123826
  -OEChem-05302104202D

 44 44  0     1  0  0  0  0  0999 V2000
    4.2690   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 13  2  1  1  0  0  0
  2 33  1  0  0  0  0
 14  3  1  6  0  0  0
  3 34  1  0  0  0  0
  4 17  1  0  0  0  0
  4 37  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 23  1  0  0  0  0
  7 44  1  0  0  0  0
  8 23  2  0  0  0  0
 12  9  1  6  0  0  0
  9 19  1  0  0  0  0
  9 29  1  0  0  0  0
 15 10  1  1  0  0  0
 10 18  1  0  0  0  0
 10 32  1  0  0  0  0
 21 11  1  6  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  1  0  0  0
 16 28  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123826

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
460

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYCCALABgAIAAGQGAAAAAAAAAAAAIGIAAEDUBoAwAAfQAAHFgCTAAH3UAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YTTRPBWEMMPYSW-HRRFRDKFSA-N

> <PUBCHEM_XLOGP3_AA>
-5.7

> <PUBCHEM_EXACT_MASS>
335.13286464

> <PUBCHEM_MOLECULAR_FORMULA>
C12H21N3O8

> <PUBCHEM_MOLECULAR_WEIGHT>
335.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(C(C(OC1NC(=O)CC(C(=O)O)N)CO)O)O

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

> <PUBCHEM_CACTVS_TPSA>
191

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.13286464

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
15  10  5
21  11  6
16  17  5
13  2  5
14  3  6
12  9  6

$$$$
