1066
 OpenBabel05082101102D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1066

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
204

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAACAAADAjBngQ8iJIIEgCoAzT3TASCgCA3AiAI2CG4bNgKJvrAlbGEcYhmwAHY2cfbWQIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
pyridine-2,3-dicarboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
pyridine-2,3-dicarboxylic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
pyridine-2,3-dicarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
pyridine-2,3-dicarboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pyridine-2,3-dicarboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
quinolinic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)

>  <PUBCHEM_IUPAC_INCHIKEY>
GJAWHXHKYYXBSV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.2

>  <PUBCHEM_EXACT_MASS>
167.021858

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H5NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
167.12

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

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

>  <PUBCHEM_CACTVS_TPSA>
87.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
167.021858

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
5  10  8
5  7  8
6  7  8
6  8  8
8  9  8
9  10  8

$$$$
