128
  -OEChem-05201303382D

 19 19  0     1  0  0  0  0  0999 V2000
    4.5691   -2.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711    2.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724    1.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -0.8939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -2.4328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -0.8939    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8968   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    1.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   -0.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275   -0.5309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    0.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    1.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    0.4819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -3.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -2.0366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355    3.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
128

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
212

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQBCALAAgAoAAGRPAAAAAEAAAABAIGIAAAAQBIAiAAUQAAEEgAAAAC8FwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(5-oxo-1,4-dihydroimidazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(5-oxo-1,4-dihydroimidazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-(5-oxo-1,4-dihydroimidazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(5-oxidanylidene-1,4-dihydroimidazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(5-keto-2-imidazolin-4-yl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)

> <PUBCHEM_IUPAC_INCHIKEY>
HEXMLHKQVUFYME-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
156.053492

> <PUBCHEM_MOLECULAR_FORMULA>
C6H8N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
156.13932

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(C(=O)N1)CCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(C(=O)N1)CCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
78.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.053492

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  12  3

$$$$