6911854
  -OEChem-04292400312D

 39 39  0     1  0  0  0  0  0999 V2000
    6.0010   -0.4050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    3.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    1.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -0.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5369   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  1  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
 13  4  1  6  0  0  0
  4 31  1  0  0  0  0
 14  5  1  1  0  0  0
  5 30  1  0  0  0  0
 16  6  1  6  0  0  0
  6 32  1  0  0  0  0
  7 18  1  0  0  0  0
  7 33  1  0  0  0  0
  8 12  1  0  0  0  0
  9 39  1  0  0  0  0
 12 19  2  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 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  1  1  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6911854

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
503

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByPABgAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgQECAAACBSlwAKAAAAQBoigACBiADAAAAAgABAIAAAwAAgBEAIgAQACQAAFAAAjAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1E)-N-sulfooxybut-3-enimidothioate

> <PUBCHEM_IUPAC_CAS_NAME>
(1E)-N-sulfooxy-3-butenimidothioic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1<I>E</I>)-<I>N</I>-sulfooxybut-3-enimidothioate

> <PUBCHEM_IUPAC_NAME>
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxybut-3-enimidothioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (1E)-N-sulfooxybut-3-enimidothioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1E)-N-sulfoxybut-3-enimidothioic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PHZOWSSBXJXFOR-PTGZALFTSA-N

> <PUBCHEM_XLOGP3_AA>
-1.1

> <PUBCHEM_EXACT_MASS>
359.03447347

> <PUBCHEM_MOLECULAR_FORMULA>
C10H17NO9S2

> <PUBCHEM_MOLECULAR_WEIGHT>
359.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
200

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.03447347

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
17  1  5
15  18  5
13  4  6
14  5  5
16  6  6

$$$$
