1066
  -OEChem-02210611502D

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

> <PUBCHEM_COMPOUND_CID>
1066

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4YoAAAAAAAAAAAAAAAAAAAAAAACwAAAAAAAABAAAAHgAAgAAIAADBCAwAiDwEngASCJL3NAOogIIETCACNyC4IdgIJgrYbLGVwPpmiHGE2dgBwAJZ28cAAAAOAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/f/h9,11H

> <PUBCHEM_CACTVS_XLOGP>
-0.287

> <PUBCHEM_OPENEYE_MF>
C7H5NO4

> <PUBCHEM_OPENEYE_MW>
167.119

> <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>
87.49

> <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_SUBSTANCE_ID>
6487

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C03722

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 2.4.2.19

> <PUBCHEM_SUBSTANCE_SYNONYM>
2,3-Pyridinedicarboxylic acid
89-00-9
C03722
Pyridine-2,3-dicarboxylate
Quinolinate
Quinolinic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
89-00-9

> <PUBCHEM_XREF_EXT_ID>
C03722

> <PUBCHEM_GENBANK_PROTEIN_ID>
1941991
1941992
3891647
3891648
3891649
3891650
3891651
3891652
4139878
4139879
4139880
4139881
4139882
4139883
4139884
4139885
4139886
4139887
4139888
4139889
4139890
4139891
4139892
4139893
4139894
4139895

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C03722

> <PUBCHEM_CID_ASSOCIATIONS>
1066  1

> <PUBCHEM_BONDANNOTATIONS>
1  2  8
1  3  8
2  4  8
3  8  8
4  5  8
5  8  8

$$$$