULAR_WEIGHT>
134.17

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

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

$$$$