19233
 OpenBabel05082101102D

 23 22  0  0  1  0  0  0  0  0999 V2000
    5.4641    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  6  0  0  0
  7  2  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  6  0  0  0
  8  3  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  6  0  0  0
  9  4  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  1  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19233

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
126

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAIAAgQgAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKDABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>)-2,3,4,5-tetrahydroxyhexanal

>  <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5S)-2,3,4,5-tetrakis(oxidanyl)hexanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
PNNNRSAQSRJVSB-BXKVDMCESA-N

>  <PUBCHEM_XLOGP3_AA>
-2.4

>  <PUBCHEM_EXACT_MASS>
164.068473

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
164.16

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

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

>  <PUBCHEM_CACTVS_TPSA>
98

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.068473

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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
7  2  5
8  3  5
9  4  6

$$$$
