910
  -OEChem-05032419532D

 29 29  0     1  0  0  0  0  0999 V2000
    4.5981    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  2  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
910

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
306

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAYwyILAAgCIAqTS2ACCAAAlAgAIiIGIZMgKIDrAlZGEYYhklABIycebyLCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-4-(2-formamidophenyl)-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-4-(2-formamidophenyl)-4-oxidanylidene-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-4-(2-formamidophenyl)-4-keto-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
BYHJHXPTQMMKCA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.3

> <PUBCHEM_EXACT_MASS>
236.07970687

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
236.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)NC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)NC=O

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.07970687

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  12  8
11  14  8
12  15  8
14  16  8
15  16  8
8  5  3

$$$$