11811
  -OEChem-05302104172D

 28 28  0     1  0  0  0  0  0999 V2000
    6.0010    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0350    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 27  1  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  2  0  0  0  0
  8  5  1  1  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11811

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
282

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAQwzoBAAgCIAqTSSACCAAAkIAAIiIGHTMgKJjqSlZOAcYBk0BEI2cebyLCOAAABAAACEAAAAAIAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-4-(2-amino-3-hydroxy-phenyl)-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-4-(2-azanyl-3-oxidanyl-phenyl)-4-oxidanylidene-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-4-(2-amino-3-hydroxy-phenyl)-4-keto-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VCKPUUFAIGNJHC-LURJTMIESA-N

> <PUBCHEM_XLOGP3_AA>
-2.5

> <PUBCHEM_EXACT_MASS>
224.07970687

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
224.21

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C(=C1)O)N)C(=O)C[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.07970687

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  12  8
11  13  8
12  15  8
13  16  8
15  16  8
8  5  5

$$$$
