4180364
 OpenBabel05082101102D

 24 24  0  0  1  0  0  0  0  0999 V2000
    2.9440   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8100    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9440    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8881   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023   -2.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -2.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    2.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274    2.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300   -1.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    1.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200    2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4180364

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
144

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACASggAIACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAAAAAACQAABAAAHAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol

>  <PUBCHEM_IUPAC_NAME>
2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5-dimethylol-1,4-dioxane-2,5-diol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12O6/c7-1-5(9)3-12-6(10,2-8)4-11-5/h7-10H,1-4H2

>  <PUBCHEM_IUPAC_INCHIKEY>
KEQUNHIAUQQPAC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.1

>  <PUBCHEM_EXACT_MASS>
180.063388

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.16

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(OCC(O1)(CO)O)(CO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(OCC(O1)(CO)O)(CO)O

>  <PUBCHEM_CACTVS_TPSA>
99.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.063388

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
7  3  3
8  4  3

$$$$
