68946914
  -OEChem-04242410352D

 43 43  0     1  0  0  0  0  0999 V2000
    5.1350   -1.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -2.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.5670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.5670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -0.0670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -0.5670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7690   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711   -0.9920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -2.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790   -3.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059   -2.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    2.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    3.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    3.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    2.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
 11  2  1  6  0  0  0
  2 32  1  0  0  0  0
 13  3  1  1  0  0  0
  3 33  1  0  0  0  0
 14  4  1  6  0  0  0
  4 36  1  0  0  0  0
 15  5  1  1  0  0  0
  5 37  1  0  0  0  0
  6 17  1  0  0  0  0
  6 40  1  0  0  0  0
  7 18  2  0  0  0  0
  9  8  1  1  0  0  0
  8 18  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  1  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68946914

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
340

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYCCALABgAIAAEQEAAAAAAAAAAAAIEIAAATEAIAgAAHQAAHFgCXAAHw8KcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2R,3R,4S,6R)-4,6-dihydroxy-6-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-3-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2R,3R,4S,6R)-4,6-dihydroxy-6-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3-oxanyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,6<I>R</I>)-4,6-dihydroxy-6-methyl-2-[(1<I>R</I>,2<I>R</I>)-1,2,3-trihydroxypropyl]oxan-3-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
N-[(2R,3R,4S,6R)-4,6-dihydroxy-6-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2R,3R,4S,6R)-6-methyl-4,6-bis(oxidanyl)-2-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxan-3-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(2R,3R,4S,6R)-4,6-dihydroxy-6-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-3-yl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H23NO7/c1-3-8(17)13-9-6(15)4-12(2,19)20-11(9)10(18)7(16)5-14/h6-7,9-11,14-16,18-19H,3-5H2,1-2H3,(H,13,17)/t6-,7+,9+,10+,11+,12+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GZUFCUPZEYYRSS-RDLPQPRLSA-N

> <PUBCHEM_XLOGP3_AA>
-2.2

> <PUBCHEM_EXACT_MASS>
293.14745207

> <PUBCHEM_MOLECULAR_FORMULA>
C12H23NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
293.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)NC1C(CC(OC1C(C(CO)O)O)(C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C)O)O

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.14745207

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
10  22  5
11  2  6
13  3  5
14  4  6
15  5  5
9  8  5

$$$$