70914
  -OEChem-01250809542D

 24 23  0     1  0  0  0  0  0999 V2000
    2.5369    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  7  6  1  1  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 13  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
70914

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
225

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACABIAgCAEQAAEFgCQAACsJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1/f/h8,10,12H

> <PUBCHEM_CACTVS_XLOGP>
-3.1

> <PUBCHEM_EXACT_MASS>
189.063722

> <PUBCHEM_MOLECULAR_FORMULA>
C7H11NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
189.16594

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

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

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
189.063722

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
3897

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00624

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 2.3.1.1
Is a reactant or product of enzyme EC 2.3.1.35
Is a reactant or product of enzyme EC 2.7.2.8
Is a reactant or product of enzyme EC 6.3.4.16

> <PUBCHEM_SUBSTANCE_SYNONYM>
1188-37-0
C00624
N-Acetyl-L-glutamate
N-Acetyl-L-glutamic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
1188-37-0

> <PUBCHEM_XREF_EXT_ID>
C00624

> <PUBCHEM_GENBANK_PROTEIN_ID>
21465503
21465504
34810913
34810914
34810915
55670479
55670480
55670481
55670482
55670483
55670484
55670485
55670486
55670487
55670488
66360301
66360302
75766294
75766295
75766296
75766297
75766298
75766299
85544316
85544317
85544318
85544321
85544322
85544323
85544324
85544325
85544326
85544327
85544328
85544329
85544330
85544331
85544332
116667921
116667922
116667923
116667924
116667925
116667926

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00624

> <PUBCHEM_CID_ASSOCIATIONS>
70914  1

> <PUBCHEM_BONDANNOTATIONS>
7  6  5

$$$$