16217509
  -OEChem-10191113482D

 33 33  0     1  0  0  0  0  0999 V2000
    6.0010    0.9050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5369    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  7  3  1  6  0  0  0
  3 24  1  0  0  0  0
  8  4  1  1  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 12  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 27  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16217509

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
201

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOABAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgQACAAACBSkwAKCAAAABggAAAAAAAAAAAAAABAAAAAAAAABEAIgAAACQAAFAAAjAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4R,6S)-2-(hydroxymethyl)-6-isopropylsulfanyl-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4R,6S)-2-(hydroxymethyl)-6-(propan-2-ylthio)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(3R,4R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyl-oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,4R,5R)-2-(isopropylthio)-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5?,6-,7+,8?,9-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BPHPUYQFMNQIOC-YQXWHEHVSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
238.087494

> <PUBCHEM_MOLECULAR_FORMULA>
C9H18O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
238.30122

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)SC1C(C(C(C(O1)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)S[C@H]1C([C@@H]([C@H](C(O1)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.087494

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
11  1  5
10  19  3
7  3  6
8  4  5
9  18  3

$$$$