3080614
  -OEChem-05191316372D

 15 14  0     0  0  0  0  0  0999 V2000
    7.7331   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3080614

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
175

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAAAADBgAQACALAAgAIAAGQGAIAAAAAAAAAAIDIAAACAAAAACAAAAAABgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(carboxymethylamino)-2-oxo-acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(carboxymethylamino)-2-oxoacetic acid

> <PUBCHEM_IUPAC_NAME>
2-(carboxymethylamino)-2-oxoacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-hydroxy-2-oxoethylamino)-2-oxidanylidene-ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(carboxymethylamino)-2-keto-acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H5NO5/c6-2(7)1-5-3(8)4(9)10/h1H2,(H,5,8)(H,6,7)(H,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
BIMZLRFONYSTPT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
147.016772

> <PUBCHEM_MOLECULAR_FORMULA>
C4H5NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
147.0862

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)O)NC(=O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
147.016772

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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_COORDINATE_TYPE>
1
5
255

$$$$