Cannabis Compound Database: Showing structure for CDB005469 (3-Acetylpyridine)

9589
  -OEChem-09042105103D

16 16  0     0  0  0  0  0  0999 V2000
    2.3958   -1.1449    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    1.2481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818   -0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337   -0.0933   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634   -1.2322   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046    1.1454    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524   -1.1675   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    1.2168   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432    0.0858    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187   -2.2060   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941    2.1084    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777    1.7914   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785    1.0029   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783    1.7909    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536   -2.0694   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231    0.1907    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9589

> <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 0.09
4 0.42
5 -0.15
6 0.16
7 -0.15
8 0.06
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 2 3 5 6 7 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>
0000257500000001

> <PUBCHEM_MMFF94_ENERGY>
23.5373

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18266451203620941009
12897270 3 18339363084055523380
14325111 11 18410856546865845857
14390081 3 18342174522366077304
16945 1 18266458895923237537
19973954 147 18411421704522180080
21040471 1 18338798896951054113
23552423 10 18261111880820362102
2748010 2 18410575088973870647
29004967 10 18262522631389779298
369184 2 18410572894335285531
5084963 1 18272084942250906368

> <PUBCHEM_SHAPE_MULTIPOLES>
174.37
3.62
1.51
0.6
0.95
0.02
0
0.17
0
0
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
360.543

> <PUBCHEM_SHAPE_VOLUME>
99.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005469 (3-Acetylpyridine)

Structure for CDB005469 (3-Acetylpyridine)