15074
  -OEChem-02110901042D

 15 15  0     0  0  0  0  0  0999 V2000
    2.0000    1.4400    0.0000 O   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 N   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
    3.7321   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    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
    3.7321   -1.5600    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
    4.2690   -0.2500    0.0000 H   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   -1.8700    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
    3.7321    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  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
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
15074

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
108

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjIAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAQAAAADADBmgQ8gJJIEACoAjF3VACCgCA1AiAI2CE4ZNgIIHLAlZGEIQhggADIyYYUAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
pyridine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME>
pyridine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pyridine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
isonicotinamide

> <PUBCHEM_NIST_INCHI>
InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)

> <PUBCHEM_NIST_INCHIKEY>
VFQXVTODMYMSMJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.3

> <PUBCHEM_EXACT_MASS>
122.048013

> <PUBCHEM_MOLECULAR_FORMULA>
C6H6N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
122.12464

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

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

> <PUBCHEM_CACTVS_TPSA>
56

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
122.048013

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
22400347

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
UM-BBD

> <PUBCHEM_EXT_DATASOURCE_REGID>
c1173

> <PUBCHEM_SUBSTANCE_SYNONYM>
4-Pyridinecarboxamide
Isonicotinamide
Isonicotinate amide
Isonicotineamide
Isonicotinic acid amide
c1173

> <PUBCHEM_XREF_EXT_ID>
c1173

> <PUBCHEM_PUBMED_ID>
16563633

> <PUBCHEM_EXT_DATASOURCE_URL>
http://umbbd.msi.umn.edu

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://umbbd.msi.umn.edu/servlets/pageservlet?ptype=c&compID=c1173

> <PUBCHEM_CID_ASSOCIATIONS>
15074  1

> <PUBCHEM_BONDANNOTATIONS>
2  8  8
2  9  8
4  5  8
4  6  8
5  8  8
6  9  8

$$$$