ContaminantDB: Showing structure for CHEM004609: 2-ACETYLPYRIDINE

14286
  -OEChem-09042106483D

16 16  0     0  0  0  0  0  0999 V2000
    2.3158    1.1969   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943   -1.1775    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487    0.0606    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    1.2321    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007    0.1110    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    1.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160   -1.1785    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734   -0.1302   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   -1.2407   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271    2.2126    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929    2.0209   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951   -1.7568   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -1.7603    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.9350    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520   -0.2366   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -2.2432   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  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  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14286

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.15
11 0.15
15 0.15
16 0.15
2 -0.62
3 0.4
4 -0.15
5 0.42
6 -0.15
7 0.06
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 2 3 4 6 8 9 rings

> <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_CONFORMER_ID>
000037CE00000001

> <PUBCHEM_MMFF94_ENERGY>
20.9122

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18266731570575256057
12897270 3 18338519754294592116
14325111 11 18410575063299220097
16945 1 18266740181984606247
18185500 45 18265052629120089255
19973954 147 18411421704474726792
21040471 1 18338797810366597697
23552423 10 18260831509639645078
2748010 2 18410011039540470055
29004967 10 18189903182583370569
369184 2 18413668015304149689
5084963 1 18271803471569195481

> <PUBCHEM_SHAPE_MULTIPOLES>
174.37
3.64
1.51
0.6
1.01
0.02
0
0.25
0
0
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
359.814

> <PUBCHEM_SHAPE_VOLUME>
99.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004609: 2-ACETYLPYRIDINE

Structure for CHEM004609: 2-ACETYLPYRIDINE