95910
  DSViewer          3D                             0

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.2715    0.7645    0.0001 O   0  0  0  0  0  0  0  0  0  1
    6.1497   -1.1584   -0.0000 N   0  0  0  0  0  0  0  0  0  2
    3.6247   -1.2586    0.0003 C   0  0  0  0  0  0  0  0  0  3
    4.9285   -0.4500    0.0001 C   0  0  0  0  0  0  0  0  0  4
    2.3092   -0.4709    0.0004 C   0  0  0  0  0  0  0  0  0  5
    4.9426    0.8840    0.0001 C   0  0  0  0  0  0  0  0  0  6
    1.0152   -1.2309    0.0007 C   0  0  0  0  0  0  0  0  0  7
    6.2110    1.5974   -0.0000 C   0  0  0  0  0  0  0  0  0  8
    7.3407    0.8999   -0.0002 C   0  0  0  0  0  0  0  0  0  9
    7.2747   -0.5593   -0.0002 C   0  0  0  0  0  0  0  0  0 10
    3.6295   -1.8877   -0.8898 H   0  0  0  0  0  0  0  0  0 11
    3.6297   -1.8876    0.8905 H   0  0  0  0  0  0  0  0  0 12
    4.0046    1.4392    0.0002 H   0  0  0  0  0  0  0  0  0 13
    1.2218   -2.3011    0.0009 H   0  0  0  0  0  0  0  0  0 14
    0.4411   -0.9724   -0.8891 H   0  0  0  0  0  0  0  0  0 15
    0.4414   -0.9720    0.8907 H   0  0  0  0  0  0  0  0  0 16
    6.2332    2.6872   -0.0000 H   0  0  0  0  0  0  0  0  0 17
    8.3044    1.4092   -0.0003 H   0  0  0  0  0  0  0  0  0 18
    8.1962   -1.1414   -0.0003 H   0  0  0  0  0  0  0  0  0 19
  1  5  2  0  0  0
  2  4  1  0  0  0
  2 10  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  4  6  2  0  0  0
  5  7  1  0  0  0
  6  8  1  0  0  0
  6 13  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  8  9  2  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
 10 19  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
95910

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
122

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAAAAAACAzBlgQ+gJIIEACoAbR3RACCgCAxAiAI2CE4ZJgIIPrAlZGEIAhggADIyAcYiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-pyridyl)propan-2-one

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

> <PUBCHEM_IUPAC_NAME>
1-pyridin-2-ylpropan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-pyridin-2-ylpropan-2-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H9NO/c1-7(10)6-8-4-2-3-5-9-8/h2-5H,6H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
TZTXTIBZSSSFDI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.6

> <PUBCHEM_EXACT_MASS>
135.068

> <PUBCHEM_MOLECULAR_FORMULA>
C8H9NO

> <PUBCHEM_MOLECULAR_WEIGHT>
135.163

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)CC1=CC=CC=N1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)CC1=CC=CC=N1

> <PUBCHEM_CACTVS_TPSA>
30

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
135.068

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  10  8
2  4  8
4  6  8
6  8  8
8  9  8
9  10  8

$$$$
