23682211
  -OEChem-04262410312D

 39 38  0     1  0  0  0  0  0999 V2000
    8.5991    3.9050    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.4050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.9050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2331    3.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    1.5390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -1.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5369   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  2  1  1  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
 14  5  1  6  0  0  0
  5 32  1  0  0  0  0
 15  6  1  1  0  0  0
  6 31  1  0  0  0  0
 17  7  1  6  0  0  0
  7 33  1  0  0  0  0
  8 19  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  1  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  CHG  2   1   1  10  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23682211

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
509

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByPABgQAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgQECAAACBSlwAKAAAAQBgigACBiADAAAAAgABAIAAAwAAgBEAIgAQACQAAFAAAjAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
potassium;[(E)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanylbut-3-enylideneamino] sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
potassium;[(E)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]thio]but-3-enylideneamino] sulfate

> <PUBCHEM_IUPAC_NAME_MARKUP>
potassium;[(<I>E</I>)-1-[(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]sulfanylbut-3-enylideneamino] sulfate

> <PUBCHEM_IUPAC_NAME>
potassium;[(E)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
potassium;[(E)-1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
potassium;[(E)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]thio]but-3-enylideneamino] sulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H17NO9S2.K/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);/q;+1/p-1/b11-6+;/t5-,7-,8+,9-,10+;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
QKFAFSGJTMHRRY-OCFLFPRFSA-M

> <PUBCHEM_EXACT_MASS>
396.99035492

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16KNO9S2

> <PUBCHEM_MOLECULAR_WEIGHT>
397.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+]

> <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.[K+]

> <PUBCHEM_CACTVS_TPSA>
203

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.99035492

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  10  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  19  5
18  2  5
14  5  6
15  6  5
17  7  6

$$$$