5922
  -OEChem-02210611272D

 14 14  0     0  0  0  0  0  0999 V2000
    2.0000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5922

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwYoAAAAAAAAAAAAAAAAAAAAAAACwAAAAAAAABAAAAHgAAgAAIAADBAAwAiDwEmgASCJL3MAKogIIATCACNSA4IdgIJgjYbJGVwHJkCHGE2cgBwAAANIYAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
isonicotinic acid

> <PUBCHEM_IUPAC_CAS_NAME>
isonicotinic acid

> <PUBCHEM_IUPAC_NAME>
pyridine-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pyridine-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
isonicotinic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)/f/h8H

> <PUBCHEM_CACTVS_XLOGP>
0.225

> <PUBCHEM_OPENEYE_MF>
C6H5NO2

> <PUBCHEM_OPENEYE_MW>
123.109

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN=CC=C1C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN=CC=C1C(=O)O

> <PUBCHEM_CACTVS_TPSA>
50.19

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
9649

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C07446

> <PUBCHEM_SUBSTANCE_SYNONYM>
55-22-1
C07446
Isonicotinic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
55-22-1

> <PUBCHEM_XREF_EXT_ID>
C07446

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C07446

> <PUBCHEM_CID_ASSOCIATIONS>
5922  1

> <PUBCHEM_BONDANNOTATIONS>
1  3  8
1  5  8
2  4  8
2  5  8
3  7  8
4  7  8

$$$$