5324568
  -OEChem-08130916292D

 15 15  0     0  0  0  0  0  0999 V2000
    3.7321    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5324568

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
103

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjIAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAAECAAADADBGgQ8gJIYEACgAjBnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAYQAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
pyridine-3-carbaldehyde oxime

> <PUBCHEM_IUPAC_CAS_NAME>
3-pyridinecarboxaldehyde oxime

> <PUBCHEM_IUPAC_NAME>
(NE)-N-(pyridin-3-ylmethylidene)hydroxylamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(NE)-N-(pyridin-3-ylmethylidene)hydroxylamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
nicotinaldehyde oxime

> <PUBCHEM_NIST_INCHI>
InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+

> <PUBCHEM_NIST_INCHIKEY>
YBKOPFQCLSPTPV-VMPITWQZSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
122.048013

> <PUBCHEM_MOLECULAR_FORMULA>
C6H6N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
122.12464

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CN=C1)C=NO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CN=C1)/C=N/O

> <PUBCHEM_CACTVS_TPSA>
45.5

> <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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_SUBSTANCE_ID>
10398212

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
NIST

> <PUBCHEM_EXT_DATASOURCE_REGID>
3881115147

> <PUBCHEM_SUBSTANCE_SYNONYM>
3-Pyridinecarboxaldehyde, oxime
Nicotinaldehyde, oxime

> <PUBCHEM_XREF_EXT_ID>
3881115147

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

> <PUBCHEM_CID_ASSOCIATIONS>
5324568  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  6  8
2  8  8
4  5  8
4  6  8
5  7  8
7  8  8

$$$$