65065
  -OEChem-02040816032D

 21 20  0     1  0  0  0  0  0999 V2000
    2.5369    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -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  1  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_ID_TYPE>
1

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/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/f/h7,9,11H

> <PUBCHEM_CACTVS_XLOGP>
-3.4

> <PUBCHEM_EXACT_MASS>
175.048072

> <PUBCHEM_MOLECULAR_FORMULA>
C6H9NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
175.13936

> <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>
175.048072

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
4284

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C01042

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 2.3.1.17
Is a reactant or product of enzyme EC 3.5.1.15

> <PUBCHEM_SUBSTANCE_SYNONYM>
C01042
N-Acetyl-L-aspartate

> <PUBCHEM_XREF_EXT_ID>
C01042

> <PUBCHEM_GENBANK_PROTEIN_ID>
110590413
110590414
114794705
114794706

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C01042

> <PUBCHEM_CID_ASSOCIATIONS>
65065  1

> <PUBCHEM_BONDANNOTATIONS>
7  6  5

$$$$