Cannabis Compound Database: Showing structure for CDB005478 (4-Acetylpyridine)

14282
  -OEChem-12282221023D

16 16  0     0  0  0  0  0  0999 V2000
   -2.3477   -1.1828   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    0.0680    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -0.0391   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -0.0947    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    1.1894   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587   -1.2140   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565    1.1919    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523    1.1886   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402   -1.1073    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545    2.1394   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -2.1942    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483    1.7728   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464    1.7729    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215    0.9385    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    2.1203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -1.9938    0.0010 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_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.15
11 0.15
15 0.15
16 0.15
2 -0.62
3 0.09
4 0.42
5 -0.15
6 -0.15
7 0.06
8 0.16
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 2 3 5 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>
000037CA00000001

> <PUBCHEM_MMFF94_ENERGY>
23.3135

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18338513152971978239
14325111 11 18410856594084118848
14390081 3 18342453751006313897
16945 1 18266740177642257124
18185500 45 18340205193755605162
19973954 147 18409732880437027157
21040471 1 18266740362568463460
23402655 69 18269259189553535133
23552423 10 18333454243890086086
2748010 2 18411138043222272228
29004967 10 18408888425389142906
5084963 1 18272092763412758633

> <PUBCHEM_SHAPE_MULTIPOLES>
174.37
3.57
1.53
0.6
0.98
0.02
0
0.2
0
-0.02
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
360.452

> <PUBCHEM_SHAPE_VOLUME>
99.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005478 (4-Acetylpyridine)

Structure for CDB005478 (4-Acetylpyridine)