98330
 OpenBabel05082101102D

 16 16  0  0  1  0  0  0  0  0999 V2000
    4.2690   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
98330

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
68.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMABgAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgQACAAAAACkwAKAAAAAAggAAAAAAAAAAAAAABAAAAAAAAAAEAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4-dithiane-2,5-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
1,4-dithiane-2,5-diol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,4-dithiane-2,5-diol

>  <PUBCHEM_IUPAC_NAME>
1,4-dithiane-2,5-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4-dithiane-2,5-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4-dithiane-2,5-diol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H8O2S2/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2

>  <PUBCHEM_IUPAC_INCHIKEY>
YUIOPHXTILULQC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.3

>  <PUBCHEM_EXACT_MASS>
151.996572

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H8O2S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(SCC(S1)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(SCC(S1)O)O

>  <PUBCHEM_CACTVS_TPSA>
91.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
151.996572

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
5  3  3
6  4  3

$$$$
