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
$$$$