65249
  -OEChem-05302104182D

 19 18  0     1  0  0  0  0  0999 V2000
    5.4641   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8100    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
    4.5981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    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
    3.9875   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.2726    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
    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
    6.8671    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  6  5  1  6  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65249

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
145

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjhgAYCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACEAQAACAAQAABNgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-acetamido-3-hydroxy-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-acetamido-3-hydroxypropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-acetamido-3-hydroxypropanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-acetamido-3-hydroxypropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-acetamido-3-oxidanyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-acetamido-3-hydroxy-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JJIHLJJYMXLCOY-BYPYZUCNSA-N

> <PUBCHEM_XLOGP3>
-1.2

> <PUBCHEM_EXACT_MASS>
147.05315777

> <PUBCHEM_MOLECULAR_FORMULA>
C5H9NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
147.13

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

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

> <PUBCHEM_CACTVS_TPSA>
86.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
147.05315777

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
6  5  6

$$$$
