ContaminantDB: Showing structure for CHEM025781: 5-Acetyl-2-methylpyridine

95292
  -OEChem-10091922053D

19 19  0     0  0  0  0  0  0999 V2000
   -2.7795    1.1282   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850   -1.2032    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768    0.0593    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506   -0.0264    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431    1.2489    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351   -1.1295    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290    0.0627   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412   -0.1015   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -1.2524   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    2.2131    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    2.1352   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462   -2.1014    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827   -1.1419    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466    0.3861   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473    0.3874    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -1.8254    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6713   -1.8257   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9761   -1.0376   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
95292

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.06
11 0.15
12 0.15
13 0.15
2 -0.62
3 0.09
4 0.17
5 -0.15
6 -0.15
7 0.16
8 0.42
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 2 3 4 5 6 7 rings

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001743C00000001

> <PUBCHEM_MMFF94_ENERGY>
25.1479

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411690010954880290
12032990 46 18412552015529305774
12897270 3 18409726279145867007
12932764 1 17313095345853937109
14128692 85 18341896345781571855
14325111 11 18410856585578567296
16945 1 18410573942238766404
193761 8 17546165199583474470
20201158 50 18408884031658938315
21040471 1 18338517572424799360
23235685 24 18410288099533536296
23402655 69 18268695123003594901
23552423 10 18333452057851933215
2748010 2 18266738158970782780
29004967 10 18409732845913524784
5084963 1 18270683176731817721
528886 8 18411131407534749153

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
4.74
1.43
0.6
0.25
0.05
0
-0.53
0
-0.33
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
401.837

> <PUBCHEM_SHAPE_VOLUME>
111.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM025781: 5-Acetyl-2-methylpyridine

Structure for CHEM025781: 5-Acetyl-2-methylpyridine