14282
 OpenBabel05082101102D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.0000    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  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
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14282

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
106

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiIAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAAAAAADATBmgQ+gJIIEACoArB3RACCgCA1AiAI2CE4ZNgIIHLAlZGEIQhggADIyYYUAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-pyridyl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-pyridin-4-ylethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-pyridin-4-ylethanone

>  <PUBCHEM_IUPAC_NAME>
1-pyridin-4-ylethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-pyridin-4-ylethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-pyridyl)ethanone

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

>  <PUBCHEM_IUPAC_INCHIKEY>
WMQUKDQWMMOHSA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.5

>  <PUBCHEM_EXACT_MASS>
121.052764

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H7NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
121.14

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

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

>  <PUBCHEM_CACTVS_TPSA>
30

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
121.052764

>  <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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
2  8  8
2  9  8
3  5  8
3  6  8
5  8  8
6  9  8

$$$$
