161166
  -OEChem-02210611282D

 27 27  0     1  0  0  0  0  0999 V2000
    5.1350   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  2  0  0  0  0
  3 18  1  0  0  0  0
  4  7  2  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  6  0  0  0
  8 22  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
161166

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwc8AAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAABAAAAHgAAAAAIEADBLAwAyDAEmAACQIDSpAKIAIIASAACJACAgYgIIArIZJGVgDpkgGGAyQgAkLDIm8cAAACOAAIAAAAAAAAABAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-4-(2-aminophenyl)-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-4-(2-aminophenyl)-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-amino-4-(2-aminophenyl)-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-4-(2-aminophenyl)-4-oxo-butanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1/f/h14H

> <PUBCHEM_CACTVS_XLOGP>
-2.064

> <PUBCHEM_OPENEYE_MF>
C10H12N2O3

> <PUBCHEM_OPENEYE_MW>
208.214

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

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

> <PUBCHEM_CACTVS_TPSA>
106.41

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
7

> <PUBCHEM_SUBSTANCE_ID>
746480

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
002922830

> <PUBCHEM_SUBSTANCE_SYNONYM>
2922-83-0
CCRIS 4425
Kynurenine, L-
L-Kynurenine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
2922-83-0

> <PUBCHEM_XREF_EXT_ID>
002922830

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=002922830

> <PUBCHEM_CID_ASSOCIATIONS>
161166  1

> <PUBCHEM_BONDANNOTATIONS>
1  2  8
1  3  8
2  4  8
3  6  8
4  7  8
6  7  8
8  12  6

$$$$