65124
  -OEChem-05302104182D

 26 26  0     1  0  0  0  0  0999 V2000
    2.5369    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4030    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6550    0.0000 N   0  3  0  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
    6.0010   -1.3450    0.0000 C   0  0  1  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
    5.1350    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6550    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
    3.4030    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 25  1  0  0  0  0
  2 16  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  9  6  1  1  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  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
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
65124

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
278

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAUCAAADCzBmAQwzoBQQgCJAiTSSwCCAAAgIgAoiIGHbIoKJjKSkZOAcABk0FEI2AeYyKCOIAAAQAAAEABAAACAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-(4-hydroxy-3-nitro-phenyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-(3-nitro-4-oxidanyl-phenyl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-(4-hydroxy-3-nitro-phenyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FBTSQILOGYXGMD-LURJTMIESA-N

> <PUBCHEM_XLOGP3>
-2

> <PUBCHEM_EXACT_MASS>
226.05897142

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
226.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)[N+](=O)[O-])O

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.05897142

> <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  14  8
13  15  8
14  15  8
9  6  5

$$$$
