51049628
  -OEChem-05062414352D

 19 20  0     0  0  0  0  0  0999 V2000
    3.7320   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.8797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -1.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    1.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -0.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    0.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51049628

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
453

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByOAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAACAAAAAHgAQCAAADAzBgAQAAALAAgCIAqRWQAKAAAAgIgAICIFIAEgIAB4IgQAEQAAEoAAIgcOeQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-hydroxy-1H-quinoline-5,6,7-trione

> <PUBCHEM_IUPAC_CAS_NAME>
8-hydroxy-1H-quinoline-5,6,7-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-hydroxy-1<I>H</I>-quinoline-5,6,7-trione

> <PUBCHEM_IUPAC_NAME>
8-hydroxy-1H-quinoline-5,6,7-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-oxidanyl-1H-quinoline-5,6,7-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-hydroxy-1H-quinoline-5,6,7-trione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H5NO4/c11-6-4-2-1-3-10-5(4)7(12)9(14)8(6)13/h1-3,10,12H

> <PUBCHEM_IUPAC_INCHIKEY>
QBFIPWCDKGBYFW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
191.02185764

> <PUBCHEM_MOLECULAR_FORMULA>
C9H5NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
191.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CNC2=C(C(=O)C(=O)C(=O)C2=C1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CNC2=C(C(=O)C(=O)C(=O)C2=C1)O

> <PUBCHEM_CACTVS_TPSA>
83.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
191.02185764

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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

$$$$