152204
  -OEChem-05302104212D

 22 21  0     1  0  0  0  0  0999 V2000
    6.3301    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  6  5  1  1  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
152204

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
168

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACEBQAACAEQAAFNgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R)-2-acetamido-3-hydroxy-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R)-2-acetamido-3-hydroxybutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>)-2-acetamido-3-hydroxybutanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3R)-2-acetamido-3-hydroxybutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R)-2-acetamido-3-oxidanyl-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R)-2-acetamido-3-hydroxy-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h3,5,8H,1-2H3,(H,7,9)(H,10,11)/t3-,5+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PEDXUVCGOLSNLQ-WUJLRWPWSA-N

> <PUBCHEM_XLOGP3>
-0.9

> <PUBCHEM_EXACT_MASS>
161.06880783

> <PUBCHEM_MOLECULAR_FORMULA>
C6H11NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
161.16

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

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

> <PUBCHEM_CACTVS_TPSA>
86.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
161.06880783

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
7  1  5
6  5  5

$$$$
