656556
  -OEChem-04262417302D

 48 48  0     1  0  0  0  0  0999 V2000
    6.0010   -1.0950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.4050    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    1.9050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.4050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2331    2.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    1.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5369   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    0.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    2.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    3.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  1  0  0  0
  1 21  1  0  0  0  0
  2 10  2  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
 15  5  1  1  0  0  0
  5 34  1  0  0  0  0
 16  6  1  6  0  0  0
  6 35  1  0  0  0  0
 17  7  1  6  0  0  0
  7 36  1  0  0  0  0
  8 20  1  0  0  0  0
  8 43  1  0  0  0  0
  9 14  1  0  0  0  0
 14 21  2  3  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  1  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  CHG  1  11  -1
M  END
> <PUBCHEM_COMPOUND_CID>
656556

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
579

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByPABgAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgQECAAACBSlwAKCAAAQBgogAAAgAHBAAAAAABAAAAAwAAABEAIgAAACQAAFAAAjAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[5-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-pentylidene]amino] sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
[[5-methylsulfinyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]thio]pentylidene]amino] sulfate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[5-methylsulfinyl-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]sulfanylpentylidene]amino] sulfate

> <PUBCHEM_IUPAC_NAME>
[[5-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-5-methylsulfinyl-pentylidene]amino] sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[5-methylsulfinyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]thio]pentylidene]amino] sulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/t7-,9-,10+,11-,12+,25?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GMMLNKINDDUDCF-SISVVIKZSA-M

> <PUBCHEM_XLOGP3_AA>
-2.1

> <PUBCHEM_EXACT_MASS>
436.04058442

> <PUBCHEM_MOLECULAR_FORMULA>
C12H22NO10S3-

> <PUBCHEM_MOLECULAR_WEIGHT>
436.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)CCCCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)CCCCC(=NOS(=O)(=O)[O-])S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
239

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.04058442

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  1  5
14  21  1
18  20  5
2  26  3
15  5  5
16  6  6
17  7  6

$$$$