529344
 OpenBabel05082101102D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 N   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
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    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
    2.8660   -1.2500    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
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5600    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
    6.0010   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
529344

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
198

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAAAAAADAzBngQ+gJIIEACoA7R3RACCgCA3AiAI2CG4ZNgIIHLAlbGEIQhggADIyYcYiAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-isopropenyl-2-pyridyl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(1-methylethenyl)-2-pyridinyl]ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-prop-1-en-2-ylpyridin-2-yl)ethanone

>  <PUBCHEM_IUPAC_NAME>
1-(4-prop-1-en-2-ylpyridin-2-yl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-prop-1-en-2-ylpyridin-2-yl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-isopropenyl-2-pyridyl)ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H11NO/c1-7(2)9-4-5-11-10(6-9)8(3)12/h4-6H,1H2,2-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QGALSOGFUDWZMF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.3

>  <PUBCHEM_EXACT_MASS>
161.084064

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H11NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
161.2

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

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

>  <PUBCHEM_CACTVS_TPSA>
30

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
161.084064

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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  5  8
2  9  8
3  4  8
3  7  8
4  5  8
7  9  8

$$$$
