65065
  -OEChem-05302104182D

 21 20  0     1  0  0  0  0  0999 V2000
    6.3301    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7  6  1  6  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65065

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
212

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACABgAACAEQAAGFgCQAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-acetamidobutanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-acetamidobutanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-acetamidobutanedioic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-acetamidobutanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-acetamidobutanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-acetamidosuccinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OTCCIMWXFLJLIA-BYPYZUCNSA-N

> <PUBCHEM_XLOGP3>
-1.1

> <PUBCHEM_EXACT_MASS>
175.04807239

> <PUBCHEM_MOLECULAR_FORMULA>
C6H9NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
175.14

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

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

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
175.04807239

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
7  6  6

$$$$
