1738118
  -OEChem-05302104252D

 30 29  0     1  0  0  0  0  0999 V2000
    6.0010   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    0.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -0.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    0.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 24  1  0  0  0  0
  9  2  1  1  0  0  0
  2 25  1  0  0  0  0
 11  3  1  6  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
 10  7  1  6  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1738118

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
221

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYCAALAAgAIAAkQkAAAAAAAAAAAAIGIAAADEBYAgCAEQAAHNgCRAAH6XANAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1R,2R,3S,4R)-1-formyl-2,3,4,5-tetrahydroxy-pentyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2R,3R,4S,5R)-3,4,5,6-tetrakis(oxidanyl)-1-oxidanylidene-hexan-2-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1R,2R,3S,4R)-1-formyl-2,3,4,5-tetrahydroxy-pentyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MBLBDJOUHNCFQT-LXGUWJNJSA-N

> <PUBCHEM_XLOGP3_AA>
-3.4

> <PUBCHEM_EXACT_MASS>
221.08993720

> <PUBCHEM_MOLECULAR_FORMULA>
C8H15NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
221.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC(C=O)C(C(C(CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
221.08993720

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
8  1  5
9  2  5
11  3  6
10  7  6

$$$$
