123802
  -OEChem-05102418132D

 41 41  0     1  0  0  0  0  0999 V2000
    5.1350   -1.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.4440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.4440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.9440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -0.4440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7690   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711   -0.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.3363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -2.0266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.5310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.5310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    2.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    3.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590   -3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
 14  2  1  6  0  0  0
  2 31  1  0  0  0  0
 16  3  1  6  0  0  0
  3 34  1  0  0  0  0
 17  4  1  1  0  0  0
  4 35  1  0  0  0  0
 18  5  1  1  0  0  0
  5 36  1  0  0  0  0
  6 19  1  0  0  0  0
  6 39  1  0  0  0  0
  7 20  1  0  0  0  0
  7 40  1  0  0  0  0
  8 19  2  0  0  0  0
  9 21  2  0  0  0  0
 10 22  1  0  0  0  0
 10 41  1  0  0  0  0
 12 11  1  1  0  0  0
 11 21  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  1  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  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
 18 20  1  0  0  0  0
 18 29  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 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123802

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
418

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByPAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYACALABgAIAAGQGAIAAAAAAAAAAIFIAAATEBIAgAQHQAAHFgCXAAH6+aeQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxy-1-oxoethyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1<I>R</I>,2<I>R</I>)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,4S,5R,6R)-2,4-bis(oxidanyl)-5-(2-oxidanylethanoylamino)-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,4S,5R,6R)-5-(glycoloylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FDJKUWYYUZCUJX-AJKRCSPLSA-N

> <PUBCHEM_XLOGP3_AA>
-4.1

> <PUBCHEM_EXACT_MASS>
325.10089580

> <PUBCHEM_MOLECULAR_FORMULA>
C11H19NO10

> <PUBCHEM_MOLECULAR_WEIGHT>
325.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)NC(=O)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O

> <PUBCHEM_CACTVS_TPSA>
197

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.10089580

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
12  11  5
13  24  5
14  2  6
16  3  6
17  4  5
18  5  5

$$$$