70914
  -OEChem-01250809532D

 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>
22390027

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
NMRShiftDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
20112345

> <PUBCHEM_SUBSTANCE_SYNONYM>
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/s

> <PUBCHEM_XREF_EXT_ID>
20112345

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.nmrshiftdb.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.nmrshiftdb.org/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/20112345

> <PUBCHEM_CID_ASSOCIATIONS>
70914  1

> <PUBCHEM_BONDANNOTATIONS>
7  6  5

$$$$