14286
  DSViewer          3D                             0

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.6051   -2.2567    0.0001 O   0  0  0  0  0  0  0  0  0  1
    5.0520   -0.9407   -0.0004 N   0  0  0  0  0  0  0  0  0  2
    3.8200   -0.2584    0.0001 C   0  0  0  0  0  0  0  0  0  3
    3.7863    1.0738    0.0004 C   0  0  0  0  0  0  0  0  0  4
    2.5711   -1.0212    0.0003 C   0  0  0  0  0  0  0  0  0  5
    5.0355    1.8213    0.0001 C   0  0  0  0  0  0  0  0  0  6
    1.2490   -0.3073    0.0008 C   0  0  0  0  0  0  0  0  0  7
    6.1840    1.1529   -0.0003 C   0  0  0  0  0  0  0  0  0  8
    6.1599   -0.3108   -0.0006 C   0  0  0  0  0  0  0  0  0  9
    2.8314    1.5993    0.0007 H   0  0  0  0  0  0  0  0  0 10
    5.0288    2.9113    0.0004 H   0  0  0  0  0  0  0  0  0 11
    1.4171    0.7696    0.0010 H   0  0  0  0  0  0  0  0  0 12
    0.6850   -0.5866    0.8908 H   0  0  0  0  0  0  0  0  0 13
    0.6845   -0.5863   -0.8889 H   0  0  0  0  0  0  0  0  0 14
    7.1333    1.6885   -0.0005 H   0  0  0  0  0  0  0  0  0 15
    7.0975   -0.8666   -0.0010 H   0  0  0  0  0  0  0  0  0 16
  1  5  2  0  0  0
  2  3  1  0  0  0
  2  9  2  0  0  0
  3  4  2  0  0  0
  3  5  1  0  0  0
  4  6  1  0  0  0
  4 10  1  0  0  0
  5  7  1  0  0  0
  6  8  2  0  0  0
  6 11  1  0  0  0
  7 12  1  0  0  0
  7 13  1  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14286

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
112

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiIAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAAAAAACAzBlgQ+gJIIEACoAbR3RACCgCA3AiAI2CG4ZNgIIPLAlbGEIQhggADIyYcYiAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-pyridyl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-pyridinyl)ethanone

> <PUBCHEM_IUPAC_NAME>
1-pyridin-2-ylethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-pyridin-2-ylethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-pyridyl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
AJKVQEKCUACUMD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
121.053

> <PUBCHEM_MOLECULAR_FORMULA>
C7H7NO

> <PUBCHEM_MOLECULAR_WEIGHT>
121.137

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC=CC=N1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC=CC=N1

> <PUBCHEM_CACTVS_TPSA>
30

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
121.053

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  3  8
2  9  8
3  4  8
4  6  8
6  8  8
8  9  8

$$$$
