25561
  -OEChem-02210610052D

 25 24  0     1  0  0  0  0  0999 V2000
    6.8671    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
    6.0010    0.0600    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  3  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   -1.4400    0.0000 C   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
    2.5369   -1.9400    0.0000 N   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
    3.4030    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0600    0.0000 O   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
    5.1350    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8600    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
    2.5369   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6300    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
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
25561

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4Y8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIEADBKAgACAIEgAACwAKQAQAIAAAAGAAAAACIgQAAAAIAACCAABIEAEAEAJAAFgAXnAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-acetamido-4-carbamoyl-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-acetamido-4-carbamoyl-butanoic acid

> <PUBCHEM_IUPAC_NAME>
2-acetamido-4-carbamoyl-butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-acetamido-4-aminocarbonyl-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-acetamido-4-carbamoyl-butanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/f/h9,12H,8H2

> <PUBCHEM_CACTVS_XLOGP>
-1.622

> <PUBCHEM_OPENEYE_MF>
C7H12N2O4

> <PUBCHEM_OPENEYE_MW>
188.181

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC(CCC(=O)N)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
109.49

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_SUBSTANCE_ID>
680315

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
002490973

> <PUBCHEM_SUBSTANCE_SYNONYM>
2490-97-3
30703-24-3
7577-60-8
Aceglutamid
Aceglutamida [INN-Spanish]
Aceglutamide
Aceglutamidum [INN-Latin]
Acetylglutamine
EINECS 219-647-7
Glutamine, N2-acetyl-, L- (8CI)
L-Glutamine, N2-acetyl-
N(sup2)-Acetyl-L-glutamine
N-Acetyl-L-glutamine
N2-Acetyl-L-glutamine
NSC 186896

> <PUBCHEM_GENERIC_REGISTRY_NAME>
2490-97-3
30703-24-3
7577-60-8

> <PUBCHEM_XREF_EXT_ID>
002490973

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=002490973

> <PUBCHEM_CID_ASSOCIATIONS>
25561  1

> <PUBCHEM_BONDANNOTATIONS>
5  4  3

$$$$