79
  -OEChem-08130916292D

 12 12  0     0  0  0  0  0  0999 V2000
    4.5981   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  3  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
79

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
111

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjAAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAAAAAAADADBGgQ8gJIIEACwBjBnRACigCAxAiAI2CA4ZJgIoOLAkZGEIAhggADIyA4QAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-pyridinecarbonitrile

> <PUBCHEM_IUPAC_NAME>
pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
nicotinonitrile

> <PUBCHEM_NIST_INCHI>
InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H

> <PUBCHEM_NIST_INCHIKEY>
GZPHSAQLYPIAIN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.2

> <PUBCHEM_EXACT_MASS>
104.037448

> <PUBCHEM_MOLECULAR_FORMULA>
C6H4N2

> <PUBCHEM_MOLECULAR_WEIGHT>
104.10936

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CN=C1)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CN=C1)C#N

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
104.037448

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
10381608

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
NIST

> <PUBCHEM_EXT_DATASOURCE_REGID>
2836690254

> <PUBCHEM_SUBSTANCE_SYNONYM>
3-Pyridinecarbonitrile
Nicotinonitrile

> <PUBCHEM_XREF_EXT_ID>
2836690254

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.nist.gov/srd/nist1a.htm

> <PUBCHEM_CID_ASSOCIATIONS>
79  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  6  8
1  7  8
3  4  8
3  6  8
4  5  8
5  7  8

$$$$