9816401
  -OEChem-04242423522D

 34 34  0     1  0  0  0  0  0999 V2000
    4.2690    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.6550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    1.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    1.6550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5369    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5369   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -0.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  9  2  1  1  0  0  0
 15  2  1  1  0  0  0
 10  3  1  6  0  0  0
  3 28  1  0  0  0  0
 13  4  1  6  0  0  0
  4 29  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6 17  1  0  0  0  0
  6 34  1  0  0  0  0
  7 17  2  0  0  0  0
 11  8  1  6  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  1  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  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 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9816401

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
274

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCABABgAIAACQCAIAAAAAAAAAAIFAAAATEAIAgAQDQAAHEAAHAAHwcAUAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-[(2R,3S,4R,5R,6S)-5-azanyl-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxypropanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-methylol-tetrahydropyran-4-yl]oxypropionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MSFSPUZXLOGKHJ-GLPGPYIRSA-N

> <PUBCHEM_XLOGP3_AA>
-4.6

> <PUBCHEM_EXACT_MASS>
251.10050188

> <PUBCHEM_MOLECULAR_FORMULA>
C9H17NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
251.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)OC1C(C(OC(C1O)CO)O)N

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

> <PUBCHEM_CACTVS_TPSA>
143

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
251.10050188

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

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

$$$$