5699
  -OEChem-04262417202D

 22 23  0     0  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
    4.6660    2.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.8246    0.0000 O   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
    3.8000   -0.3246    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
    5.5321   -0.3246    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
    2.9061   -0.8593    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
    5.5321    0.6754    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
    2.0000    0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.4446    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
    6.0690    0.9854    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
    1.4643    1.0083    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
    7.8010   -0.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5699

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
336

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADAyBmAAwzoLAAgCIAqTSSACCAAAlIgAIiAGHTMgKJjrSlbOEcYhkwBHY2ceayLCOAAABAAACEAAAAAIAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-hydroxy-4-oxo-1<I>H</I>-quinoline-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-oxidanyl-4-oxidanylidene-1H-quinoline-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-hydroxy-4-keto-1H-quinoline-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
FBZONXHGGPHHIY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
205.03750770

> <PUBCHEM_MOLECULAR_FORMULA>
C10H7NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
205.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
86.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
205.03750770

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  13  8
11  14  8
13  14  8
5  6  8
5  8  8
6  10  8
6  7  8
7  11  8
7  9  8
8  12  8
9  12  8

$$$$