10367
  -OEChem-04262411562D

 17 17  0     0  0  0  0  0  0999 V2000
    7.7331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    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  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  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>
10367

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
184

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAACAAACAiBlgAwiJIIEgCoASTyTASCgCAnAiAImCGwbNgKJvLAlbGEcQhkwAHY2YeYyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
pyridine-2,6-dicarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
pyridine-2,6-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
pyridine-2,6-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME>
pyridine-2,6-dicarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pyridine-2,6-dicarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dipicolinic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
WJJMNDUMQPNECX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
167.02185764

> <PUBCHEM_MOLECULAR_FORMULA>
C7H5NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
167.12

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

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

> <PUBCHEM_CACTVS_TPSA>
87.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
167.02185764

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

$$$$