71433527
  -OEChem-05072415562D

 34 33  0     1  0  0  0  0  0999 V2000
    2.8660    1.6550    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1550    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3660    2.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301   -1.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -1.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -2.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -1.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  2  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
 13  4  1  1  0  0  0
  4 29  1  0  0  0  0
 15  5  1  6  0  0  0
  5 30  1  0  0  0  0
 17  6  1  1  0  0  0
  6 31  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  2  0  0  0  0
 14 12  1  1  0  0  0
 12 19  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  CHG  2   2   1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71433527

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
424

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByPCBAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAIAAEQEDAAAAAAAAAAAIAIAAATEAIAgAAHQAAHFgCXAAHwcAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;[(3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxy-tetrahydropyran-2-yl]methyl sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;[(3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxy-2-oxanyl]methyl sulfate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;[(3<I>S</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl sulfate

> <PUBCHEM_IUPAC_NAME>
sodium;[(3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;[(3S,4R,5S,6R)-5-acetamido-3,4,6-tris(oxidanyl)oxan-2-yl]methyl sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;[(3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxy-tetrahydropyran-2-yl]methyl sulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H15NO9S.Na/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16;/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16);/q;+1/p-1/t4?,5-,6+,7+,8+;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
CBUJZKTVEFVBBG-IFQWTVPISA-M

> <PUBCHEM_EXACT_MASS>
323.02869648

> <PUBCHEM_MOLECULAR_FORMULA>
C8H14NNaO9S

> <PUBCHEM_MOLECULAR_WEIGHT>
323.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)[O-])O)O.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@H]1[C@H]([C@@H](C(O[C@H]1O)COS(=O)(=O)[O-])O)O.[Na+]

> <PUBCHEM_CACTVS_TPSA>
174

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.02869648

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
2  9  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  12  5
16  18  3
13  4  5
15  5  6
17  6  5

$$$$