68227046
  -OEChem-05092405002D

 29 30  0     1  0  0  0  0  0999 V2000
    2.9176   -1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.1754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.6754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5321    0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441   -0.3246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841   -0.3246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -2.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 28  1  0  0  0  0
  2 15  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  2  0  0  0  0
  6  4  1  6  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68227046

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
285

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHgAQCAAADCzBngQ+zvLIEgCoAzT3TASCgCAxciAI2KGvfJgKZuLSkbOUcAhk0BHY2AeQ0LMOAAABAAACEAAAAAIAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[(8-hydroxy-3-quinolyl)amino]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[(8-hydroxy-3-quinolinyl)amino]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[(8-hydroxyquinolin-3-yl)amino]propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[(8-hydroxyquinolin-3-yl)amino]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[(8-oxidanylquinolin-3-yl)amino]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[(8-hydroxy-3-quinolyl)amino]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12N2O3/c1-7(12(16)17)14-9-5-8-3-2-4-10(15)11(8)13-6-9/h2-7,14-15H,1H3,(H,16,17)/t7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZHHYPVXAUWADPW-ZETCQYMHSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
232.08479225

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
232.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)NC1=CN=C2C(=C1)C=CC=C2O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)O)NC1=CN=C2C(=C1)C=CC=C2O

> <PUBCHEM_CACTVS_TPSA>
82.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.08479225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  14  8
13  16  8
14  17  8
16  17  8
6  4  6
5  10  8
5  12  8
7  12  8
7  9  8
8  10  8
8  13  8
8  9  8

$$$$