62105
 OpenBabel05082101102D

 22 22  0  0  1  0  0  0  0  0999 V2000
    4.1760   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0420    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0420   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731   -1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520   -0.0369    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 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  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
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62105

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
126

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMABgAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgQACAAACASEwACCAAAAAggAAAAAAAAAAAAAABAAAAAAAAAAAAAgAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12O2S2/c1-5(7)3-10-6(2,8)4-9-5/h7-8H,3-4H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NHKIYYMFGJBOTK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.6

>  <PUBCHEM_EXACT_MASS>
180.027872

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O2S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CSC(CS1)(C)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CSC(CS1)(C)O)O

>  <PUBCHEM_CACTVS_TPSA>
91.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.027872

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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

$$$$
